Structure database (LMSD)

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LM IDLMST03020022
Common Name1α-hydroxy-25,26,27-trinorvitamin D3 24-carboxylic acid
Systematic Name(5Z,7E)-(1S,3R)-1,3-dihydroxy-9,10-seco-5,7,10(19)-cholatrien-24-oic acid
Synonyms-
Exact Mass
388.2614 (neutral)    Calculate m/z:
FormulaC24H36O4
CategorySterol Lipids [ST]
Main ClassSecosteroids [ST03]
Sub ClassVitamin D3 and derivatives [ST0302]
LIPIDBANK IDVVD0023
PubChem CID9547282
InChIKeyOOUYRLBHGAIYSC-JIOPYBTOSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C24H36O4/c1-15(6-11-23(27)28)20-9-10-21-17(5-4-12-24(20,21)3)7-8-18-13-19(25)14-22(26)16(18)2/h7-8,15,19-22,25-26H,2,4-6,9-14H2,1,3H3,(H,27,28)/b17-7+,18-8-/t15-,19-,20-,21+,22+,24-/m1/s1
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SMILES
[C@@H]1(O)C(=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 Atoms28Rings3Aromatic Rings0Rotatable Bonds5
 van der Waals
Molecular Volume
411.28Topological Polar
Surface Area
77.76Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
4
 logP5.20Molar
Refractivity
111.78