Structure Database (LMSD)

Common Name
(5Z)-isovitamin D2 / 5,6-cis-isovitamin D2 / (5Z)-isoergocalciferol / 5,6-cis-isoergocalciferol
Systematic Name
(5Z,7E,22E)-(3S)-9,10-seco-1(10),5,7,22-ergostatetraen-3-ol
Synonyms
LM ID
LMST03010018
Status
Active
Exact Mass
Calculate m/z
396.339215
Formula


Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

String Representations

InChiKey (Click to copy)
FCMWDJYLKCTYIU-RKHKHRCZSA-N
InChi (Click to copy)
InChI=1S/C28H44O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h9-13,19-20,22,25-27,29H,7-8,14-18H2,1-6H3/b10-9+,23-12+,24-13-/t20-,22+,25-,26+,27-,28+/m0/s1
SMILES (Click to copy)
C1=C(C)/C(=C\C=C2\[C@]3([H])CC[C@@]([C@@](C)([H])/C=C/[C@H](C)C(C)C)([H])[C@@]3(C)CCC\2)/C[C@@H](O)C1

References

Other Databases

LIPIDBANK ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 29
Rings 3
Aromatic Rings 0
Rotatable Bonds 5
Van der Waals Molecular Volume 454.11
Topological Polar Surface Area 20.23
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 1
logP 7.93
Molar Refractivity 126.15

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Created at
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Updated at
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