3-trans-p-Coumaroylrotundic acid
PubChem CID: 131752898
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| Compound Synonyms | 3-trans-p-Coumaroylrotundic acid, CHEBI:168193, 1-hydroxy-9-(hydroxymethyl)-10-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-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 | 124.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Inchi Key | WSWPNGAODCKAHB-NTEUORMPSA-N |
| Rotatable Bond Count | 6.0 |
| Synonyms | 3-trans-p-Coumaroylrotundic acid, Ethanol, magnesium salt, Ethanol, magnesium salt (2:1), Magnesium ethanolate, Magnesium ethoxide, Magnesium ethylate |
| Heavy Atom Count | 46.0 |
| Compound Name | 3-trans-p-Coumaroylrotundic acid |
| Description | Constituent of Eriobotrya japonica (loquat). 3-trans-p-Coumaroylrotundic acid is found in loquat and fruits. |
| Exact Mass | 634.387 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 634.387 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1280.0 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 634.8 |
| Database Name | fooddb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-hydroxy-9-(hydroxymethyl)-10-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-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 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 1.0 |
| Inchi | InChI=1S/C39H54O7/c1-24-15-20-39(33(43)44)22-21-36(4)27(32(39)38(24,6)45)12-13-29-34(2)18-17-30(35(3,23-40)28(34)16-19-37(29,36)5)46-31(42)14-9-25-7-10-26(41)11-8-25/h7-12,14,24,28-30,32,40-41,45H,13,15-23H2,1-6H3,(H,43,44)/b14-9+ |
| Smiles | CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)CO)OC(=O)/C=C/C6=CC=C(C=C6)O)C)C)C2C1(C)O)C)C(=O)O |
| Xlogp | 7.0 |
| Defined Bond Stereocenter Count | 1.0 |
| Molecular Formula | C39H54O7 |
- 1. Outgoing r'ship
FOUND_INto/from Eriobotrya Japonica (Plant) Rel Props:Source_db:fooddb_chem_all