Structure database (LMSD)

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LM IDLMST03020106
Common Name(22E)-(24S)-1α,24-dihydroxy-26,27-cyclo-22,23-didehydrovitamin D3 / (22E)-(24S)
-1α,24-dihydroxy-26,27-cyclo-22,23-didehydrocholecalciferol / Calcipotriol
Systematic Name(5Z,7E,22E)-(1S,3R,24S)-26,27-cyclo-9,10-seco-5,7,10(19),22-cholestatetraene-1,
3,24-triol
Synonyms-
Exact Mass
412.2977 (neutral)    Calculate m/z:
FormulaC27H40O3
CategorySterol Lipids [ST]
Main ClassSecosteroids [ST03]
Sub ClassVitamin D3 and derivatives [ST0302]
LIPIDBANK IDVVD0121
PubChem CID5288783
HMDB IDHMDB0015567
CHEBI ID50749
InChIKeyLWQQLNNNIPYSNX-UROSTWAQSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C27H40O3/c1-17(6-13-25(29)20-8-9-20)23-11-12-24-19(5-4-14-27(23,24)3)7-
10-21-15-22(28)16-26(30)18(21)2/h6-7,10,13,17,20,22-26,28-30H,2,4-5,8-9,11-12,14
-16H2,1,3H3/b13-6+,19-7+,21-10-/t17-,22-,23-,24+,25-,26+,27-/m1/s1
SMILES[C@@H]1(O)C(=C)/C(=C\C=C2\[C@]3([H])CC[C@@]([C@@](C)([H])/C=C/[C@@H](O)C4CC4)([H
])[C@@]3(C)CCC\2)/C[C@@H](O)C1
MS Spectra-     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms30Rings4Aromatic Rings0Rotatable Bonds5
 van der Waals
Molecular Volume
442.03Topological Polar
Surface Area
60.69Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
3
 logP5.95Molar
Refractivity
123.30