Torvanol A
PubChem CID: 70697823
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Torvanol A, CHEBI:66258, rel-potassium (3R,4S)-3-{5-[(E)-2-carboxyethenyl]-2-hydroxy-3-methoxyphenyl}-6-methoxy-3,4-dihydro-2H-chromen-4-yl sulfate, rel-potassium (3R,4S)-3-(5-((E)-2-carboxyethenyl)-2-hydroxy-3-methoxyphenyl)-6-methoxy-3,4-dihydro-2H-chromen-4-yl sulfate, Q27134802, 438050-67-0 |
|---|---|
| Topological Polar Surface Area | 160.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 754.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | potassium, [(3R,4S)-3-[5-[(E)-2-carboxyethenyl]-2-hydroxy-3-methoxyphenyl]-6-methoxy-3,4-dihydro-2H-chromen-4-yl] sulfate |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Is Pains | False |
| Molecular Formula | C20H19KO10S |
| Prediction Swissadme | 0.0 |
| Inchi Key | OYAPXMLXMKSIDT-WSCZMHPESA-M |
| Fcsp3 | 0.25 |
| Rotatable Bond Count | 7.0 |
| Compound Name | Torvanol A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 490.034 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 490.034 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 490.5 |
| Covalent Unit Count | 2.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Inchi | InChI=1S/C20H20O10S.K/c1-27-12-4-5-16-14(9-12)20(30-31(24,25)26)15(10-29-16)13-7-11(3-6-18(21)22)8-17(28-2)19(13)23, /h3-9,15,20,23H,10H2,1-2H3,(H,21,22)(H,24,25,26), /q, +1/p-1/b6-3+, /t15-,20+, /m0./s1 |
| Smiles | COC1=CC2=C(C=C1)OC[C@H]([C@@H]2OS(=O)(=O)[O-])C3=C(C(=CC(=C3)/C=C/C(=O)O)OC)O.[K+] |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Solanum Torvum (Plant) Rel Props:Source_db:cmaup_ingredients