locoracemoside B
PubChem CID: 24850616
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| Compound Synonyms | locoracemoside B, 3'-O-benzoyl-6'-O-beta-glucuronopyranosyl- 1'-O-p-methoxybenzyl-beta-D-glucopyranoside, 4-methoxybenzyl 3-O-benzoyl-6-O-beta-D-glucopyranuronosyl-beta-D-glucopyranoside, CHEBI:66588, Q27135203 |
|---|---|
| Topological Polar Surface Area | 211.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 844.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (2S,3S,4S,5R,6R)-6-[[(2R,3R,4S,5R,6R)-4-benzoyloxy-3,5-dihydroxy-6-[(4-methoxyphenyl)methoxy]oxan-2-yl]methoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | -0.3 |
| Is Pains | False |
| Molecular Formula | C27H32O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VHIOJRIABYFBNA-LRYVTLDSSA-N |
| Fcsp3 | 0.4814814814814814 |
| Rotatable Bond Count | 11.0 |
| Compound Name | locoracemoside B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 580.179 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 580.179 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 580.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.7724271658536606 |
| Inchi | InChI=1S/C27H32O14/c1-36-15-9-7-13(8-10-15)11-37-27-21(32)22(40-25(35)14-5-3-2-4-6-14)17(28)16(39-27)12-38-26-20(31)18(29)19(30)23(41-26)24(33)34/h2-10,16-23,26-32H,11-12H2,1H3,(H,33,34)/t16-,17-,18+,19+,20-,21-,22+,23+,26-,27-/m1/s1 |
| Smiles | COC1=CC=C(C=C1)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)O)OC(=O)C4=CC=CC=C4)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Symplocos Racemosa (Plant) Rel Props:Source_db:cmaup_ingredients