Structure Database (LMSD)

H OH H H
Common Name
3-Deoxy-25-hydroxyvitamin D3
Systematic Name
(5Z,7E)-9,10-seco-5,7,10(19)-cholestatrien-25-ol
Synonyms
LM ID
LMST03020619
Formula
C27H44O
Exact Mass
Calculate m/z
384.339215
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

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

String Representations

InChiKey (Click to copy)
AGECEAALPZMKEA-JRQXVFDWSA-N
InChi (Click to copy)
InChI=1S/C27H44O/c1-20-10-6-7-12-22(20)14-15-23-13-9-19-27(5)24(16-17-25(23)27)21(2)11-8-18-26(3,4)28/h14-15,21,24-25,28H,1,6-13,16-19H2,2-5H3/b22-14-,23-15+/t21-,24-,25+,27-/m1/s1
SMILES (Click to copy)
C1(/CCC[C@]2(C)[C@@]([H])([C@]([H])(C)CCCC(O)(C)C)CC[C@@]/12[H])=C/C=C1\C(=C)CCCC\1

References

Other Databases

PubChem CID
24779629

Calculated Physicochemical Properties

Heavy Atoms 28
Rings 3
Aromatic Rings 0
Rotatable Bonds 6
Van der Waals Molecular Volume 439.45
Topological Polar Surface Area 20.23
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 1
logP 8.05
Molar Refractivity 121.77

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Created at
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Updated at
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