Structure Database (LMSD)

H HO OH H H
Common Name
26,27-Dihomo-1alpha-hydroxyvitamin D2
Systematic Name
(5Z,7E,22E)-(1S,3R)-26,27-dihomo-9,10-seco-5,7,10(19),22-ergostatetraen-1,3-diol
Synonyms
LM ID
LMST03010065
Formula
C30H48O2
Exact Mass
Calculate m/z
440.36543
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Secosteroids [ST03]
Vitamin D2 and derivatives [ST0301]

String Representations

InChiKey (Click to copy)
KWGCQDHYSNRQEA-IWJSHSMTSA-N
InChi (Click to copy)
InChI=1S/C30H48O2/c1-7-23(8-2)20(3)11-12-21(4)27-15-16-28-24(10-9-17-30(27,28)6)13-14-25-18-26(31)19-29(32)22(25)5/h11-14,20-21,23,26-29,31-32H,5,7-10,15-19H2,1-4,6H3/b12-11+,24-13+,25-14-/t20-,21+,26+,27+,28-,29-,30+/m0/s1
SMILES (Click to copy)
C1/C(=C/C=C2\CCC[C@]3(C)[C@@]([H])([C@]([H])(C)/C=C/[C@H](C)C(CC)CC)CC[C@@]\23[H])/C(=C)[C@@H](O)C[C@@H]1O

References

Other Databases

PubChem CID
24779615

Calculated Physicochemical Properties

Heavy Atoms 32
Rings 3
Aromatic Rings 0
Rotatable Bonds 7
Van der Waals Molecular Volume 497.50
Topological Polar Surface Area 40.46
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 2
logP 7.96
Molar Refractivity 137.29

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Created at
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Updated at
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