Structure database (LMSD)

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LM IDLMST04010002
Common Name5α-Cholanoic acid
Systematic Name5α-Cholan-24-oic Acid
SynonymsCholanic acid
Exact Mass
360.3028 (neutral)    Calculate m/z:
FormulaC24H40O2
CategorySterol Lipids [ST]
Main ClassBile acids and derivatives [ST04]
Sub ClassC24 bile acids, alcohols, and derivatives [ST0401]
LIPIDBANK IDBBA0002
PubChem CID5283802
CHEBI ID36237
InChIKeyRPKLZQLYODPWTM-NIRKWIOJSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C24H40O2/c1-16(7-12-22(25)26)19-10-11-20-18-9-8-17-6-4-5-14-23(17,2)21(
18)13-15-24(19,20)3/h16-21H,4-15H2,1-3H3,(H,25,26)/t16-,17-,18+,19-,20+,21+,23+,
24-/m1/s1
SMILESC1[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])CCC1
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms26Rings4Aromatic Rings0Rotatable Bonds4
 van der Waals
Molecular Volume
389.26Topological Polar
Surface Area
37.30Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
2
 logP6.54Molar
Refractivity
105.87