Structure Database (LMSD)
Common Name
1-Fluoro-25-hydroxy-16-ene-23-yne-26,27-hexadeuterovitamin-D3
Systematic Name
(5Z,7E,16Z)-(1S,3R)-1-fluoro-13-yne-26,26,26,27,27,27-hexadeutero-9,10-seco-5,7,10(19),16-cholestatetraen-3,25-diol
Synonyms
LM ID
LMST03020637
Formula
Exact Mass
Calculate m/z
418.31542
Status
Active (Isotopically labelled standard)
3D model of 1-Fluoro-25-hydroxy-16-ene-23-yne-26,27-hexadeuterovitamin-D3
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
Category
Main Class
Sub Class
References
Comments
Synthetic deuterated standard
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
synthetic construct
(#32630)
Synthetic deuterated standard
String Representations
InChiKey (Click to copy)
NKOYFZVBKCJNED-WVQQRFAFSA-N
InChi (Click to copy)
InChI=1S/C27H37FO2/c1-18(8-6-14-26(3,4)30)23-12-13-24-20(9-7-15-27(23,24)5)10-11-21-16-22(29)17-25(28)19(21)2/h10-12,18,22,24-25,29-30H,2,7-9,13,15-17H2,1,3-5H3/b20-10+,21-11-/t18-,22-,24+,25+,27-/m1/s1/i3D3,4D3
SMILES (Click to copy)
C1/C(=C/C=C2\CCC[C@]3(C)C([C@]([H])(C)CC#CC(O)(C([2H])([2H])[2H])C([2H])([2H])[2H])=CC[C@@]\23[H])/C(=C)[C@@H](F)C[C@@H]1O
Other Databases
PubChem CID
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Created at
-
Updated at
29th Jan 2021