23-trans-p-Coumaroyloxytormentic acid
PubChem CID: 131752904
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| Compound Synonyms | 23-trans-p-Coumaroyloxytormentic acid, CHEBI:168707, 1,10,11-trihydroxy-9-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]-1,2,6a,6b,9,12a-hexamethyl-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 |
| Heavy Atom Count | 47.0 |
| Description | Constituent of Eriobotrya japonica (loquat). 23-trans-p-Coumaroyloxytormentic acid is found in loquat and fruits. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1320.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1,10,11-trihydroxy-9-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid |
| Nih Violation | False |
| Class | Prenol lipids |
| Xlogp | 6.0 |
| Superclass | Lipids and lipid-like molecules |
| Is Pains | False |
| Subclass | Triterpenoids |
| Molecular Formula | C39H54O8 |
| Inchi Key | SWEBUECVVVXRRV-NTEUORMPSA-N |
| Rotatable Bond Count | 6.0 |
| Synonyms | 23-trans-p-Coumaroyloxytormentic acid, 23-trans-p-Coumaroyloxytormentate, 1,10,11-Trihydroxy-9-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate |
| Compound Name | 23-trans-p-Coumaroyloxytormentic acid |
| Kingdom | Organic compounds |
| Exact Mass | 650.382 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 650.382 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 650.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aromatic homopolycyclic compounds |
| Inchi | InChI=1S/C39H54O8/c1-23-15-18-39(33(44)45)20-19-36(4)26(31(39)38(23,6)46)12-13-29-34(2)21-27(41)32(43)35(3,28(34)16-17-37(29,36)5)22-47-30(42)14-9-24-7-10-25(40)11-8-24/h7-12,14,23,27-29,31-32,40-41,43,46H,13,15-22H2,1-6H3,(H,44,45)/b14-9+ |
| Smiles | CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)COC(=O)/C=C/C6=CC=C(C=C6)O)O)O)C)C)C2C1(C)O)C)C(=O)O |
| Defined Bond Stereocenter Count | 1.0 |
| Taxonomy Direct Parent | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Eriobotrya Japonica (Plant) Rel Props:Source_db:fooddb_chem_all