Structure Database (LMSD)

HO HO OH H O OH H H H H H
Systematic Name
3α,15β,18-Trihydroxy-5β-cholan-24-oic Acid
Synonyms
LM ID
LMST04010112
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

Main

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)
BHKJAJPWNSWZOS-NTQAIPPHSA-N
InChi (Click to copy)
InChI=1S/C24H40O5/c1-14(3-6-21(28)29)19-12-20(27)22-17-5-4-15-11-16(26)7-9-23(15,2)18(17)8-10-24(19,22)13-25/h14-20,22,25-27H,3-13H2,1-2H3,(H,28,29)/t14-,15-,16-,17-,18+,19-,20-,22-,23+,24+/m1/s1
SMILES (Click to copy)
C1[C@]2(C)[C@@]3([H])CC[C@]4(CO)[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

References

Other Databases

LIPIDBANK ID
BBA0112
PubChem CID
5283891

Calculated Physicochemical Properties

Heavy Atoms 29
Rings 4
Aromatic Rings 0
Rotatable Bonds 5
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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