Structure Database (LMSD)

Common Name
OPC8-CoA
Systematic Name
(9S,13S)-10,11-dihydro-12-oxo-15-phytoenoyl-CoA
Synonyms
LM ID
LMFA07050486
Formula
C39H64N7O18P3S
Exact Mass
Calculate m/z
1043.324149
Sum Composition
CoA 18:3;O
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty esters [FA07]
Fatty acyl CoAs [FA0705]
Fatty Acids and Conjugates [FA01]
Unsaturated fatty acids [FA0103]
Branched fatty acids [FA0102]
Oxo fatty acids [FA0106]
Hydroxy fatty acids [FA0105]
Amino fatty acids [FA0110]

Reactions

Filter by species:
ⓘ 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.
Click on an edge to display the reaction(s).
Reactions graph legend

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Arabidopsis thaliana (#3702)
Magnoliopsida (#3398)
Identification of a peroxisomal acyl-activating enzyme involved in the biosynthesis of jasmonic acid in Arabidopsis.,
J Biol Chem, 2006
Pubmed ID: 16963437

String Representations

InChiKey (Click to copy)
JZIQDJLBFKTBAK-LLHOYASASA-N
InChi (Click to copy)
InChI=1S/C39H64N7O18P3S/c1-4-5-9-13-26-25(15-16-27(26)47)12-10-7-6-8-11-14-30(49)68-20-19-41-29(48)17-18-42-37(52)34(51)39(2,3)22-61-67(58,59)64-66(56,57)60-21-28-33(63-65(53,54)55)32(50)38(62-28)46-24-45-31-35(40)43-23-44-36(31)46/h5,9,23-26,28,32-34,38,50-51H,4,6-8,10-22H2,1-3H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/b9-5-/t25-,26-,28+,32+,33+,34-,38+/m0/s1
SMILES (Click to copy)
C([C@H]1CCC(=O)[C@H]1C/C=C\CC)CCCCCCC(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

Other Databases

PubChem CID
71448908

Calculated Physicochemical Properties

Heavy Atoms 68
Rings 4
Aromatic Rings 2
Rotatable Bonds 31
Van der Waals Molecular Volume 901.48
Topological Polar Surface Area 382.77
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 25
logP 6.60
Molar Refractivity 248.63

Admin

Created at
23rd Sep 2021
Updated at
25th Apr 2022