Structure Database (LMSD)

Systematic Name
3β,6β-Dihydroxychol-4-en-24-oic Acid
Synonyms
LM ID
LMST04010214
Formula
C24H38O4
Exact Mass
Calculate m/z
390.27701
Sum Composition
ST 24:2;O4
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)
AJQRAPNIKHYNJX-APLJBLMKSA-N
InChi (Click to copy)
InChI=1S/C24H38O4/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/h12,14-19,21,25-26H,4-11,13H2,1-3H3,(H,27,28)/t14-,15+,16+,17-,18+,19+,21-,23-,24-/m1/s1
SMILES (Click to copy)
C1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]([H])([C@]([H])(C)CCC(O)=O)CC[C@@]4([H])[C@]3([H])C[C@@H](O)C2=C[C@@H](O)C1

Other Databases

CHEBI ID
173169
LIPIDBANK ID
BBA0214
PubChem CID
5283976

Calculated Physicochemical Properties

Heavy Atoms 28
Rings 4
Aromatic Rings 0
Rotatable Bonds 4
Van der Waals Molecular Volume 404.20
Topological Polar Surface Area 77.76
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 4
logP 4.97
Molar Refractivity 109.65

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Updated at
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