Showing NP-Card for β-cellotriose (NP0211296) (2025)

Record InformationVersion2.0Created at2022-09-05 09:31:26 UTCUpdated at2022-09-05 09:31:26 UTC NP-MRD IDNP0211296Secondary Accession NumbersNoneNatural Product IdentificationCommon Nameβ-cellotrioseDescriptionBeta-cellotriose, also known as endoglucanase or rayon, purified, belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds. Beta-cellotriose is an extremely weak basic (essentially neutral) compound (based on its pKa). β-cellotriose is found in Catharanthus roseus. β-cellotriose was first documented in 2003 (PMID: 12504386). A cellotriose with a beta-configuration at the anomeric position.Structure

MOL3D MOLSDFPDBSMILESInChI

MOL for NP0211296 (β-cellotriose)

 Mrv0541 05041402102D 49 51 0 0 1 0 999 V2000 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8579 -4.1250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7145 -3.7125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4289 -1.6500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5724 -5.3625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 -4.9500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2868 -4.9500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4289 -2.4750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7145 -5.3625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8579 -4.9500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 -4.1250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2868 -4.1250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7145 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4289 -4.9500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2822 -0.8748 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3276 -4.7570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0980 -3.5692 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1842 -0.6055 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.8250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3848 -5.5058 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2822 -5.7252 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5690 -5.7252 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.0625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1842 -5.9945 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0454 -4.8067 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2822 -3.3498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -4.5375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -3.3000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -5.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4 1 1 1 0 0 0 5 2 1 1 0 0 0 6 3 1 1 0 0 0 7 4 1 0 0 0 0 8 7 1 0 0 0 0 11 9 1 0 0 0 0 12 8 1 0 0 0 0 13 10 1 0 0 0 0 14 5 1 0 0 0 0 14 9 1 0 0 0 0 15 6 1 0 0 0 0 15 10 1 0 0 0 0 16 11 1 0 0 0 0 17 12 1 0 0 0 0 18 13 1 0 0 0 0 19 1 1 0 0 0 0 20 2 1 0 0 0 0 21 3 1 0 0 0 0 7 22 1 6 0 0 0 8 23 1 1 0 0 0 9 24 1 1 0 0 0 10 25 1 1 0 0 0 11 26 1 6 0 0 0 12 27 1 6 0 0 0 13 28 1 6 0 0 0 16 29 1 1 0 0 0 30 5 1 0 0 0 0 30 16 1 0 0 0 0 31 4 1 0 0 0 0 31 17 1 0 0 0 0 32 6 1 0 0 0 0 32 18 1 0 0 0 0 14 33 1 6 0 0 0 18 33 1 1 0 0 0 15 34 1 6 0 0 0 17 34 1 1 0 0 0 4 35 1 6 0 0 0 5 36 1 6 0 0 0 6 37 1 6 0 0 0 7 38 1 1 0 0 0 8 39 1 6 0 0 0 9 40 1 6 0 0 0 10 41 1 6 0 0 0 11 42 1 1 0 0 0 12 43 1 1 0 0 0 13 44 1 1 0 0 0 14 45 1 1 0 0 0 15 46 1 1 0 0 0 16 47 1 6 0 0 0 17 48 1 6 0 0 0 18 49 1 6 0 0 0M END

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3D MOL for NP0211296 (β-cellotriose)

 RDKit 3D 66 68 0 0 0 0 0 0 0 0999 V2000 -4.9830 -1.1843 -2.4461 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3843 0.0445 -2.1011 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9002 0.4329 -0.7315 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5557 -0.5443 0.1639 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6686 -0.0814 1.1712 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5175 0.2554 0.5090 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4280 -0.5705 0.7299 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3450 0.2494 1.3373 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7283 0.5155 2.7977 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7759 -0.7068 3.4399 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8918 -0.3555 1.3964 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3028 -0.8248 0.1133 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5725 -1.2762 0.2963 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5797 -0.5395 -0.3489 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3828 -1.3174 -1.3295 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5663 -1.4405 -2.6419 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2390 -0.1801 -3.0972 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4994 -0.6059 -1.7355 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3500 -0.1800 -0.7617 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3924 0.5107 -1.3840 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5781 0.8548 0.0475 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3867 1.5214 0.9590 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4061 0.1802 0.7024 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5970 1.2034 1.2358 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3578 -1.9488 -0.1543 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7306 -2.8741 -1.0802 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9676 -1.2581 -0.5387 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8003 -2.2938 -0.9282 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3804 1.0056 1.8871 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.6662 0.4984 2.2024 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6389 2.2220 1.0235 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7222 3.2371 1.2949 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4685 1.8162 -0.4072 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.2374 2.7061 -1.1908 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5023 -1.5638 -3.2271 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6398 0.7865 -2.8685 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2936 -0.1144 -2.0350 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0244 0.4211 -0.8161 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5904 -0.9677 1.8364 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7074 -1.3786 1.4415 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3064 1.2614 0.8611 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1212 1.0751 3.2939 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6015 1.1514 2.9049 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0433 -0.9549 3.9280 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1776 0.0081 -0.6090 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0474 0.2724 -0.8961 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6378 -2.3336 -0.9617 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7800 -2.1728 -2.5952 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3009 -1.8485 -3.4083 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2963 0.0652 -2.9802 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7956 -0.9457 -0.1348 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1399 0.7863 -2.2966 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1877 1.6052 -0.6694 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9960 0.8264 1.3440 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7837 -0.4882 1.4956 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2087 1.7977 1.7607 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0899 -2.4419 0.8347 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2857 -3.5690 -0.6324 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8109 -0.5119 -1.3396 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5997 -3.1435 -0.4705 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9667 1.3440 2.8313 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5577 -0.4436 2.5500 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6504 2.6606 1.2458 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1147 4.1416 1.2085 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4093 2.0317 -0.7230 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7814 3.5715 -1.3032 H 0 0 0 0 0 0 0 0 0 0 0 0 19 20 1 0 19 18 1 0 18 15 1 0 15 16 1 0 16 17 1 0 15 14 1 0 14 13 1 0 13 12 1 0 12 11 1 0 11 8 1 0 8 9 1 0 9 10 1 0 8 7 1 0 7 6 1 0 6 5 1 0 5 4 1 0 4 3 1 0 3 2 1 0 2 1 1 0 3 33 1 0 33 34 1 0 33 31 1 0 31 32 1 0 31 29 1 0 29 30 1 0 7 27 1 0 27 28 1 0 27 25 1 0 25 26 1 0 14 23 1 0 23 24 1 0 23 21 1 0 21 22 1 0 21 19 1 0 25 12 1 0 29 5 1 0 19 51 1 1 20 52 1 0 15 47 1 1 16 48 1 0 16 49 1 0 17 50 1 0 14 46 1 6 12 45 1 6 8 41 1 6 9 42 1 0 9 43 1 0 10 44 1 0 7 40 1 1 5 39 1 1 3 38 1 6 2 36 1 0 2 37 1 0 1 35 1 0 33 65 1 6 34 66 1 0 31 63 1 6 32 64 1 0 29 61 1 1 30 62 1 0 27 59 1 6 28 60 1 0 25 57 1 1 26 58 1 0 23 55 1 1 24 56 1 0 21 53 1 6 22 54 1 0M END

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3D SDF for NP0211296 (β-cellotriose)

 Mrv0541 05041402102D 49 51 0 0 1 0 999 V2000 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8579 -4.1250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7145 -3.7125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4289 -1.6500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5724 -5.3625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 -4.9500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2868 -4.9500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4289 -2.4750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7145 -5.3625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8579 -4.9500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 -4.1250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2868 -4.1250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7145 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4289 -4.9500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2822 -0.8748 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3276 -4.7570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0980 -3.5692 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1842 -0.6055 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.8250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3848 -5.5058 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2822 -5.7252 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5690 -5.7252 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.0625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1842 -5.9945 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0454 -4.8067 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2822 -3.3498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -4.5375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -3.3000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -5.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4 1 1 1 0 0 0 5 2 1 1 0 0 0 6 3 1 1 0 0 0 7 4 1 0 0 0 0 8 7 1 0 0 0 0 11 9 1 0 0 0 0 12 8 1 0 0 0 0 13 10 1 0 0 0 0 14 5 1 0 0 0 0 14 9 1 0 0 0 0 15 6 1 0 0 0 0 15 10 1 0 0 0 0 16 11 1 0 0 0 0 17 12 1 0 0 0 0 18 13 1 0 0 0 0 19 1 1 0 0 0 0 20 2 1 0 0 0 0 21 3 1 0 0 0 0 7 22 1 6 0 0 0 8 23 1 1 0 0 0 9 24 1 1 0 0 0 10 25 1 1 0 0 0 11 26 1 6 0 0 0 12 27 1 6 0 0 0 13 28 1 6 0 0 0 16 29 1 1 0 0 0 30 5 1 0 0 0 0 30 16 1 0 0 0 0 31 4 1 0 0 0 0 31 17 1 0 0 0 0 32 6 1 0 0 0 0 32 18 1 0 0 0 0 14 33 1 6 0 0 0 18 33 1 1 0 0 0 15 34 1 6 0 0 0 17 34 1 1 0 0 0 4 35 1 6 0 0 0 5 36 1 6 0 0 0 6 37 1 6 0 0 0 7 38 1 1 0 0 0 8 39 1 6 0 0 0 9 40 1 6 0 0 0 10 41 1 6 0 0 0 11 42 1 1 0 0 0 12 43 1 1 0 0 0 13 44 1 1 0 0 0 14 45 1 1 0 0 0 15 46 1 1 0 0 0 16 47 1 6 0 0 0 17 48 1 6 0 0 0 18 49 1 6 0 0 0M END> <DATABASE_ID>NP0211296> <DATABASE_NAME>NP-MRD> <SMILES>[H][C@@]1(O)O[C@]([H])(CO)[C@@]([H])(O[C@]2([H])O[C@]([H])(CO)[C@@]([H])(O[C@]3([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]3([H])O)[C@]([H])(O)[C@@]2([H])O)[C@]([H])(O)[C@@]1([H])O> <INCHI_IDENTIFIER>InChI=1S/C18H32O16/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24/h4-29H,1-3H2/t4-,5-,6-,7-,8+,9-,10-,11-,12-,13-,14-,15-,16-,17+,18+/m1/s1> <INCHI_KEY>FYGDTMLNYKFZSV-CSHPIKHBSA-N> <FORMULA>C18H32O16> <MOLECULAR_WEIGHT>504.4371> <EXACT_MASS>504.169034976> <JCHEM_ACCEPTOR_COUNT>16> <JCHEM_AVERAGE_POLARIZABILITY>46.290824992559415> <JCHEM_BIOAVAILABILITY>0> <JCHEM_DONOR_COUNT>11> <JCHEM_FORMAL_CHARGE>0> <JCHEM_GHOSE_FILTER>0> <JCHEM_IUPAC>(2R,3R,4R,5S,6R)-5-{[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-(hydroxymethyl)oxane-2,3,4-triol> <ALOGPS_LOGP>-2.74> <JCHEM_LOGP>-6.474210509333335> <ALOGPS_LOGS>0.04> <JCHEM_MDDR_LIKE_RULE>1> <JCHEM_NUMBER_OF_RINGS>3> <JCHEM_PHYSIOLOGICAL_CHARGE>0> <JCHEM_PKA>11.96130612207531> <JCHEM_PKA_STRONGEST_ACIDIC>11.215222724145232> <JCHEM_PKA_STRONGEST_BASIC>-3.6483775752014047> <JCHEM_POLAR_SURFACE_AREA>268.67999999999995> <JCHEM_REFRACTIVITY>100.75> <JCHEM_ROTATABLE_BOND_COUNT>7> <JCHEM_RULE_OF_FIVE>0> <ALOGPS_SOLUBILITY>5.54e+02 g/l> <JCHEM_TRADITIONAL_IUPAC>(2R,3R,4R,5S,6R)-5-{[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-(hydroxymethyl)oxane-2,3,4-triol> <JCHEM_VEBER_RULE>0$$$$

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3D-SDF for NP0211296 (β-cellotriose)

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PDB for NP0211296 (β-cellotriose)

HEADER PROTEIN 04-MAY-14 NONETITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 04-MAY-14 0 HETATM 1 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0HETATM 2 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0HETATM 3 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0HETATM 4 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0HETATM 5 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0HETATM 6 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0HETATM 7 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0HETATM 8 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0HETATM 9 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0HETATM 10 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0HETATM 11 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0HETATM 12 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0HETATM 13 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0HETATM 14 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0HETATM 15 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0HETATM 16 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0HETATM 17 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0HETATM 18 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0HETATM 19 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0HETATM 20 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0HETATM 21 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0HETATM 22 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0HETATM 23 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0HETATM 24 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0HETATM 25 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0HETATM 26 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0HETATM 27 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0HETATM 28 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0HETATM 29 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0HETATM 30 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0HETATM 31 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0HETATM 32 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0HETATM 33 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0HETATM 34 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0HETATM 35 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0HETATM 36 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0HETATM 37 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0HETATM 38 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0HETATM 39 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0HETATM 40 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0HETATM 41 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0HETATM 42 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0HETATM 43 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0HETATM 44 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0HETATM 45 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0HETATM 46 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0HETATM 47 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0HETATM 48 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0HETATM 49 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0CONECT 1 4 19 CONECT 2 5 20 CONECT 3 6 21 CONECT 4 1 7 31 35 CONECT 5 2 14 30 36 CONECT 6 3 15 32 37 CONECT 7 4 8 22 38 CONECT 8 7 12 23 39 CONECT 9 11 14 24 40 CONECT 10 13 15 25 41 CONECT 11 9 16 26 42 CONECT 12 8 17 27 43 CONECT 13 10 18 28 44 CONECT 14 5 9 33 45 CONECT 15 6 10 34 46 CONECT 16 11 29 30 47 CONECT 17 12 31 34 48 CONECT 18 13 32 33 49 CONECT 19 1 CONECT 20 2 CONECT 21 3 CONECT 22 7 CONECT 23 8 CONECT 24 9 CONECT 25 10 CONECT 26 11 CONECT 27 12 CONECT 28 13 CONECT 29 16 CONECT 30 5 16 CONECT 31 4 17 CONECT 32 6 18 CONECT 33 14 18 CONECT 34 15 17 CONECT 35 4 CONECT 36 5 CONECT 37 6 CONECT 38 7 CONECT 39 8 CONECT 40 9 CONECT 41 10 CONECT 42 11 CONECT 43 12 CONECT 44 13 CONECT 45 14 CONECT 46 15 CONECT 47 16 CONECT 48 17 CONECT 49 18 MASTER 0 0 0 0 0 0 0 0 49 0 102 0END

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3D PDB for NP0211296 (β-cellotriose)

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SMILES for NP0211296 (β-cellotriose)

[H][C@@]1(O)O[C@]([H])(CO)[C@@]([H])(O[C@]2([H])O[C@]([H])(CO)[C@@]([H])(O[C@]3([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]3([H])O)[C@]([H])(O)[C@@]2([H])O)[C@]([H])(O)[C@@]1([H])O

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INCHI for NP0211296 (β-cellotriose)

InChI=1S/C18H32O16/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24/h4-29H,1-3H2/t4-,5-,6-,7-,8+,9-,10-,11-,12-,13-,14-,15-,16-,17+,18+/m1/s1

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Structure for NP0211296 (β-cellotriose)

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3D Structure for NP0211296 (β-cellotriose)

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Synonyms

Value	Source
b-Cellotriose	Generator
Β-cellotriose	Generator
Endoglucanase	MeSH
Endoglucanase a	MeSH
endo 1,4 beta Glucanase	MeSH
Endoglucanase y	MeSH
Endoglucanase C	MeSH
Rayon	MeSH
beta-1,4-Glucan-4-glucanohydrolase	MeSH
Viscose fiber	MeSH
Endoglucanase e	MeSH
Rayon, purified	MeSH
Regenerated cellulose	MeSH
Cellulase	MeSH
Cellulysin	MeSH
Cellulose, regenerated	MeSH
endo-1,4-beta-Glucanase	MeSH
beta 1,4 Glucan 4 glucanohydrolase	MeSH
Endoglucanase IV	MeSH

Chemical FormulaC₁₈H₃₂O₁₆Average Mass504.4371 DaMonoisotopic Mass504.16903 DaIUPAC Name(2R,3R,4R,5S,6R)-5-{[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-(hydroxymethyl)oxane-2,3,4-triolTraditional Name(2R,3R,4R,5S,6R)-5-{[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-(hydroxymethyl)oxane-2,3,4-triolCAS Registry NumberNot AvailableSMILES

[H][C@@]1(O)O[C@]([H])(CO)[C@@]([H])(O[C@]2([H])O[C@]([H])(CO)[C@@]([H])(O[C@]3([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]3([H])O)[C@]([H])(O)[C@@]2([H])O)[C@]([H])(O)[C@@]1([H])O

InChI Identifier

InChI=1S/C18H32O16/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24/h4-29H,1-3H2/t4-,5-,6-,7-,8+,9-,10-,11-,12-,13-,14-,15-,16-,17+,18+/m1/s1

InChI KeyFYGDTMLNYKFZSV-CSHPIKHBSA-NExperimental SpectraNot AvailablePredicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift SubmissionsNot AvailableSpeciesSpecies of Origin

Species Name	Source	Reference
Catharanthus roseus	LOTUS Database	35616633

Chemical TaxonomyDescription Belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds.KingdomOrganic compounds Super ClassOrganic oxygen compounds ClassOrganooxygen compounds Sub ClassCarbohydrates and carbohydrate conjugates Direct ParentOligosaccharides Alternative Parents

Substituents

Oligosaccharide
O-glycosyl compound
Glycosyl compound
Oxane
Secondary alcohol
Hemiacetal
Oxacycle
Organoheterocyclic compound
Polyol
Acetal
Hydrocarbon derivative
Primary alcohol
Alcohol
Aliphatic heteromonocyclic compound

Molecular FrameworkAliphatic heteromonocyclic compoundsExternal Descriptors

cellotriose (CHEBI:41753 )

Physical PropertiesStateNot AvailableExperimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	-2.7	ALOGPS
logP	-6.5	ChemAxon
logS	0.04	ALOGPS
pKa (Strongest Acidic)	11.22	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	268.68 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	100.75 m³·mol⁻¹	ChemAxon
Polarizability	46.29 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon