Structure Database (LMSD)

Common Name
trans-2-Enoyl-OPC6-CoA
Systematic Name
Synonyms
  • {[(2R,3R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[(3R)-3-hydroxy-2,2-dimethyl-3-({2-[(2-{[(2E)-6-[(2S)-3-oxo-2-[(2Z)-pent-2-en-1-yl]cyclopentyl]hex-2-enoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)propoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid
LM ID
LMFA07050381
Formula
C37H58N7O18P3S
Exact Mass
Calculate m/z
1013.277199
Sum Composition
CoA 16:4;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.
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Reactions graph legend

String Representations

InChiKey (Click to copy)
IEENEQSEOWXDQK-DIOAFZBUSA-N
InChi (Click to copy)
InChI=1S/C37H58N7O18P3S/c1-4-5-7-11-24-23(13-14-25(24)45)10-8-6-9-12-28(47)66-18-17-39-27(46)15-16-40-35(50)32(49)37(2,3)20-59-65(56,57)62-64(54,55)58-19-26-31(61-63(51,52)53)30(48)36(60-26)44-22-43-29-33(38)41-21-42-34(29)44/h5,7,9,12,21-24,26,30-32,36,48-49H,4,6,8,10-11,13-20H2,1-3H3,(H,39,46)(H,40,50)(H,54,55)(H,56,57)(H2,38,41,42)(H2,51,52,53)/b7-5-,12-9+/t23-,24-,26+,30+,31+,32-,36+/m0/s1
SMILES (Click to copy)
C(=C/CCC[C@H]1CCC(=O)[C@H]1C/C=C\CC)\C(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

KEGG ID
C16332
HMDB ID
HMDB0011121
PubChem CID
53480663

Calculated Physicochemical Properties

Heavy Atoms 66
Rings 4
Aromatic Rings 2
Rotatable Bonds 28
Van der Waals Molecular Volume 864.24
Topological Polar Surface Area 382.77
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 25
logP 5.59
Molar Refractivity 239.31

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Created at
-
Updated at
25th Apr 2022