Structure database (LMSD)

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LM IDLMST03020222
Common Nameprevitamin D3 / precholecalciferol / (6Z)-tacalciol (W)
Systematic Name(6Z)-(3S)-9,10-seco-5(10),6,8-cholestatrien-3-ol
Synonyms-
Exact Mass
384.3392 (neutral)    Calculate m/z:
FormulaC27H44O
CategorySterol Lipids [ST]
Main ClassSecosteroids [ST03]
Sub ClassVitamin D3 and derivatives [ST0302]
LIPIDBANK IDVVD0241
PubChem CID5281058
KEGG IDC07711
HMDB IDHMDB06500
InChIKeyYUGCAAVRZWBXEQ-WHTXLNIXSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C27H44O/c1-19(2)8-6-9-21(4)25-15-16-26-22(10-7-17-27(25,26)5)12-13-23-1
8-24(28)14-11-20(23)3/h10,12-13,19,21,24-26,28H,6-9,11,14-18H2,1-5H3/b13-12-/t21
-,24+,25-,26+,27-/m1/s1
SMILESC(/C1C[C@@H](O)CCC=1C)=C/C1[C@]2([H])CC[C@@]([H])([C@@]2(C)CCC=1)[C@]([H])(C)CCC
C(C)C
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms28Rings3Aromatic Rings0Rotatable Bonds7
 van der Waals
Molecular Volume
439.45Topological Polar
Surface Area
20.23Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
1
 logP7.91Molar
Refractivity
121.70