Structure database (LMSD)

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LM IDLMST03050002
Common NameProvitamin D6
Systematic NamePoriferasta-5,7,22E-trien-3β-ol
Synonyms(22E)-(3S,24R)-24-ethyl-5,7,22-cholestatrien-3-ol
Exact Mass
410.3549 (neutral)    Calculate m/z:
FormulaC29H46O
CategorySterol Lipids [ST]
Main ClassSecosteroids [ST03]
Sub ClassVitamin D6 and derivatives [ST0305]
LIPIDBANK IDVVD0489
PubChem CID9547703
InChIKeyOQMZNAMGEHIHNN-NQQDDHEESA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C29H46O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-
28(22,5)27(24)15-17-29(25,26)6/h8-11,19-21,23,25-27,30H,7,12-18H2,1-6H3/b9-8+/t2
0-,21+,23+,25-,26+,27?,28+,29-/m1/s1
SMILESC12=CC=C3C[C@@H](O)CC[C@]3(C)C1CC[C@]1(C)[C@@]([H])([C@]([H])(C)/C=C/[C@H](CC)C(
C)C)CC[C@]12[H]
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms30Rings4Aromatic Rings0Rotatable Bonds5
 van der Waals
Molecular Volume
461.69Topological Polar
Surface Area
20.23Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
1
 logP8.01Molar
Refractivity
128.61