Structure Database (LMSD)

Systematic Name
3α,11β,15β-Trihydroxy-5β-cholan-24-oic Acid
Synonyms
LM ID
LMST04010109
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)
PVXPAYSDAVZLBN-LVROTOMCSA-N
InChi (Click to copy)
InChI=1S/C24H40O5/c1-13(4-7-20(28)29)17-11-18(26)21-16-6-5-14-10-15(25)8-9-23(14,2)22(16)19(27)12-24(17,21)3/h13-19,21-22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14-,15-,16+,17-,18-,19+,21-,22-,23+,24-/m1/s1
SMILES (Click to copy)
C1[C@]2(C)[C@@]3([H])[C@@H](O)C[C@]4(C)[C@@]([H])([C@]([H])(C)CCC(O)=O)C[C@@H](O)[C@@]4([H])[C@]3([H])CC[C@]2([H])C[C@H](O)C1

Other Databases

LIPIDBANK ID
BBA0109
PubChem CID
5283888

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 4.31
Molar Refractivity 111.57

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Created at
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Updated at
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