Structure database (LMSD)

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LM IDLMST03020011
Common Name1α,22-dihydroxy-23,24,25,26,27-pentanorvitamin D3 / 1α,22-dihydroxy-23,24,25,
26,27-pentanorcholecalciferol
Systematic Name(5Z,7E)-(1S,3R)-23,24-dinor-9,10-seco-5,7,10(19)-cholatriene-1,3,22-triol
Synonyms-
Exact Mass
346.2508 (neutral)    Calculate m/z:
FormulaC22H34O3
CategorySterol Lipids [ST]
Main ClassSecosteroids [ST03]
Sub ClassVitamin D3 and derivatives [ST0302]
LIPIDBANK IDVVD0012
PubChem CID9547271
InChIKeyAEKVRHKKAOFABY-ASEUZURFSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C22H34O3/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/h6-7,14,18-21,23-25H,2,4-5,8-13H2,1,3H3/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])CO)([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
370.53Topological Polar
Surface Area
60.69Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
3
 logP4.61Molar
Refractivity
102.49