Structure Database (LMSD)

H OH O OH H H H H H
Systematic Name
7α-Hydroxy-5β-chol-2-en-24-oic Acid
Synonyms
LM ID
LMST04010278
Formula
C24H38O3
Exact Mass
Calculate m/z
374.282095
Sum Composition
ST 24:2;O3
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)
PPDXYYNTNAKISM-MMSVWBHPSA-N
InChi (Click to copy)
InChI=1S/C24H38O3/c1-15(7-10-21(26)27)17-8-9-18-22-19(11-13-24(17,18)3)23(2)12-5-4-6-16(23)14-20(22)25/h4-5,15-20,22,25H,6-14H2,1-3H3,(H,26,27)/t15-,16+,17-,18+,19+,20-,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[C@]2([H])CC=C1

References

Other Databases

LIPIDBANK ID
BBA0278
PubChem CID
5284031

Calculated Physicochemical Properties

Heavy Atoms 27
Rings 4
Aromatic Rings 0
Rotatable Bonds 4
Van der Waals Molecular Volume 395.41
Topological Polar Surface Area 57.53
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 3
logP 5.57
Molar Refractivity 107.68

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Created at
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Updated at
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