Structure database (LMSD)

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LM IDLMST03020032
Common Name1,25-dihydroxy-2,4-dinor-1,3-secovitamin D3 / 1,25-dihydroxy-2,4-dinor-1,3-
secocholecalciferol
Systematic Name(5Z,7E)-A-dinor-(1,2)-(9,10)-diseco-5,7,10(19)-cholestatriene-1,2,25-triol
Synonyms-
Exact Mass
390.3134 (neutral)    Calculate m/z:
FormulaC25H42O3
CategorySterol Lipids [ST]
Main ClassSecosteroids [ST03]
Sub ClassVitamin D3 and derivatives [ST0302]
LIPIDBANK IDVVD0034
PubChem CID9547292
InChIKeySJNUNWPABBITOQ-KTZDGRMWSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C25H42O3/c1-18(8-6-14-24(3,4)28)22-12-13-23-20(9-7-15-25(22,23)5)10-11-
21(17-27)19(2)16-26/h10-11,18,22-23,26-28H,2,6-9,12-17H2,1,3-5H3/b20-10+,21-11-/
t18-,22-,23+,25-/m1/s1
SMILESC(O)C(=C)/C(=C\C=C1\[C@]2([H])CC[C@@]([C@@](C)([H])CCCC(O)(C)C)([H])[C@@]2(C)CCC
\1)/CO
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms28Rings2Aromatic Rings0Rotatable Bonds9
 van der Waals
Molecular Volume
434.79Topological Polar
Surface Area
60.69Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
3
 logP6.03Molar
Refractivity
118.45