Structure Database (LMSD)

H OH OH O OH H H H H H
Systematic Name
7α,12α-Dihydroxy-5β-chol-2-en-24-oic Acid
Synonyms
LM ID
LMST04010395
Formula
C24H38O4
Exact Mass
Calculate m/z
390.27701
Sum Composition
ST 24:2;O4
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)
KHTQKVWLBDPPPW-QLEQUTGBSA-N
InChi (Click to copy)
InChI=1S/C24H38O4/c1-14(7-10-21(27)28)16-8-9-17-22-18(13-20(26)24(16,17)3)23(2)11-5-4-6-15(23)12-19(22)25/h4-5,14-20,22,25-26H,6-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1
SMILES (Click to copy)
C1[C@]2(C)[C@@]3([H])C[C@H](O)[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
BBA0679
PubChem CID
5284139

Calculated Physicochemical Properties

Heavy Atoms 28
Rings 4
Aromatic Rings 0
Rotatable Bonds 4
Van der Waals Molecular Volume 404.20
Topological Polar Surface Area 77.76
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 4
logP 4.83
Molar Refractivity 109.58

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Created at
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Updated at
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