Structure Database (LMSD)

Common Name
4,6-cholestadienone
Systematic Name
cholesta-4,6-dien-3-one
Synonyms
LM ID
LMST01010059
Formula
C27H42O
Exact Mass
Calculate m/z
382.323566
Sum Composition
ST 27:3;O
Status
Curated
Show lipids differing only in stereochemistry/bond geometry
View NP-MRD ID(NMR) spectrum
View studies deposited in Metabolomics Workbench in which this molecule has been identified

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Sterols [ST01]
Cholesterol and derivatives [ST0101]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Homo sapiens (#9606)
Mammalia (#40674)
Isolation and identification of cholesterol -oxide and other minor sterols in human serum.,
Lipids, 1971
Pubmed ID: 5127479

String Representations

InChiKey (Click to copy)
XIWMRKFKSRYSIJ-GYKMGIIDSA-N
InChi (Click to copy)
InChI=1S/C27H42O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9-10,17-19,22-25H,6-8,11-16H2,1-5H3/t19-,22+,23-,24+,25+,26+,27-/m1/s1
SMILES (Click to copy)
C1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]([H])([C@]([H])(C)CCCC(C)C)CC[C@@]4([H])[C@]3([H])C=CC2=CC(=O)C1

Other Databases

HMDB ID
HMDB0002394
CHEBI ID
157665
LIPIDBANK ID
SST9044
PubChem CID
3034666

Calculated Physicochemical Properties

Heavy Atoms 28
Rings 4
Aromatic Rings 0
Rotatable Bonds 5
Van der Waals Molecular Volume 427.09
Topological Polar Surface Area 17.07
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 1
logP 7.37
Molar Refractivity 117.96

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Created at
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Updated at
16th Jan 2024