Structure Database (LMSD)
Common Name
(E)-isoheptadec-2-enoyl-CoA
Systematic Name
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(2E)-15-methylhexadec-2-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] dihydrogen diphosphate}
Synonyms
- (E)-15-methylhexadec-2-enoyl-CoA
- (E)-15-methylhexadec-2-enoyl-coenzyme A
- (E)-isoheptadec-2-enoyl-coenzyme A
LM ID
LMFA07050145
Formula
Exact Mass
Calculate m/z
1017.344884
Sum Composition
Status
Curated
3D model of (E)-isoheptadec-2-enoyl-CoA
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
Reactions
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Reactions are shown if the E.C. number of the enzyme catalysing it is annotated in the UniProt database for a species belonging to the selected taxonomic class.
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String Representations
InChiKey (Click to copy)
VBRJJZPJXKSQLS-ISKWTRNVSA-N
InChi (Click to copy)
InChI=1S/C38H66N7O17P3S/c1-26(2)16-14-12-10-8-6-5-7-9-11-13-15-17-29(47)66-21-20-40-28(46)18-19-41-36(50)33(49)38(3,4)23-59-65(56,57)62-64(54,55)58-22-27-32(61-63(51,52)53)31(48)37(60-27)45-25-44-30-34(39)42-24-43-35(30)45/h15,17,24-27,31-33,37,48-49H,5-14,16,18-23H2,1-4H3,(H,40,46)(H,41,50)(H,54,55)(H,56,57)(H2,39,42,43)(H2,51,52,53)/b17-15+/t27-,31-,32-,33+,37-/m1/s1
SMILES (Click to copy)
[C@@H]1([C@H](O)[C@H](OP(=O)(O)O)[C@@H](COP(O)(=O)OP(O)(=O)OCC(C)([C@@H](O)C(=O)NCCC(=O)NCCSC(=O)/C=C/CCCCCCCCCCCC(C)C)C)O1)N1C=NC2C(N)=NC=NC1=2
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
66
Rings
3
Aromatic Rings
2
Rotatable Bonds
33
Van der Waals Molecular Volume
890.39
Topological Polar Surface Area
365.70
Hydrogen Bond Donors
9
Hydrogen Bond Acceptors
21
logP
7.42
Molar Refractivity
245.81
Admin
Created at
-
Updated at
25th Apr 2022