Structure database (LMSD)

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LM IDLMST03020040
Common Name25-hydroxy-3-deoxy-2-oxavitamin D3 / 25-hydroxy-3-deoxy-2-oxacholecalciferol
Systematic Name(5Z,7E)-2-oxa-9,10-seco-5,7,10(19)-cholestatrien-25-ol
Synonyms-
Exact Mass
386.3185 (neutral)    Calculate m/z:
FormulaC26H42O2
CategorySterol Lipids [ST]
Main ClassSecosteroids [ST03]
Sub ClassVitamin D3 and derivatives [ST0302]
LIPIDBANK IDVVD0042
PubChem CID6444145
InChIKeyCCFSYRQFWNVGDG-SDPFTLJPSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C26H42O2/c1-19(8-6-15-25(3,4)27)23-12-13-24-22(9-7-16-26(23,24)5)11-10-
21-14-17-28-18-20(21)2/h10-11,19,23-24,27H,2,6-9,12-18H2,1,3-5H3/b21-10-,22-11+/
t19-,23-,24+,26-/m1/s1
SMILESC1C(=C)/C(=C\C=C2\[C@]3([H])CC[C@@]([C@@](C)([H])CCCC(O)(C)C)([H])[C@@]3(C)CCC\2
)/CCO1
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms28Rings3Aromatic Rings0Rotatable Bonds6
 van der Waals
Molecular Volume
430.94Topological Polar
Surface Area
31.53Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
2
 logP7.47Molar
Refractivity
119.72