Structure Database (LMSD)

Systematic Name
7α,25-Dihydroxy-3-oxocholest -4-en-26-oic acid
Synonyms
LM ID
LMST04030263
Formula
C27H42O5
Exact Mass
Calculate m/z
446.303225
Sum Composition
ST 27:3;O5
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Bile acids and derivatives [ST04]
C27 bile acids, alcohols, and derivatives [ST0403]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Homo sapiens (#9606)
Mammalia (#40674)
Identification of 7α,24-dihydroxy-3-oxocholest-4-en-26-oic and 7α,25-dihydroxy-3-oxocholest-4-en-26-oic acids in human cerebrospinal fluid and plasma.,
Biochimie, 2018
Pubmed ID: 29960034

String Representations

InChiKey (Click to copy)
DUYGXKURNABVMD-AFZHRHKUSA-N
InChi (Click to copy)
InChI=1S/C27H42O5/c1-16(6-5-11-27(4,32)24(30)31)19-7-8-20-23-21(10-13-26(19,20)3)25(2)12-9-18(28)14-17(25)15-22(23)29/h14,16,19-23,29,32H,5-13,15H2,1-4H3,(H,30,31)/t16-,19-,20+,21+,22-,23+,25+,26-,27?/m1/s1
SMILES (Click to copy)
[C@]12([C@H](O)CC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@]([H])([C@@](C)([H])CCCC(O)(C)C(O)=O)CC[C@@]21[H])[H]

Other Databases

PubChem CID
90375558

Calculated Physicochemical Properties

Heavy Atoms 32
Rings 4
Aromatic Rings
Rotatable Bonds 6
Van der Waals Molecular Volume 462.25
Topological Polar Surface Area 94.83
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 5
logP 5.32
Molar Refractivity 123.89

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Created at
14th Apr 2023
Updated at
14th Apr 2023