Structure Database (LMSD)

OH HO OH H O OH H H H H
Systematic Name
3α,7β,17α-Trihydroxy-5β-cholan-24-oic Acid
Synonyms
LM ID
LMST04010418
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)
JSIQROACCRQDKK-SJRLTEROSA-N
InChi (Click to copy)
InChI=1S/C24H40O5/c1-14(4-5-20(27)28)24(29)11-8-18-21-17(7-10-23(18,24)3)22(2)9-6-16(25)12-15(22)13-19(21)26/h14-19,21,25-26,29H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17+,18+,19+,21-,22+,23+,24+/m1/s1
SMILES (Click to copy)
C1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@](O)([C@]([H])(C)CCC(O)=O)CC[C@@]4([H])[C@]3([H])[C@@H](O)C[C@]2([H])C[C@H](O)C1

References

Other Databases

LIPIDBANK ID
BBA0702
PubChem CID
5284161

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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