Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	53011
Common Name:	Biotinyl-5'-AMP
Systematic Name:	5'-O-[hydroxy({5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}oxy)phosphoryl]adenosine
Synonyms:	Biotinyl-5'-AMP [PubChem Synonyms]
Exact Mass:	573.1407 (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:	C20H28N7O9PS
InChIKey:	UTQCSTJVMLODHM-RHCAYAJFSA-N
ClassyFire superclass:	Nucleosides, nucleotides, and analogues
ClassyFire class:	Purine nucleotides
ClassyFire subclass:	Purine ribonucleotides
ClassyFire direct parent:	5'-acylphosphoadenosines
SMILES:	C(CCC(=O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@H](n2cnc3c(N)ncnc23)O1)O)O)C[C@H]1[C@@H]2[C@H](CS1)NC(=O)N2
Studies:	-

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External database links:

PubChem CID:	5326875
CHEBI ID:	3110
HMDB ID:	HMDB0004220
KEGG ID:	C05921
Plant Metabolite Hub(Pmhub):	MS000018917

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.