Structure database (LMSD)

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LM IDLMST03020004
Common Name1α,21-dihydroxy-20-oxo-22,23,24,25,26,27-hexanorvitamin D3 / 1α,21-dihydroxy-
20-oxo-22,23,24,25,26,27-hexanorcholecalciferol
Systematic Name(5Z,7E)-(1S,3R)-1,3,21-trihydroxy-9,10-seco-5,7,10(19)-pregnatrien-20-one
Synonyms-
Exact Mass
346.2144 (neutral)    Calculate m/z:
FormulaC21H30O4
CategorySterol Lipids [ST]
Main ClassSecosteroids [ST03]
Sub ClassVitamin D3 and derivatives [ST0302]
LIPIDBANK IDVVD0005
PubChem CID9547264
InChIKeyIVRNANCGXNJMDD-ACYBWTRDSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C21H30O4/c1-13-15(10-16(23)11-19(13)24)6-5-14-4-3-9-21(2)17(14)7-8-18(21)20(25)12-22/h5-6,16-19,22-24H,1,3-4,7-12H2,2H3/b14-5+,15-6-/t16-,17+,18-,19+,21+/m1/s1
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SMILES
[C@@H]1(O)C(=C)/C(=C\C=C2\[C@]3([H])CC[C@@](C(CO)=O)([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
359.38Topological Polar
Surface Area
77.76Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
4
 logP3.55Molar
Refractivity
98.33