Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	72022
Common Name:	PIP2(16:0/18:1(9Z))
Systematic Name:	1-hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phospho-(1'-myo-inositol-3',4'-bisphosphate)
Synonyms:	[PubChem Synonyms]
Exact Mass:	996.4741 (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:	C43H83O19P3
InChIKey:	IQWUGLVLOWHAIC-YXSWCGMVSA-N
ClassyFire superclass:	Lipids and lipid-like molecules
SMILES:	CCCCCCCC/C=CCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)O[C@H]1C(C(C([C@H](C1O)OP(=O)(O)O)OP(=O)(O)O)O)O
Studies:	-

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External database links:

PubChem CID:	53480228
HMDB ID:	HMDB0010037
KEGG ID:	C00626

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.