Structure Database (LMSD)

Systematic Name
7α,12α-Dihydroxycholest-4-en-3-one
Synonyms
LM ID
LMST04030114
Formula
C27H44O3
Exact Mass
Calculate m/z
416.329045
Sum Composition
ST 27:2;O3
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]

String Representations

InChiKey (Click to copy)
UQPYXHJTHPHOMM-NIBOIBLTSA-N
InChi (Click to copy)
InChI=1S/C27H44O3/c1-16(2)7-6-8-17(3)20-9-10-21-25-22(15-24(30)27(20,21)5)26(4)12-11-19(28)13-18(26)14-23(25)29/h13,16-17,20-25,29-30H,6-12,14-15H2,1-5H3/t17-,20-,21+,22+,23-,24+,25+,26+,27-/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)CCCC(C)C)CC[C@@]4([H])[C@]3([H])[C@H](O)CC2=CC(=O)C1

Other Databases

KEGG ID
C17339
CHEBI ID
28477
LIPIDBANK ID
BBA0440
PubChem CID
3081958
SwissLipids ID
SLM:000485650

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 4
Aromatic Rings 0
Rotatable Bonds 5
Van der Waals Molecular Volume 447.31
Topological Polar Surface Area 57.53
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 3
logP 6.11
Molar Refractivity 121.86

Admin

Created at
-
Updated at
-