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 |
| Heavy Atom Count | 43.0 |
| Description | Isolated from maize bran oil. Feruloyldihydro-beta-sitosterol is found in cereals and cereal products and corn. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 959.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| 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 |
| Nih Violation | False |
| Class | Prenol lipids |
| Xlogp | 12.4 |
| Superclass | Lipids and lipid-like molecules |
| Is Pains | False |
| Subclass | Triterpenoids |
| Molecular Formula | C39H60O4 |
| Inchi Key | RAKOKKNCCBUUMP-OCZIXQBLSA-N |
| Rotatable Bond Count | 11.0 |
| State | Solid |
| 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 |
| 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 |
| Compound Name | Stigmastanol ferulate |
| Kingdom | Organic compounds |
| Exact Mass | 592.449 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 592.449 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 592.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aromatic homopolycyclic compounds |
| 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 |
| Defined Bond Stereocenter Count | 1.0 |
| Taxonomy Direct Parent | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Zea Mays (Plant) Rel Props:Source_db:fooddb_chem_all