Structure Database (LMSD)

HO H H OH O H H
Systematic Name
4α-carboxy-4β-methyl-5α-cholesta-8-en-3β-ol
Synonyms
LM ID
LMST01010227
Formula
C29H48O3
Exact Mass
Calculate m/z
444.360345
Sum Composition
ST 29:2;O3
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

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

String Representations

InChiKey (Click to copy)
GLCDBDRQLZKKOJ-LJAIZBFVSA-N
InChi (Click to copy)
InChI=1S/C29H48O3/c1-18(2)8-7-9-19(3)21-11-12-22-20-10-13-24-28(5,23(20)14-16-27(21,22)4)17-15-25(30)29(24,6)26(31)32/h18-19,21-22,24-25,30H,7-17H2,1-6H3,(H,31,32)/t19-,21-,22+,24-,25+,27-,28-,29+/m1/s1
SMILES (Click to copy)
C12CC[C@@]3([H])[C@](C)(C(=O)O)[C@@H](O)CC[C@]3(C)C=1CC[C@]1(C)[C@@]([H])([C@@](C)([H])CCCC(C)C)CC[C@@]21[H]

References

Other Databases

HMDB ID
HMDB0062384
CHEBI ID
87277
PubChem CID
44263317
SwissLipids ID
SLM:000485689

Calculated Physicochemical Properties

Heavy Atoms 32
Rings 4
Aromatic Rings 0
Rotatable Bonds 6
Van der Waals Molecular Volume 481.91
Topological Polar Surface Area 57.53
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 3
logP 7.52
Molar Refractivity 130.76

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
-