Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	62834
Common Name:	(5Z,8Z,11Z,14Z,17Z)-icosapentaenoyl-CoA
Systematic Name:	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-[(2-{[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)butyl] dihydrogen diphosphate}
RefMet Name:	(5Z,8Z,11Z,14Z,17Z)-Eicosapentaenoyl-CoA
Synonyms:	(5Z,8Z,11Z,14Z,17Z)-eicosapentaenoyl-CoA; (5Z,8Z,11Z,14Z,17Z)-icosapentaenoyl-CoA; 20:5(n-3); 5Z,8Z,11Z,14Z,17Z-eicosapentaenoyl-CoA; CoA(20:5(5Z,8Z,11Z,14Z,17Z)); all-cis-5,8,11,14,17-eicosapentaenoyl-CoA; all-cis-5,8,11,14,17-icosapentaenoyl-CoA [PubChem Synonyms]
Exact Mass:	1051.3292 (neutral)    Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C41H64N7O17P3S
InChIKey:	JWZLRYCDDXHXDL-LCMHIRPZSA-N
LIPID MAPS Category:	Fatty Acyls [FA]
LIPID MAPS mainclass:	Fatty esters [FA07]
LIPID MAPS subclass:	Fatty acyl CoAs [FA0705]
SMILES:	CC/C=CC/C=CC/C=CC/C=CC/C=CCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@H](n2cnc3c(N)ncnc23)O1)O)OP(=O)(O)O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	56927904
LIPID MAPS ID:	LMFA07050122
CHEBI ID:	63539
HMDB ID:	HMDB0060311
Plant Metabolite Hub(Pmhub):	MS000024957

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y
NPClassifier classification: "NPClassifier: A Deep Neural Network-Based Structural Classification Tool for Natural Products", Kim HW, Wang M, Leber CA, Nothias LF, Reher R, Kang KB, van der Hooft JJJ, Dorrestein PC, Gerwick WH and Cottrell GW. J Nat Prod. 2021 Nov 26;84(11):2795-2807.DOI: 10.1021/acs.jnatprod.1c00399.