Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	57326
Common Name:	Bucladesine
Systematic Name:	6-N-butanoyl-2'-O-butanoyladenosine 3',5'-(hydrogen phosphate)
Synonyms:	3',5'-cyclic AMP dibutyrate; N(6),2'-O-dibutyryl cAMP; N(6),2'-O-dibutyryl cyclic AMP; N(6),O(2')-dibutyryl adenosine 3',5'-cyclic monophosphate; N(6),O(2')-dibutyryl cAMP; N(6),O(2')-dibutyryl cyclic 3',5'-AMP; N(6),O(2')-dibutyryl cyclic AMP; N(6),O(2')-dibutyryl-3',5'-cyclic AMP; N(6),O(2')-dibutyryladenosine 3',5'-monophosphate; dibutyryl 3',5'-cyclic AMP; dibutyryl adenosine 3',5'-cyclic phosphate; dibutyryl adenosine 3',5'-monophosphate; dibutyryl cAMP; dibutyryl cyclic 3',5'-adenylic acid; dibutyryl cyclic AMP; dibutyryl cyclic adenosine 3',5'-monophosphate; dibutyryl-3',5'-AMP; dibutyryladenosine 3',5'-cyclic monophosphate; dibutyryladenosine cyclic monophosphate [PubChem Synonyms]
Exact Mass:	469.1362 (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:	C18H24N5O8P
InChIKey:	CJGYSWNGNKCJSB-YVLZZHOMSA-N
ClassyFire superclass:	Nucleosides, nucleotides, and analogues
ClassyFire class:	Purine nucleotides
ClassyFire subclass:	Cyclic purine nucleotides
ClassyFire direct parent:	3',5'-cyclic purine nucleotides
SMILES:	CCCC(=O)Nc1c2c(ncn1)n(cn2)[C@H]1[C@@H]([C@H]2[C@@H](COP(=O)(O)O2)O1)OC(=O)CCC
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	9687
CHEBI ID:	50095
EPA CompTox DB:	DTXCID00209637

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.