Isomelitric acid A
PubChem CID: 21582559
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| Compound Synonyms | Isomelitric acid A, 2-[(E)-3-[3-[(Z)-1-carboxy-2-(3,4-dihydroxyphenyl)ethenoxy]-4-hydroxyphenyl]prop-2-enoyl]oxy-3-(3,4-dihydroxyphenyl)propanoic acid, 444179-57-1, 3'-O-(8''-Z-caffeoyl)rosmarinic acid, Isoschizotenuin E, CHEBI:191825, (2Z)-2-{5-[(1E)-3-[1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]-3-oxoprop-1-en-1-yl]-2-hydroxyphenoxy}-3-(3,4-dihydroxyphenyl)prop-2-enoic acid |
|---|---|
| Topological Polar Surface Area | 211.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 39.0 |
| Description | Constituent of the leaves of Thymus vulgaris (thyme). Isomelitric acid A is found in herbs and spices. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 916.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-[(E)-3-[3-[(Z)-1-carboxy-2-(3,4-dihydroxyphenyl)ethenoxy]-4-hydroxyphenyl]prop-2-enoyl]oxy-3-(3,4-dihydroxyphenyl)propanoic acid |
| Prediction Hob | 0.0 |
| Xlogp | 3.7 |
| Molecular Formula | C27H22O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HFTLCJIFEZUOCR-JKXXRSRDSA-N |
| Fcsp3 | 0.074074074074074 |
| Logs | -3.223 |
| Rotatable Bond Count | 11.0 |
| Logd | 1.975 |
| Synonyms | 3'-O-(8''-Z-Caffeoyl)rosmarinic acid, Isoschizotenuin E |
| Compound Name | Isomelitric acid A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 538.111 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 538.111 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 538.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -5.1249966615384634 |
| Inchi | InChI=1S/C27H22O12/c28-17-5-2-15(9-20(17)31)12-23(26(34)35)38-22-11-14(1-7-19(22)30)4-8-25(33)39-24(27(36)37)13-16-3-6-18(29)21(32)10-16/h1-12,24,28-32H,13H2,(H,34,35)(H,36,37)/b8-4+,23-12- |
| Smiles | C1=CC(=C(C=C1CC(C(=O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O/C(=C\C3=CC(=C(C=C3)O)O)/C(=O)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Clerodendranthus Spicatus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Salvia Miltiorrhiza (Plant) Rel Props:Source_db:cmaup_ingredients