CID 5365965
PubChem CID: 5365965
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| Compound Synonyms | SCHEMBL12152348, NSC231814, NSC-231814 |
|---|---|
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 29.0 |
| Description | Constituent of Brassica rapa oil Brassicasterol (24-methyl cholest-5,22-dien-3?-ol) is a 28 carbon sterol synthesised by several unicellular algae (phytoplankton) and some terrestrial plants e.g. oilseed rape. This compound has frequently been used as a biomarker for the presence of (marine) algal matter in the environment., Brassicasterol is a 28 carbon sterol synthesised by several unicellular algae (phytoplankton) and some terrestrial plants (oilseed rape). This compound has frequently been used as a biomarker for the presence of (marine) algal matter in the environment.Wikipedia. Brassicasterol is found in many foods, some of which are shallot, potato, malus (crab apple), and star fruit. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 659.0 |
| Database Name | fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 17-[(E)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol |
| Nih Violation | False |
| Class | Steroids and steroid derivatives |
| Xlogp | 8.0 |
| Superclass | Lipids and lipid-like molecules |
| Is Pains | False |
| Subclass | Ergostane steroids |
| Molecular Formula | C28H46O |
| Inchi Key | OILXMJHPFNGGTO-BQYQJAHWSA-N |
| Rotatable Bond Count | 4.0 |
| State | Solid |
| Synonyms | (22E)-Ergosta-5,22-dien-3-ol, «, DELTA», 5,22-Ergostadien-3&beta, -ol, «, DELTA», 5,22-Ergostadienol, 24-Methylcholesta-5,22-dien-3beta-ol, 24(R)-Methylcholesta-5,22E-dien-3beta-ol, 5,22-Ergostadien-3beta-ol, 5,22-Ergostadienol, Brassicasterin, Brassicasterol, Ergosta-5,22-dien-3-ol, Ergosta-5,22-dien-3&beta, -ol, Ergosta-5,22-dien-3beta-ol, Ergosta-5,22(E)-dien-3beta-ol |
| Substituent Name | Ergosterol-skeleton, 3-beta-hydroxysteroid, 3-beta-hydroxy-delta-5-steroid, Hydroxysteroid, 3-hydroxysteroid, 3-hydroxy-delta-5-steroid, Delta-5-steroid, Cyclic alcohol, Secondary alcohol, Hydrocarbon derivative, Organooxygen compound, Alcohol, Aliphatic homopolycyclic compound |
| Compound Name | CID 5365965 |
| Kingdom | Organic compounds |
| Exact Mass | 398.355 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 398.355 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 398.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 1.0 |
| Inchi | InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-9,18-20,22-26,29H,10-17H2,1-6H3/b8-7+ |
| Smiles | CC(C)C(C)/C=C/C(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Allium Cepa (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Avena Sativa (Plant) Rel Props:Source_db:fooddb_chem_all - 3. Outgoing r'ship
FOUND_INto/from Brassica Napus (Plant) Rel Props:Source_db:fooddb_chem_all - 4. Outgoing r'ship
FOUND_INto/from Brassica Rapa (Plant) Rel Props:Source_db:fooddb_chem_all - 5. Outgoing r'ship
FOUND_INto/from Camellia Sinensis (Plant) Rel Props:Source_db:fooddb_chem_all - 6. Outgoing r'ship
FOUND_INto/from Helianthus Annuus (Plant) Rel Props:Source_db:fooddb_chem_all - 7. Outgoing r'ship
FOUND_INto/from Juglans Regia (Plant) Rel Props:Source_db:fooddb_chem_all - 8. Outgoing r'ship
FOUND_INto/from Moringa Oleifera (Plant) Rel Props:Source_db:fooddb_chem_all - 9. Outgoing r'ship
FOUND_INto/from Phoenix Dactylifera (Plant) Rel Props:Source_db:fooddb_chem_all