Structure database (LMSD)

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LM IDLMST03020021
Common Namecholacalcioic acid / 25,26,27-trinorvitamin D3 24-carboxylic acid / 25,26,27-
trinorcholecalciferol 24-carboxylic acid
Systematic Name(5Z,7E)-(3S)-3-hydroxy-9,10-seco-5,7,10(19)-cholatrien-24-oic acid
Synonyms-
Exact Mass
372.2664 (neutral)    Calculate m/z:
FormulaC24H36O3
CategorySterol Lipids [ST]
Main ClassSecosteroids [ST03]
Sub ClassVitamin D3 and derivatives [ST0302]
LIPIDBANK IDVVD0022
PubChem CID9547281
InChIKeyJJEWWCWHZFDCDG-PXTZRIKZSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C24H36O3/c1-16-6-10-20(25)15-19(16)9-8-18-5-4-14-24(3)21(11-12-22(18)24)17(2)7-13-23(26)27/h8-9,17,20-22,25H,1,4-7,10-15H2,2-3H3,(H,26,27)/b18-8+,19-9-/t17-,20+,21-,22+,24-/m1/s1
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SMILES
C1C(=C)/C(=C\C=C2\[C@]3([H])CC[C@@]([C@@](C)([H])CCC(=O)O)([H])[C@@]3(C)CCC\2)/C[C@@H](O)C1
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms27Rings3Aromatic Rings0Rotatable Bonds5
 van der Waals
Molecular Volume
402.49Topological Polar
Surface Area
57.53Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
3
 logP5.94Molar
Refractivity
109.88