Structure Database (LMSD)
Systematic Name
12α-Hydroxy-3-oxochola-4,6-dien-24-oic Acid
Synonyms
LM ID
LMST04010245
Formula
Exact Mass
Calculate m/z
386.245711
Sum Composition
Status
Curated
3D model of
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
Category
Main Class
Sub Class
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Homo sapiens
(#9606)
Mammalia
(#40674)
Determination of 3-oxo-delta4- and 3-oxo-delta4,6-bile acids and related compounds in biological fluids of infants with cholestasis by gas chromatography-mass spectrometry.,
J Chromatogr B Biomed Sci Appl, 1997
J Chromatogr B Biomed Sci Appl, 1997
Pubmed ID:
9200514
String Representations
InChiKey (Click to copy)
DJVAMCYXFUWMLS-QUPGBHKMSA-N
InChi (Click to copy)
InChI=1S/C24H34O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h5-6,12,14,17-21,26H,4,7-11,13H2,1-3H3,(H,27,28)/t14-,17+,18-,19+,20+,21+,23+,24-/m1/s1
SMILES (Click to copy)
C1[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@]([H])([C@]([H])(C)CCC(O)=O)CC[C@@]4([H])[C@]3([H])C=CC2=CC(=O)C1
Other Databases
KEGG ID
HMDB ID
CHEBI ID
LIPIDBANK ID
BBA0245
PubChem CID
SwissLipids ID
Calculated Physicochemical Properties
Heavy Atoms
28
Rings
4
Aromatic Rings
0
Rotatable Bonds
4
Van der Waals Molecular Volume
398.92
Topological Polar Surface Area
74.60
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
4
logP
4.67
Molar Refractivity
108.04
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Updated at
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