Structure database (LMSD)

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LM IDLMST03020034
Common Name(22E,24E)-1α,26-dihydroxy-22,23,24,25-tetradehydro-27-norvitamin D3 / (22E,24E)
-1α,26-dihydroxy-22,23,24,25-tetradehydro-27-norcholecalciferol
Systematic Name(5Z,7E,22E,24E)-(1S,3R)-27-nor-9,10-seco-5,7,10(19),22,24-cholestapentaene-1,3,
26-triol
Synonyms-
Exact Mass
398.2821 (neutral)    Calculate m/z:
FormulaC26H38O3
CategorySterol Lipids [ST]
Main ClassSecosteroids [ST03]
Sub ClassVitamin D3 and derivatives [ST0302]
LIPIDBANK IDVVD0036
PubChem CID9547294
InChIKeyMHARGIPBZQIOAO-JNMOAVOJSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C26H38O3/c1-18(8-5-4-6-15-27)23-12-13-24-20(9-7-14-26(23,24)3)10-11-21-
16-22(28)17-25(29)19(21)2/h4-6,8,10-11,18,22-25,27-29H,2,7,9,12-17H2,1,3H3/b6-4+
,8-5+,20-10+,21-11-/t18-,22-,23-,24+,25+,26-/m1/s1
SMILES[C@@H]1(O)C(=C)/C(=C\C=C2\[C@]3([H])CC[C@@]([C@@](C)([H])/C=C/C=C/CO)([H])[C@@]3
(C)CCC\2)/C[C@@H](O)C1
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms29Rings3Aromatic Rings0Rotatable Bonds5
 van der Waals
Molecular Volume
434.45Topological Polar
Surface Area
60.69Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
3
 logP5.73Molar
Refractivity
120.77