Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	50271
Common Name:	N(6)-(dimethylallyl)adenosine 5'-monophosphate
Systematic Name:	N(6)-(3-methylbut-2-en-1-yl)adenosine 5'-(dihydrogen phosphate)
Synonyms:	N(6)-(Delta(2)-isopentenyl)adenosine 5'-monophosphate; N(6)-(dimethylallyl)adenosine 5'-(dihydrogen phosphate); N(6)-(dimethylallyl)adenosine 5'-phosphate; N(6)-isopentenyladenosine-5'-monophosphate; N-(3-Methyl-2-butenyl)-5'-adenylic acid; isopentenyl-AMP; isopentenyladenosine riboside-5'-monophosphate; isopentenyladenosine-5'-monophosphate [PubChem Synonyms]
Exact Mass:	415.1257 (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:	C15H22N5O7P
InChIKey:	DUISZFLWBAPRBR-SDBHATRESA-N
ClassyFire superclass:	Nucleosides, nucleotides, and analogues
ClassyFire class:	Purine nucleotides
ClassyFire subclass:	Purine ribonucleotides
ClassyFire direct parent:	Purine ribonucleoside monophosphates
SMILES:	CC(=CCNc1c2c(ncn1)n(cn2)[C@H]1[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O1)O)O)C
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	100221
CHEBI ID:	15819
HMDB ID:	HMDB0304433

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.