3-trans-Caffeoyltormentic acid
PubChem CID: 131752884
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| Compound Synonyms | 3-trans-Caffeoyltormentic acid, CHEBI:168484, 10-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,11-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid |
|---|---|
| Topological Polar Surface Area | 145.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Inchi Key | MFPIVTNHMCQSEM-UKTHLTGXSA-N |
| Rotatable Bond Count | 5.0 |
| Synonyms | 3-trans-Caffeoyltormentic acid |
| Heavy Atom Count | 47.0 |
| Compound Name | 3-trans-Caffeoyltormentic acid |
| Description | Constituent of Eriobotrya japonica (loquat). 3-trans-Caffeoyltormentic acid is found in loquat and fruits. |
| Exact Mass | 650.382 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 650.382 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1340.0 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 650.8 |
| Database Name | fooddb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 10-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,11-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 1.0 |
| Inchi | InChI=1S/C39H54O8/c1-22-14-17-39(33(44)45)19-18-36(5)24(31(39)38(22,7)46)10-12-29-35(4)21-27(42)32(34(2,3)28(35)15-16-37(29,36)6)47-30(43)13-9-23-8-11-25(40)26(41)20-23/h8-11,13,20,22,27-29,31-32,40-42,46H,12,14-19,21H2,1-7H3,(H,44,45)/b13-9+ |
| Smiles | CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)C)OC(=O)/C=C/C6=CC(=C(C=C6)O)O)O)C)C)C2C1(C)O)C)C(=O)O |
| Xlogp | 6.9 |
| Defined Bond Stereocenter Count | 1.0 |
| Molecular Formula | C39H54O8 |
- 1. Outgoing r'ship
FOUND_INto/from Eriobotrya Japonica (Plant) Rel Props:Source_db:fooddb_chem_all