Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	57582
Common Name:	7,8-dihydro-D-neopterin 2',3'-cyclic phosphate
Systematic Name:	2-amino-6-{(S)-hydroxy[(4R)-2-hydroxy-2-oxo-1,3,2-dioxaphospholan-4-yl]methyl}-7,8-dihydropteridin-4(3H)-one
Synonyms:	7,8-dihydro-D-neopterin 2',3'-(dihydrogen phosphate); 7,8-dihydro-D-neopterin 2',3'-cyclic (dihydrogen phosphate); 7,8-dihydro-D-neopterin 2',3'-phosphate [PubChem Synonyms]
Exact Mass:	317.0525 (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:	C9H12N5O6P
InChIKey:	QXDMVWOCXHMTPE-XINAWCOVSA-N
ClassyFire superclass:	Organoheterocyclic compounds
ClassyFire class:	Pteridines and derivatives
ClassyFire subclass:	Pterins and derivatives
ClassyFire direct parent:	Pterins and derivatives
SMILES:	C1C(=Nc2c(N1)nc(N)[nH]c2=O)[C@@H]([C@H]1COP(=O)(O)O1)O
Studies:	Available studies(via PubChem CID)

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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.