Structure Database (LMSD)

Common Name
7alpha-Hydroxy-4-cholesten-3-one
Systematic Name
7α-Hydroxycholest-4-en-3-one
Synonyms
LM ID
LMST04030123
Status
Active
Exact Mass
Calculate m/z
400.33413
Formula
C27H44O2
Abbrev
ST 27:2;O2
Show lipids differing only in stereochemistry/bond geometry
Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

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

String Representations

InChiKey (Click to copy)
IOIZWEJGGCZDOL-RQDYSCIWSA-N
InChi (Click to copy)
InChI=1S/C27H44O2/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(28)15-19(26)16-24(25)29/h15,17-18,21-25,29H,6-14,16H2,1-5H3/t18-,21-,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@H](O)CC2=CC(=O)C1

References

Other Databases

KEGG ID
C05455
HMDB ID
HMDB0001993
CHEBI ID
17899
LIPIDBANK ID
BBA0449
PubChem CID
123743
SwissLipids ID
SLM:000485649
Cayman ID
25442

Calculated Physicochemical Properties

Heavy Atoms 29
Rings 4
Aromatic Rings 0
Rotatable Bonds 5
Van der Waals Molecular Volume 438.52
Topological Polar Surface Area 37.30
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 6.85
Molar Refractivity 119.95

Reactions

Filter by species:
ⓘ Reactions are shown if the E.C. number of the enzyme catalysing it is annotated in the UniProt database for a species belonging to the selected taxonomic class.
Click on an edge to display the reaction(s).
Reactions graph legend

Admin

Created at
-
Updated at
-