Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	38057
Common Name:	N1,N12-Diacetylspermine
Systematic Name:	N-[3-({4-[(3-acetamidopropyl)amino]butyl}amino)propyl]acetamide
RefMet Name:	N1,N12-Diacetylspermine
Synonyms:	[PubChem Synonyms]
Exact Mass:	286.2369 (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:	C14H30N4O2
InChIKey:	NPDTUDWGJMBVEP-UHFFFAOYSA-N
ClassyFire superclass:	Organic acids and derivatives
ClassyFire class:	Carboxylic acids and derivatives
ClassyFire subclass:	Carboxylic acid derivatives
ClassyFire direct parent:	Acetamides
SMILES:	CC(=O)NCCCNCCCCNCCCNC(=O)C
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	132680
CHEBI ID:	28101
HMDB ID:	HMDB0002172
KEGG ID:	C03413
Chemspider ID:	117134
METLIN ID:	6525
MetaCyc ID:	CPD-11268
EPA CompTox DB:	DTXCID90227643
Plant Metabolite Hub(Pmhub):	MS000017927

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.