alpha-Spinasterol 3-glucoside
PubChem CID: 12960498
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| Compound Synonyms | alpha-Spinasterol 3-glucoside, 2-[[17-[(E)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol, 1745-36-4, SCHEMBL16141434, CHEBI:176231, alpha-Spinasterol 3-O-beta-D-glucopyranoside, (-)-alpha-Spinasterol 3-O-beta-D-glucopyranoside |
|---|---|
| Topological Polar Surface Area | 99.4 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 41.0 |
| Description | Constituent of Pithecellobium dulce (manila tamarind). alpha-Spinasterol 3-glucoside is found in red beetroot and fruits. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 962.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-[[17-[(E)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Nih Violation | False |
| Class | Steroids and steroid derivatives |
| Xlogp | 6.7 |
| Superclass | Lipids and lipid-like molecules |
| Is Pains | False |
| Subclass | Stigmastanes and derivatives |
| Molecular Formula | C35H58O6 |
| Inchi Key | ITYGLICZKGWOPA-CMDGGOBGSA-N |
| Rotatable Bond Count | 8.0 |
| State | Solid |
| Synonyms | (-)-alpha-Spinasterol 3-O-beta-D-glucopyranoside, alpha-Spinasterol 3-glucoside, alpha-Spinasterol 3-O-b-D-glucopyranoside, alpha-Spinasterol 3-O-beta-D-glucopyranoside, Vittadinoside, a-Spinasterol 3-glucoside, Α-spinasterol 3-glucoside |
| Compound Name | alpha-Spinasterol 3-glucoside |
| Kingdom | Organic compounds |
| Exact Mass | 574.423 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 574.423 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 574.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 1.0 |
| Inchi | InChI=1S/C35H58O6/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11-10-23-18-24(14-16-34(23,5)28(25)15-17-35(26,27)6)40-33-32(39)31(38)30(37)29(19-36)41-33/h8-9,11,20-24,26-33,36-39H,7,10,12-19H2,1-6H3/b9-8+ |
| Smiles | CCC(/C=C/C(C)C1CCC2C1(CCC3C2=CCC4C3(CCC(C4)OC5C(C(C(C(O5)CO)O)O)O)C)C)C(C)C |
| Defined Bond Stereocenter Count | 1.0 |
| Taxonomy Direct Parent | Stigmastanes and derivatives |
- 1. Outgoing r'ship
FOUND_INto/from Beta Vulgaris (Plant) Rel Props:Source_db:fooddb_chem_all