Structure Database (LMSD)

Systematic Name
3-Oxo-5α-cholan-24-oic Acid
Synonyms
LM ID
LMST04010128
Formula
Exact Mass
Calculate m/z
374.282095
Sum Composition
Status
Active


Classification

String Representations

InChiKey (Click to copy)
KIQFUORWRVZTHT-LZQMWTLUSA-N
InChi (Click to copy)
InChI=1S/C24H38O3/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/h15-16,18-21H,4-14H2,1-3H3,(H,26,27)/t15-,16+,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])CC[C@@]2([H])CC(=O)C1

Other Databases

LIPIDBANK ID
BBA0128
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 27
Rings 4
Aromatic Rings 0
Rotatable Bonds 4
Van der Waals Molecular Volume 395.41
Topological Polar Surface Area 54.37
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 5.72
Molar Refractivity 106.26

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Created at
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Updated at
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