Structure Database (LMSD)

Systematic Name
4,4-dimethyl-14α-formyl-5α-cholest-8-en-3β-ol
Synonyms
  • 3beta-hydroxylanost-8-en-32-al
LM ID
LMST01010223
Formula
C30H50O2
Exact Mass
Calculate m/z
442.38108
Sum Composition
ST 30:2;O2
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

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

Reactions

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Reactions graph legend

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Rattus norvegicus (#10116)
Mammalia (#40674)
Oxidative metabolism of cholesterol precursors: sensitivity to ketoconazole, an inhibitor of cytochrome P-450.,
Steroids, 1989
Pubmed ID: 2799848

String Representations

InChiKey (Click to copy)
MKMLAQLNFVFNRK-PUXRVUTHSA-N
InChi (Click to copy)
InChI=1S/C30H50O2/c1-20(2)9-8-10-21(3)22-14-18-30(19-31)24-11-12-25-27(4,5)26(32)15-16-28(25,6)23(24)13-17-29(22,30)7/h19-22,25-26,32H,8-18H2,1-7H3/t21-,22-,25+,26+,28-,29-,30-/m1/s1
SMILES (Click to copy)
C12CC[C@@]3([H])C(C)(C)[C@@H](O)CC[C@]3(C)C=1CC[C@]1(C)[C@@]([H])([C@@](C)([H])CCCC(C)C)CC[C@@]21C=O

Other Databases

HMDB ID
HMDB0062379
CHEBI ID
87060
PubChem CID
15698824

Calculated Physicochemical Properties

Heavy Atoms 32
Rings 4
Aromatic Rings 0
Rotatable Bonds 6
Van der Waals Molecular Volume 490.42
Topological Polar Surface Area 37.30
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 8.02
Molar Refractivity 133.81

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Created at
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Updated at
28th Nov 2022