Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-05-15 15:29:14 UTC
Update Date2022-08-31 06:50:56 UTC
Metabolite IDMMDBc0025758
Metabolite Identification
Common Name7β-schinalactone C
Description7beta-schinalactone C belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review very few articles have been published on 7beta-schinalactone C.
Structure
Synonyms
ValueSource
7b-Schinalactone CGenerator
7Β-schinalactone CGenerator
Molecular FormulaC30H46O6
Average Mass502.692
Monoisotopic Mass502.329439201
IUPAC Name3-[(1S,4R,5R,8S,10S,12R,13R)-10-hydroxy-12-(2-hydroxypropan-2-yl)-4,8-dimethyl-5-[(1S)-1-[(2S)-5-methyl-6-oxo-3,6-dihydro-2H-pyran-2-yl]ethyl]tetracyclo[7.5.0.0^{1,13}.0^{4,8}]tetradecan-13-yl]propanoic acid
Traditional Name3-[(1S,4R,5R,8S,10S,12R,13R)-10-hydroxy-12-(2-hydroxypropan-2-yl)-4,8-dimethyl-5-[(1S)-1-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]tetracyclo[7.5.0.0^{1,13}.0^{4,8}]tetradecan-13-yl]propanoic acid
CAS Registry NumberNot Available
SMILES
[H][C@](C)([C@@]1([H])CC[C@@]2(C)C3([H])[C@@]([H])(O)C[C@@]([H])(C(C)(C)O)[C@@]4(CCC(O)=O)C[C@@]34CC[C@]12C)[C@]1([H])CC=C(C)C(=O)O1
InChI Identifier
InChI=1S/C30H46O6/c1-17-7-8-21(36-25(17)34)18(2)19-9-11-28(6)24-20(31)15-22(26(3,4)35)29(12-10-23(32)33)16-30(24,29)14-13-27(19,28)5/h7,18-22,24,31,35H,8-16H2,1-6H3,(H,32,33)/t18-,19+,20-,21-,22-,24?,27+,28-,29+,30-/m0/s1
InChI KeyXVVIALHUFUMZHK-BUKIIMHLSA-N