Structure Database (LMSD)
Common Name
erucoyl-CoA
Systematic Name
13Z-docosenoyl-CoA
Synonyms
- 13Z-docosenoyl-CoA
- 13Z-docosenoyl-coenzyme A
- 13cis-docosenoyl-CoA
- C22:1(n-9) -CoA
- C22:1(n-9)-CoA
LM ID
LMFA07050318
Formula
Exact Mass
Calculate m/z
1087.423134
Sum Composition
Status
Curated
3D model of erucoyl-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)
OWGHRDKRIGXBJM-SPZFTOIUSA-N
InChi (Click to copy)
InChI=1S/C43H76N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(52)71-27-26-45-33(51)24-25-46-41(55)38(54)43(2,3)29-64-70(61,62)67-69(59,60)63-28-32-37(66-68(56,57)58)36(53)42(65-32)50-31-49-35-39(44)47-30-48-40(35)50/h11-12,30-32,36-38,42,53-54H,4-10,13-29H2,1-3H3,(H,45,51)(H,46,55)(H,59,60)(H,61,62)(H2,44,47,48)(H2,56,57,58)/b12-11-/t32-,36-,37-,38+,42-/m1/s1
SMILES (Click to copy)
C(CCCCCC/C=C\CCCCCCCCCCCC(SCCNC(=O)CCNC([C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@H]1[C@@H](OP(=O)(O)O)[C@@H](O)[C@@H](O1)N1C=NC2C(N)=NC=NC1=2)=O)=O)C
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
71
Rings
3
Aromatic Rings
2
Rotatable Bonds
39
Van der Waals Molecular Volume
976.89
Topological Polar Surface Area
365.70
Hydrogen Bond Donors
9
Hydrogen Bond Acceptors
21
logP
9.51
Molar Refractivity
268.97
Admin
Created at
-
Updated at
25th Apr 2022