Structure Database (LMSD)

Systematic Name
5β-Cholestane-3α,7α,24-triol
Synonyms
LM ID
LMST04030022
Formula
C27H48O3
Exact Mass
Calculate m/z
420.360345
Sum Composition
ST 27:0;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)
VDKSIHRRZLCAGD-RESWAWEDSA-N
InChi (Click to copy)
InChI=1S/C27H48O3/c1-16(2)23(29)9-6-17(3)20-7-8-21-25-22(11-13-27(20,21)5)26(4)12-10-19(28)14-18(26)15-24(25)30/h16-25,28-30H,6-15H2,1-5H3/t17-,18+,19-,20-,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)CCC(O)C(C)C)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@]2([H])C[C@H](O)C1

Other Databases

HMDB ID
HMDB0062418
CHEBI ID
48700
LIPIDBANK ID
BBA0330
PubChem CID
5284198

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 4
Aromatic Rings 0
Rotatable Bonds 5
Van der Waals Molecular Volume 452.59
Topological Polar Surface Area 60.69
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 3
logP 6.27
Molar Refractivity 123.39

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Created at
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Updated at
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