Structure Database (LMSD)

Systematic Name
(22E)-3α,12α-Dihydroxy-5β-chol-22-en-24-oic Acid
Synonyms
LM ID
LMST04010230
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

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)
RFZOTNNDUHYGNN-RQBLKUNCSA-N
InChi (Click to copy)
InChI=1S/C24H38O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h4,9,14-21,25-26H,5-8,10-13H2,1-3H3,(H,27,28)/b9-4+/t14-,15-,16-,17+,18-,19+,20+,21+,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)/C=C/C(O)=O)CC[C@@]4([H])[C@]3([H])CC[C@]2([H])C[C@H](O)C1

Other Databases

CHEBI ID
181178
LIPIDBANK ID
BBA0230
PubChem CID
5283987

Calculated Physicochemical Properties

Heavy Atoms 28
Rings 4
Aromatic Rings 0
Rotatable Bonds 3
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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