Structure database (LMSD)

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LM IDLMST03020020
Common Name1α,23-dihydroxy-24,25,26,27-tetranorvitamin D3 / 1α,23-dihydroxy-24,25,26,27-
tetranorcholecalciferol
Systematic Name(5Z,7E)-(1S,3R)-24-nor-9,10-seco-5,7,10(19)-cholatriene-1,3,23-triol
Synonyms-
Exact Mass
360.2664 (neutral)    Calculate m/z:
FormulaC23H36O3
CategorySterol Lipids [ST]
Main ClassSecosteroids [ST03]
Sub ClassVitamin D3 and derivatives [ST0302]
LIPIDBANK IDVVD0021
PubChem CID9547280
CHEBI ID47818
SWISSLIPIDS IDSLM:000000480
InChIKeyQKSLGXKBRJBRQD-NKLFQLIUSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C23H36O3/c1-15(10-12-24)20-8-9-21-17(5-4-11-23(20,21)3)6-7-18-13-19(25)14-22(26)16(18)2/h6-7,15,19-22,24-26H,2,4-5,8-14H2,1,3H3/b17-6+,18-7-/t15-,19-,20-,21+,22+,23-/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])CCO)([H])[C@@]3(C)CCC\2)/C[C@@H](O)C1
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms26Rings3Aromatic Rings0Rotatable Bonds4
 van der Waals
Molecular Volume
387.83Topological Polar
Surface Area
60.69Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
3
 logP5.00Molar
Refractivity
107.11