Structure database (LMSD)

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LM IDLMST04010127
Common Name-
Systematic Name3-Oxo-5β-cholan-24-oic Acid
Synonyms-
Exact Mass
374.2821 (neutral)    Calculate m/z:
FormulaC24H38O3
CategorySterol Lipids [ST]
Main ClassBile acids and derivatives [ST04]
Sub ClassC24 bile acids, alcohols, and derivatives [ST0401]
LIPIDBANK IDBBA0127
PubChem CID5283906
CHEBI ID17639
SWISSLIPIDS IDSLM:000485652
InChIKeyKIQFUORWRVZTHT-OPTMKGCMSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
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
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SMILES
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
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MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms27Rings4Aromatic Rings0Rotatable Bonds4
 van der Waals
Molecular Volume
395.41Topological Polar
Surface Area
54.37Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
3
 logP5.72Molar
Refractivity
106.26