Mudanoside B
PubChem CID: 21604164
Connections displayed (default: 10).
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| Compound Synonyms | Mudanoside B, UNII-09PWZ2Y0RK, 09PWZ2Y0RK, 203511-37-9, Benzoic acid, 3-((6-o-D-apio-beta-D-furanosyl-beta-D-glucopyranosyl)oxy)-4,5-dihydroxy-, 3-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxybenzoic acid, DTXSID101347357, Q27236496, BENZOIC ACID, 3-((6-O-D-APIO-.BETA.-D-FURANOSYL-.BETA.-D-GLUCOPYRANOSYL)OXY)-4,5-DIHYDROXY- |
|---|---|
| Topological Polar Surface Area | 236.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 649.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | 3-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxybenzoic acid |
| Prediction Hob | 0.0 |
| Xlogp | -3.2 |
| Molecular Formula | C18H24O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XCJSGXFVYBFHAN-MMMFZHIVSA-N |
| Fcsp3 | 0.6111111111111112 |
| Logs | -3.411 |
| Rotatable Bond Count | 7.0 |
| Logd | 0.135 |
| Compound Name | Mudanoside B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 464.117 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 464.117 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 464.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.37363160000000106 |
| Inchi | InChI=1S/C18H24O14/c19-4-18(28)5-30-17(14(18)25)29-3-9-11(22)12(23)13(24)16(32-9)31-8-2-6(15(26)27)1-7(20)10(8)21/h1-2,9,11-14,16-17,19-25,28H,3-5H2,(H,26,27)/t9-,11-,12+,13-,14+,16-,17-,18-/m1/s1 |
| Smiles | C1[C@@]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=CC(=C3O)O)C(=O)O)O)O)O)O)(CO)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Paeonia Rockii (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Paeonia Suffruticosa (Plant) Rel Props:Source_db:cmaup_ingredients