Structure database (LMSD)

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LM IDLMST03020010
Common Name22-hydroxy-23,24,25,26,27-pentanorvitamin D3 / 22-hydroxy-23,24,25,26,27-
pentanorcholecalciferol
Systematic Name(5Z,7E)-(3S)-23,24-dinor-9,10-seco-5,7,10(19)-cholatrien-3,22-diol
Synonyms-
Exact Mass
330.2559 (neutral)    Calculate m/z:
FormulaC22H34O2
CategorySterol Lipids [ST]
Main ClassSecosteroids [ST03]
Sub ClassVitamin D3 and derivatives [ST0302]
LIPIDBANK IDVVD0011
PubChem CID9547270
InChIKeyWQIMVXZKIZUURX-GOYQYJLRSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C22H34O2/c1-15-6-9-19(24)13-18(15)8-7-17-5-4-12-22(3)20(16(2)14-23)10-1
1-21(17)22/h7-8,16,19-21,23-24H,1,4-6,9-14H2,2-3H3/b17-7+,18-8-/t16-,19+,20-,21+
,22-/m1/s1
SMILESC1C(=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
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms24Rings3Aromatic Rings0Rotatable Bonds3
 van der Waals
Molecular Volume
361.74Topological Polar
Surface Area
40.46Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
2
 logP5.36Molar
Refractivity
100.59