Structure Database (LMSD)

OH HO HO OH H O OH H H H H H
Systematic Name
2chi,3α,6α,7α-Tetrahydroxy-5β-cholan-24-oic Acid
Synonyms
LM ID
LMST04010252
Formula
C24H40O6
Exact Mass
Calculate m/z
424.28249
Sum Composition
ST 24:1;O6
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)
KAHZQJKLALFAGB-RSEAUNJSSA-N
InChi (Click to copy)
InChI=1S/C24H40O6/c1-12(4-7-19(27)28)13-5-6-14-20-15(8-9-23(13,14)2)24(3)11-18(26)17(25)10-16(24)21(29)22(20)30/h12-18,20-22,25-26,29-30H,4-11H2,1-3H3,(H,27,28)/t12-,13-,14+,15+,16+,17+,18?,20+,21-,22+,23-,24-/m1/s1
SMILES (Click to copy)
C1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]([H])([C@]([H])(C)CCC(O)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)[C@H](O)[C@]2([H])C[C@H](O)C1O

References

Other Databases

CHEBI ID
184849
LIPIDBANK ID
BBA0252
PubChem CID
5284006

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 4
Aromatic Rings 0
Rotatable Bonds 4
Van der Waals Molecular Volume 424.42
Topological Polar Surface Area 118.22
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 6
logP 3.57
Molar Refractivity 113.48

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Created at
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Updated at
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