Met007696: 24-Nor-5beta-cholane-3alpha,7alpha,12alpha,22,23-pentol
Metabolite Information
Name
24-Nor-5beta-cholane-3alpha,7alpha,12alpha,22,23-pentol
IUPAC Name
(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2S)-3,4-dihydroxybutan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol
Molecular Formula
C23H40O5
Molecular Weight
396.6
Exact Mass
396.2875744
SMILES
CC(C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C)C(CO)O
InChIKey
UHRXWDYIMNNWLV-YORLSYTHSA-N
InChI
InChI=1S/C23H40O5/c1-12(19(27)11-24)15-4-5-16-21-17(10-20(28)23(15,16)3)22(2)7-6-14(25)8-13(22)9-18(21)26/h12-21,24-28H,4-11H2,1-3H3/t12-,13-,14+,15+,16-,17-,18+,19?,20-,21-,22-,23+/m0/s1
Other Databases Link
Structure
2D Structure
3D Structure
Classification
(data sourced from ClassyFire)
Kingdom:
Organic compounds
Superclass:
Lipids and lipid-like molecules
Class:
Steroids and steroid derivatives
Subclass:
Bile acids, alcohols and derivatives
Crops containing this metabolite
avocado
Metabolite Spectrum Accession Label