Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	51907
Common Name:	N'-phosphoguanidinoethyl methyl hydrogen phosphate
Systematic Name:	(6-hydroxy-6-oxido-5,7-dioxa-2-aza-6-phosphaoctan-1-imidoyl)phosphoramidic acid
Synonyms:	2-{[imino(phosphonoamino)methyl]amino}ethyl methyl hydrogen phosphate [PubChem Synonyms]
Exact Mass:	277.0229 (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:	C4H13N3O7P2
InChIKey:	SKVVAASQKFJYKN-UHFFFAOYSA-N
ClassyFire superclass:	Organic acids and derivatives
ClassyFire class:	Organic phosphoric acids and derivatives
ClassyFire subclass:	Phosphate esters
ClassyFire direct parent:	Dialkyl phosphates
SMILES:	COP(=O)(O)OCCNC(=N)NP(=O)(O)O
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	440365
CHEBI ID:	28968
Plant Metabolite Hub(Pmhub):	MS000018369

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.