Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	63152
Common Name:	8-bromo-3',5'-cyclic GMP
Systematic Name:	8-bromoguanosine 3',5'-(hydrogen phosphate)
Synonyms:	8-Br-Cyclic GMP; 8-Br-cGMP; 8-Bromo-cgmp; 8-Bromocyclic GMP; 8-Bromocyclic guanosine monophosphate; 8-Bromoguanosine 3',5'-cyclic monophosphate; 8-Bromoguanosine 3',5'-monophosphate [PubChem Synonyms]
Exact Mass:	422.9579 (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:	C10H11BrN5O7P
InChIKey:	YUFCOOWNNHGGOD-UMMCILCDSA-N
ClassyFire superclass:	Nucleosides, nucleotides, and analogues
ClassyFire class:	Purine nucleotides
ClassyFire subclass:	Cyclic purine nucleotides
ClassyFire direct parent:	3',5'-cyclic purine nucleotides
SMILES:	C1[C@@H]2[C@H]([C@H]([C@H](n3c4c(c(=O)[nH]c(N)n4)nc3Br)O2)O)OP(=O)(O)O1
Studies:	Available studies(via PubChem CID)

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PubChem CID:	135419186
CHEBI ID:	64108

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.