Structure database (LMSD)

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LM IDLMST03020007
Common Name1α-hydroxy-22-oxo-23,24,25,26,27-pentanorvitamin D3 / 1α-hydroxy-22-oxo-23,24,
25,26,27-pentanorcholecalciferol
Systematic Name(5Z,7E)-(1S,3R)-1,3-dihydroxy-9,10-seco-23,24-dinor-5,7,10(19)-cholatrien-22-
one
Synonyms-
Exact Mass
344.2351 (neutral)    Calculate m/z:
FormulaC22H32O3
CategorySterol Lipids [ST]
Main ClassSecosteroids [ST03]
Sub ClassVitamin D3 and derivatives [ST0302]
LIPIDBANK IDVVD0008
PubChem CID9547267
InChIKeySXGNWEMQGYLYNV-ASEUZURFSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C22H32O3/c1-14(13-23)19-8-9-20-16(5-4-10-22(19,20)3)6-7-17-11-18(24)12-21(25)15(17)2/h6-7,13-14,18-21,24-25H,2,4-5,8-12H2,1,3H3/b16-6+,17-7-/t14-,18-,19-,20+,21+,22-/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])C(=O)[H])([H])[C@@]3(C)CCC\2)/C[C@@H](O)C1
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms25Rings3Aromatic Rings0Rotatable Bonds3
 van der Waals
Molecular Volume
367.89Topological Polar
Surface Area
57.53Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
3
 logP4.54Molar
Refractivity
100.98