Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	21175
Common Name:	PA(18:1(9Z)/0:0)
Systematic Name:	1-(9Z-octadecenoyl)-sn-glycero-3-phosphate
RefMet Name:	PA 18:1(9Z)/0:0
Synonyms:	9-Octadecenoic acid (Z)-, 2-hydroxy-3-(phosphonooxy)propyl ester, (R)-; 1-Oleoyl-sn-glycero-3-phosphate; 1-Oleoyl-sn-glycerol 3-phosphate; PA(18:1/0:0) [PubChem Synonyms]
Exact Mass:	436.2590 (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:	C21H41O7P
InChIKey:	WRGQSWVCFNIUNZ-GDCKJWNLSA-N
LIPID MAPS Category:	Glycerophospholipids [GP]
LIPID MAPS mainclass:	Glycerophosphates [GP10]
LIPID MAPS subclass:	Monoacylglycerophosphates [GP1005]
SMILES:	CCCCCCCC/C=CCCCCCCCC(=O)OC[C@H](COP(=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:	5311263
LIPID MAPS ID:	LMGP10050008
CHEBI ID:	62837
HMDB ID:	HMDB0007855
Chemspider ID:	4470776
Plant Metabolite Hub(Pmhub):	MS000007143

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.