Structure Database (LMSD)

Common Name
1-Hydroxyprevitamin D3
Systematic Name
(4E,6Z,8Z)-(1S,3R)-4-methyl-9,10-seco-4(5),6,8-cholestatrien-3-ol
Synonyms
LM ID
LMST03020657
Formula
C27H44O2
Exact Mass
Calculate m/z
400.33413
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)
IGGKEILCLJZLKQ-XNUWECMXSA-N
InChi (Click to copy)
InChI=1S/C27H44O2/c1-18(2)8-6-9-19(3)24-13-14-25-21(10-7-15-27(24,25)5)11-12-22-16-23(28)17-26(29)20(22)4/h10-12,18-19,23-26,28-29H,6-9,13-17H2,1-5H3/b12-11-/t19-,23+,24-,25+,26-,27-/m1/s1
SMILES (Click to copy)
C(=C/C1=C(C)[C@H](O)C[C@@H](O)C1)/C1=CCC[C@]2(C)[C@@]([H])([C@]([H])(C)CCCC(C)C)CC[C@@]12[H]

Other Databases

PubChem CID
6450023

Calculated Physicochemical Properties

Heavy Atoms 29
Rings 3
Aromatic Rings 0
Rotatable Bonds 7
Van der Waals Molecular Volume 448.24
Topological Polar Surface Area 40.46
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 2
logP 7.16
Molar Refractivity 123.60

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Created at
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Updated at
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