Structure Database (LMSD)

Systematic Name
3β-Hydroxy-7-oxochol-5-en-24-oic Acid
Synonyms
LM ID
LMST04010394
Formula
C24H36O4
Exact Mass
Calculate m/z
388.26136
Sum Composition
ST 24:3;O4
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Bile acids and derivatives [ST04]
C24 bile acids, alcohols, and derivatives [ST0401]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Homo sapiens (#9606)
Mammalia (#40674)
Identification of unusual 7-oxygenated bile acid sulfates in a patient with Niemann-Pick disease, type C.,
J Lipid Res, 2001
Pubmed ID: 11590212

String Representations

InChiKey (Click to copy)
JHFXTNJNQOZGEJ-HICUSVRDSA-N
InChi (Click to copy)
InChI=1S/C24H36O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h13-14,16-19,22,25H,4-12H2,1-3H3,(H,27,28)/t14-,16+,17-,18+,19+,22+,23+,24-/m1/s1
SMILES (Click to copy)
C1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]([H])([C@]([H])(C)CCC(O)=O)CC[C@@]4([H])[C@]3([H])C(=O)C=C2C[C@@H](O)C1

Other Databases

CHEBI ID
178721
LIPIDBANK ID
BBA0678
PubChem CID
5284138
Cayman ID
29541

Calculated Physicochemical Properties

Heavy Atoms 28
Rings 4
Aromatic Rings 0
Rotatable Bonds 4
Van der Waals Molecular Volume 401.56
Topological Polar Surface Area 74.60
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 4.89
Molar Refractivity 108.14

Admin

Created at
-
Updated at
-