7-Oxatyphasterol
PubChem CID: 46173985
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| Compound Synonyms | 7-Oxatyphasterol, CHEBI:81307, C17735, Q27155244, (22R,23R,24S)-3alpha,22,23-Trihydroxy-7-oxa-5alpha-ergostane-6-one |
|---|---|
| Topological Polar Surface Area | 87.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 33.0 |
| Description | 2-deoxybrassinolide belongs to brassinolides and derivatives class of compounds. Those are cholestane based steroid lactones containing benzo[c]indeno[5,4-e]oxepin-3-one. 2-deoxybrassinolide is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). 2-deoxybrassinolide can be found in common pea, green vegetables, and pulses, which makes 2-deoxybrassinolide a potential biomarker for the consumption of these food products. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 723.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (2R,5R,16S)-15-[(2S,3R,4R,5S)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-5-hydroxy-2,16-dimethyl-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-8-one |
| Nih Violation | False |
| Class | Steroids and steroid derivatives |
| Xlogp | 5.8 |
| Superclass | Lipids and lipid-like molecules |
| Is Pains | False |
| Subclass | Steroid lactones |
| Molecular Formula | C28H48O5 |
| Inchi Key | LLFIMDUWAVPJEJ-IPLAFFEMSA-N |
| Rotatable Bond Count | 5.0 |
| Synonyms | Dihydrosolanidine T, Solanidan-3-ol, 9CI, Solanine D, (22R,23R,24S)-3alpha,22,23-Trihydroxy-7-oxa-5alpha-ergostane-6-one, (22R,23R,24S)-3a,22,23-Trihydroxy-7-oxa-5a-ergostane-6-one, (22R,23R,24S)-3Α,22,23-trihydroxy-7-oxa-5α-ergostane-6-one |
| Compound Name | 7-Oxatyphasterol |
| Kingdom | Organic compounds |
| Exact Mass | 464.35 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 464.35 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 464.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic heteropolycyclic compounds |
| Inchi | InChI=1S/C28H48O5/c1-15(2)16(3)24(30)25(31)17(4)20-7-8-21-19-14-33-26(32)23-13-18(29)9-11-28(23,6)22(19)10-12-27(20,21)5/h15-25,29-31H,7-14H2,1-6H3/t16-,17-,18+,19?,20?,21?,22?,23?,24+,25+,27+,28+/m0/s1 |
| Smiles | C[C@@H](C1CCC2[C@@]1(CCC3C2COC(=O)C4[C@@]3(CC[C@H](C4)O)C)C)[C@H]([C@@H]([C@@H](C)C(C)C)O)O |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Brassinolides and derivatives |
- 1. Outgoing r'ship
FOUND_INto/from Solanum Tuberosum (Plant) Rel Props:Source_db:fooddb_chem_all