Structure database (LMSD)

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LM IDLMST04010001
Common NameCholic acid (W)
Systematic Name3α,7α,12α-trihydroxy-5β-cholan-24-oic acid
SynonymsCholic Acid
Exact Mass
408.2876 (neutral)    Calculate m/z:
FormulaC24H40O5
CategorySterol Lipids [ST]
Main ClassBile acids and derivatives [ST04]
Sub ClassC24 bile acids, alcohols, and derivatives [ST0401]
LIPIDBANK IDBBA0084
PubChem Compound ID (CID)221493
KEGG IDC00695
HMDB IDHMDB00619
CHEBI ID16359
InChIKeyBHQCQFFYRZLCQQ-OELDTZBJSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-
8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15
-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1
SMILESC[C@@H](CCC(O)=O)[C@@H]1CC[C@@H]2[C@@H]3[C@@H](C[C@@H](O)[C@]21C)[C@]1(C)CC[C@H]
(O)C[C@@H]1C[C@@H]3O
MS StandardView lipid standard
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms29Rings4Aromatic Rings0Rotatable Bonds4
 van der Waals
Molecular Volume
415.63Topological Polar
Surface Area
97.99Hydrogen
Bond Donors
4Hydrogen
Bond Acceptors
5
 logP4.31Molar
Refractivity
111.57    
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