Structure Database (LMSD)

Systematic Name
5β-Cholane-3α,7α,12α-triol
Synonyms
LM ID
LMST04010311
Formula
C24H42O3
Exact Mass
Calculate m/z
378.313395
Sum Composition
ST 24:0;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]
C24 bile acids, alcohols, and derivatives [ST0401]

String Representations

InChiKey (Click to copy)
PFZUIDNKXWIWBG-YHEMGIGTSA-N
InChi (Click to copy)
InChI=1S/C24H42O3/c1-5-6-14(2)17-7-8-18-22-19(13-21(27)24(17,18)4)23(3)10-9-16(25)11-15(23)12-20(22)26/h14-22,25-27H,5-13H2,1-4H3/t14-,15+,16-,17-,18+,19+,20-,21+,22+,23+,24-/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)CCC)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@]2([H])C[C@H](O)C1

Other Databases

CHEBI ID
187974
LIPIDBANK ID
BBA0487
PubChem CID
657107
PDB ID
4QM

Calculated Physicochemical Properties

Heavy Atoms 27
Rings 4
Aromatic Rings 0
Rotatable Bonds 3
Van der Waals Molecular Volume 400.69
Topological Polar Surface Area 60.69
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 3
logP 5.24
Molar Refractivity 109.61

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Created at
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Updated at
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