Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	65868
Common Name:	9-ribosyl-trans-zeatin 5'-diphosphate
Systematic Name:	N-[(2E)-4-hydroxy-3-methylbut-2-en-1-yl]adenosine 5'-(trihydrogen diphosphate)
Synonyms:	9-beta-D-ribofuranosyl-trans-zeatin 5'-diphosphate; 9-beta-D-ribosyl-trans-zeatin 5'-diphosphate; tZRDP; trans-Zeatin riboside diphosphate; trans-zeatin 9-beta-D-ribofuranoside 5'-diphosphate [PubChem Synonyms]
Exact Mass:	511.0869 (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:	C15H23N5O11P2
InChIKey:	MXFPFNSSZYNJGX-HNNGNKQASA-N
ClassyFire superclass:	Nucleosides, nucleotides, and analogues
ClassyFire class:	Purine nucleotides
ClassyFire subclass:	Purine ribonucleotides
ClassyFire direct parent:	Purine ribonucleoside diphosphates
SMILES:	C/C(=CCNc1c2c(ncn1)n(cn2)[C@H]1[C@@H]([C@@H]([C@@H](COP(=O)(O)OP(=O)(O)O)O1)O)O)/CO
Studies:	Available studies(via PubChem CID)

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PubChem CID:	24892783
CHEBI ID:	71875

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.