Structure Database (LMSD)

Systematic Name
3β,9α,11β-Trihydroxy-5β-cholan-24-oic Acid
Synonyms
LM ID
LMST04010105
Formula
C24H40O5
Exact Mass
Calculate m/z
408.287575
Sum Composition
ST 24:1;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)
IGSFPMNAJAGINF-MODUEDPSSA-N
InChi (Click to copy)
InChI=1S/C24H40O5/c1-14(4-9-21(27)28)17-7-8-18-19-6-5-15-12-16(25)10-11-23(15,3)24(19,29)20(26)13-22(17,18)2/h14-20,25-26,29H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16+,17-,18+,19+,20+,22-,23+,24+/m1/s1
SMILES (Click to copy)
C1[C@]2(C)[C@@]3(O)[C@@H](O)C[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
BBA0105
PubChem CID
5283885

Calculated Physicochemical Properties

Heavy Atoms 29
Rings 4
Aromatic Rings 0
Rotatable Bonds 4
Van der Waals Molecular Volume 415.63
Topological Polar Surface Area 97.99
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 5
logP 4.45
Molar Refractivity 111.64

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Created at
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Updated at
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