Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	19973
Common Name:	PI(20:4(5Z,8Z,11Z,14Z)/0:0)
Systematic Name:	1-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phospho-(1'-myo-inositol)
RefMet Name:	LPI 20:4(5Z,8Z,11Z,14Z)/0:0
Synonyms:	PI(20:4/0:0); LPI(20:4/0:0); 20:4 Lyso-PI; 1-arachidonoyl-phosphatidylinositol [PubChem Synonyms]
Exact Mass:	620.2962 (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:	C29H49O12P
InChIKey:	LXUGKKVCSTYZFK-HYNUQJCBSA-N
LIPID MAPS Category:	Glycerophospholipids [GP]
LIPID MAPS mainclass:	Glycerophosphoinositols [GP06]
LIPID MAPS subclass:	Monoacylglycerophosphoinositols [GP0605]
SMILES:	CCCCC/C=CC/C=CC/C=CC/C=CCCCC(=O)OC[C@H](COP(=O)(O)O[C@@H]1C([C@@H](C(C(C1O)O)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:	42607497
LIPID MAPS ID:	LMGP06050006
CHEBI ID:	83053
HMDB ID:	HMDB0061690

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.