Structure Database (LMSD)
Systematic Name
7α-Hydroxy-3-oxochol-4-en-24-oic Acid
Synonyms
LM ID
LMST04010239
Formula
Exact Mass
Calculate m/z
388.26136
Sum Composition
Status
Active
No other lipid differing only in stereochemistry/bond geometry found
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)
CFLVYJJIZHNITM-NLXMLWGDSA-N
InChi (Click to copy)
InChI=1S/C24H36O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h12,14,17-20,22,26H,4-11,13H2,1-3H3,(H,27,28)/t14-,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)CC2=CC(=O)C1
References
Other Databases
HMDB ID
CHEBI ID
LIPIDBANK ID
BBA0239
PubChem CID
SwissLipids ID
Calculated Physicochemical Properties
Heavy Atoms
28
Rings
4
Aromatic Rings
0
Rotatable Bonds
4
Van der Waals Molecular Volume
401.56
Topological Polar Surface Area
74.60
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
4
logP
4.89
Molar Refractivity
108.14
Reactions
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Reactions are shown if the E.C. number of the enzyme catalysing it is annotated in the UniProt database for a species belonging to the selected taxonomic class.
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Created at
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Updated at
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