3-Galloylshikimic acid
PubChem CID: 10449030
Connections displayed (default: 10).
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| Compound Synonyms | 3-Galloylshikimic acid, 0Q46TTD0BA, UNII-0Q46TTD0BA, 110082-91-2, Benzoic acid, 3,4,5-trihydroxy-, (1R,5R,6S)-3-carboxy-5,6-dihydroxy-2-cyclohexen-1-yl ester, 3-Galloylshikimate, Q27237097, (3R,4S,5R)-4,5-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxycyclohexene-1-carboxylic acid |
|---|---|
| Topological Polar Surface Area | 165.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 490.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (3R,4S,5R)-4,5-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxycyclohexene-1-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | -0.6 |
| Molecular Formula | C14H14O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CFCRCJAHPCJZLP-FOGDFJRCSA-N |
| Fcsp3 | 0.2857142857142857 |
| Logs | -1.236 |
| Rotatable Bond Count | 4.0 |
| Logd | 0.351 |
| Compound Name | 3-Galloylshikimic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 326.064 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 326.064 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 326.25 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.4390368782608696 |
| Inchi | InChI=1S/C14H14O9/c15-7-2-6(3-8(16)11(7)18)14(22)23-10-4-5(13(20)21)1-9(17)12(10)19/h2-4,9-10,12,15-19H,1H2,(H,20,21)/t9-,10-,12+/m1/s1 |
| Smiles | C1[C@H]([C@@H]([C@@H](C=C1C(=O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aglaia Laxiflora (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Artemisia Carvifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Callicarpa Maingayi (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Cephalaria Uralensis (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Chrysothamnus Parryi (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Crotalaria Aegyptiaca (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Dicoma Capensis (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Digitalis Isabelliana (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Euphorbia Turczaninowii (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Geranium Sylvaticum (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Haplophyllum Ferganicum (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Nyssa Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 13. Outgoing r'ship
FOUND_INto/from Pteris Radiata (Plant) Rel Props:Source_db:cmaup_ingredients - 14. Outgoing r'ship
FOUND_INto/from Scopolia Hladnikiana (Plant) Rel Props:Source_db:cmaup_ingredients - 15. Outgoing r'ship
FOUND_INto/from Sonchus Ortunoi (Plant) Rel Props:Source_db:cmaup_ingredients - 16. Outgoing r'ship
FOUND_INto/from Styrax Ferrugineus (Plant) Rel Props:Source_db:cmaup_ingredients - 17. Outgoing r'ship
FOUND_INto/from Vincetoxicum Hirundinaria (Plant) Rel Props:Source_db:cmaup_ingredients