Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	71213
Common Name:	N-Acetyl-O-demethylpuromycin-5'-phosphate
Systematic Name:	[(2S,3S,4R,5R)-3-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate
Synonyms:	C07030 [PubChem Synonyms]
Exact Mass:	579.1843 (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:	C23H30N7O9P
InChIKey:	DXFVIAQLRPNPPO-PXBBLBRZSA-N
ClassyFire superclass:	Nucleosides, nucleotides, and analogues
ClassyFire class:	Purine nucleotides
ClassyFire subclass:	Purine deoxyribonucleotides
ClassyFire direct parent:	Purine 3'-deoxyribonucleoside monophosphates
SMILES:	CC(=O)N[C@@H](Cc1ccc(cc1)O)C(=O)N[C@@H]1[C@@H](COP(=O)(O)O)O[C@H]([C@@H]1O)n1cnc2c(ncnc12)N(C)C
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	46173767
KEGG ID:	C07030
Plant Metabolite Hub(Pmhub):	MS000019439

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.