Structure Database (LMSD)

Systematic Name
3,12-Dioxochola-1,4,9(11)-trien-24-oic Acid
Synonyms
LM ID
LMST04010325
Formula
C24H30O4
Exact Mass
Calculate m/z
382.21441
Sum Composition
ST 24:6;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)
NQKQGGHYLFQMPH-CRLZMITESA-N
InChi (Click to copy)
InChI=1S/C24H30O4/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/h10-14,17-19H,4-9H2,1-3H3,(H,27,28)/t14-,17+,18-,19+,23+,24-/m1/s1
SMILES (Click to copy)
C1[C@]2(C)C3=CC(=O)[C@]4(C)[C@@]([H])([C@]([H])(C)CCC(O)=O)CC[C@@]4([H])[C@]3([H])CCC2=CC(=O)C=1

Other Databases

CHEBI ID
185672
LIPIDBANK ID
BBA0609
PubChem CID
5284072

Calculated Physicochemical Properties

Heavy Atoms 28
Rings 4
Aromatic Rings 0
Rotatable Bonds 4
Van der Waals Molecular Volume 393.64
Topological Polar Surface Area 71.44
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 4
logP 4.51
Molar Refractivity 106.51

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Created at
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Updated at
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