Stigmastanol ferulate
PubChem CID: 131753037
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| Compound Synonyms | stigmastanol ferulate, Sitostanol ferulate, Feruloyldihydro-b-sitosterol, Feruloyldihydro-beta-sitosterol |
|---|---|
| Topological Polar Surface Area | 55.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Inchi Key | RAKOKKNCCBUUMP-OCZIXQBLSA-N |
| Rotatable Bond Count | 11.0 |
| State | Solid |
| Substituent Name | Polycyclic triterpenoid, Triterpenoid, C24-propyl-sterol-skeleton, Steroid ester, Steroid, Cinnamic acid ester, Hydroxycinnamic acid or derivatives, Coumaric acid or derivatives, Cinnamic acid or derivatives, Methoxyphenol, Phenylpropene, Methoxybenzene, Styrene, Phenol ether, Anisole, Phenol, Alkyl aryl ether, Benzenoid, Monocyclic benzene moiety, Alpha,beta-unsaturated carboxylic ester, Enoate ester, Carboxylic acid ester, Monocarboxylic acid or derivatives, Ether, Carboxylic acid derivative, Hydrocarbon derivative, Organooxygen compound, Carbonyl group, Aromatic homopolycyclic compound |
| Synonyms | Feruloyldihydro-b-sitosterol, Sitostanol ferulate, Sitostanyl ferulate, Stigmastanol ferulate, Feruloyldihydro-β-sitosterol, (2S,5S,7S,14R,15R)-14-[(2R,5R)-5-Ethyl-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid |
| Heavy Atom Count | 43.0 |
| Compound Name | Stigmastanol ferulate |
| Kingdom | Organic compounds |
| Description | Isolated from maize bran oil. Feruloyldihydro-beta-sitosterol is found in cereals and cereal products and corn. |
| Exact Mass | 592.449 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 592.449 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 959.0 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 592.9 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(3S,5S,10S,13R,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate |
| Total Atom Stereocenter Count | 10.0 |
| Molecular Framework | Aromatic homopolycyclic compounds |
| Total Bond Stereocenter Count | 1.0 |
| Class | Prenol lipids |
| Inchi | InChI=1S/C39H60O4/c1-8-28(25(2)3)12-9-26(4)32-15-16-33-31-14-13-29-24-30(19-21-38(29,5)34(31)20-22-39(32,33)6)43-37(41)18-11-27-10-17-35(40)36(23-27)42-7/h10-11,17-18,23,25-26,28-34,40H,8-9,12-16,19-22,24H2,1-7H3/b18-11+/t26-,28-,29+,30+,31?,32-,33?,34?,38+,39-/m1/s1 |
| Smiles | CC[C@H](CC[C@@H](C)[C@H]1CCC2[C@@]1(CCC3C2CC[C@@H]4[C@@]3(CC[C@@H](C4)OC(=O)/C=C/C5=CC(=C(C=C5)O)OC)C)C)C(C)C |
| Xlogp | 12.4 |
| Superclass | Lipids and lipid-like molecules |
| Defined Bond Stereocenter Count | 1.0 |
| Subclass | Triterpenoids |
| Taxonomy Direct Parent | Triterpenoids |
| Molecular Formula | C39H60O4 |
- 1. Outgoing r'ship
FOUND_INto/from Zea Mays (Plant) Rel Props:Source_db:fooddb_chem_all