Structure Database (LMSD)

Systematic Name
5β-Chola-3,11-dien-24-oic Acid
Synonyms
LM ID
LMST04010388
Formula
C24H36O2
Exact Mass
Calculate m/z
356.27153
Sum Composition
ST 24:3;O2
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)
JAPZTFSJMJNCBN-LVVAJZGHSA-N
InChi (Click to copy)
InChI=1S/C24H36O2/c1-16(7-12-22(25)26)19-10-11-20-18-9-8-17-6-4-5-14-23(17,2)21(18)13-15-24(19,20)3/h4,6,13,15-21H,5,7-12,14H2,1-3H3,(H,25,26)/t16-,17+,18+,19-,20+,21+,23+,24-/m1/s1
SMILES (Click to copy)
C1[C@]2(C)[C@@]3([H])C=C[C@]4(C)[C@@]([H])([C@]([H])(C)CCC(O)=O)CC[C@@]4([H])[C@]3([H])CC[C@]2([H])C=CC1

Other Databases

CHEBI ID
193348
LIPIDBANK ID
BBA0672
PubChem CID
5284132

Calculated Physicochemical Properties

Heavy Atoms 26
Rings 4
Aromatic Rings 0
Rotatable Bonds 4
Van der Waals Molecular Volume 383.98
Topological Polar Surface Area 37.30
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 6.09
Molar Refractivity 105.68

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Created at
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Updated at
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