Structure Database (LMSD)

Systematic Name
3α,11β-Dihydroxy-12-oxo-5β-cholan-24-oic Acid
Synonyms
LM ID
LMST04010338
Formula
C24H38O5
Exact Mass
Calculate m/z
406.271925
Sum Composition
ST 24:2;O5
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)
SEHGSGHDGHQINJ-UNHDGDTJSA-N
InChi (Click to copy)
InChI=1S/C24H38O5/c1-13(4-9-19(26)27)17-7-8-18-16-6-5-14-12-15(25)10-11-23(14,2)20(16)21(28)22(29)24(17,18)3/h13-18,20-21,25,28H,4-12H2,1-3H3,(H,26,27)/t13-,14-,15-,16+,17-,18+,20-,21-,23+,24-/m1/s1
SMILES (Click to copy)
C1[C@]2(C)[C@@]3([H])[C@@H](O)C(=O)[C@]4(C)[C@@]([H])([C@]([H])(C)CCC(O)=O)CC[C@@]4([H])[C@]3([H])CC[C@]2([H])C[C@H](O)C1

Other Databases

LIPIDBANK ID
BBA0622
PubChem CID
5284085

Calculated Physicochemical Properties

Heavy Atoms 29
Rings 4
Aromatic Rings 0
Rotatable Bonds 4
Van der Waals Molecular Volume 412.99
Topological Polar Surface Area 94.83
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 5
logP 4.23
Molar Refractivity 110.06

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Created at
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Updated at
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