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 [C0000289]
ClassyFire class:	Purine nucleotides [C0001506]
ClassyFire subclass:	Purine ribonucleotides [C0001544]
ClassyFire direct parent:	5'-acylphosphoadenosines [C0004547]
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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All Database Links Calculated Properties Human Pathways

External database links:

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

Calculated physicochemical properties (?):

Heavy Atoms:	38
Rings:	5
Aromatic Rings:	2
Rotatable Bonds:	11
van der Waals Molecular volume:	449.57 Å3 molecule-1
Toplogical Polar Sufrace Area:	235.34 Å2 molecule-1
Hydrogen Bond Donors:	6
Hydrogen Bond Acceptors:	13
logP:	1.87
Molar Refractivity:	135.40
Fraction sp3 Carbons:	0.65
sp3 Carbons:	13

Human Pathway links:

HMDB and KEGG pathways containing this metabolite

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