Structure Database (LMSD)
Systematic Name
3-Oxochola-4,6-dien-24-oic Acid
Synonyms
LM ID
LMST04010235
Formula
Exact Mass
Calculate m/z
370.250795
Sum Composition
Status
Active
3D model of
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
CREVIXFSUWYGRJ-IHMUCKAYSA-N
InChi (Click to copy)
InChI=1S/C24H34O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h5-6,14-15,18-21H,4,7-13H2,1-3H3,(H,26,27)/t15-,18+,19-,20+,21+,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=CC2=CC(=O)C1
References
Other Databases
HMDB ID
CHEBI ID
LIPIDBANK ID
BBA0235
PubChem CID
SwissLipids ID
Calculated Physicochemical Properties
Heavy Atoms
27
Rings
4
Aromatic Rings
0
Rotatable Bonds
4
Van der Waals Molecular Volume
390.13
Topological Polar Surface Area
54.37
Hydrogen Bond Donors
1
Hydrogen Bond Acceptors
3
logP
5.41
Molar Refractivity
106.14
Admin
Created at
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Updated at
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