Structure Database (LMSD)

Common Name
6-methylprevitamin D3 / 6-methylprecholecalciferol
Systematic Name
(6E)-(3S)-6-methyl-9,10-seco-5(10),6,8-cholestatrien-3-ol
Synonyms
LM ID
LMST03020333
Formula
C28H46O
Exact Mass
Calculate m/z
398.354865
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Secosteroids [ST03]
Vitamin D3 and derivatives [ST0302]

String Representations

InChiKey (Click to copy)
LSMNSOVKLBDZMU-DUVJLZCRSA-N
InChi (Click to copy)
InChI=1S/C28H46O/c1-19(2)9-7-10-21(4)26-14-15-27-23(11-8-16-28(26,27)6)17-22(5)25-18-24(29)13-12-20(25)3/h11,17,19,21,24,26-27,29H,7-10,12-16,18H2,1-6H3/b22-17+/t21-,24+,26-,27+,28-/m1/s1
SMILES (Click to copy)
C1C(C)=C(/C(/C)=C/C2[C@]3([H])CC[C@@]([H])([C@@]3(C)CCC=2)[C@]([H])(C)CCCC(C)C)C[C@@H](O)C1

Other Databases

CHEBI ID
167507
LIPIDBANK ID
VVD0410
PubChem CID
5283772

Calculated Physicochemical Properties

Heavy Atoms 29
Rings 3
Aromatic Rings 0
Rotatable Bonds 7
Van der Waals Molecular Volume 456.75
Topological Polar Surface Area 20.23
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 1
logP 8.30
Molar Refractivity 126.32

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Created at
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Updated at
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