Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	42692
Common Name:	Mitomycin
Systematic Name:	[(4S,6S,7R,8S)-11-amino-7-methoxy-12-methyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.0^{2,7}.0^{4,6}]trideca-1(9),11-dien-8-yl]methyl carbamate
RefMet Name:	Mitomycin
Synonyms:	[PubChem Synonyms]
Exact Mass:	334.1277 (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:	C15H18N4O5
InChIKey:	NWIBSHFKIJFRCO-WUDYKRTCSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Indoles and derivatives [C0000211]
ClassyFire subclass:	Indolequinones [C0000390]
ClassyFire direct parent:	Mitomycins [C0000391]
Massbank MS spectra:	View MS spectra
SMILES:	CC1=C(C(=O)C2=C(C1=O)N1C[C@H]3[C@@H]([C@@]1([C@@H]2COC(=O)N)OC)N3)N
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5746
CHEBI ID:	27504
HMDB ID:	HMDB0014450
KEGG ID:	C06681
Chemspider ID:	5544
Natural Products Atlas ID:	NP020531
Plant Metabolite Hub(Pmhub):	MS000012885

Calculated physicochemical properties (?):

Heavy Atoms:	24
Rings:	4
Aromatic Rings:	0
Rotatable Bonds:	4
van der Waals Molecular volume:	293.37 Å3 molecule-1
Toplogical Polar Sufrace Area:	146.89 Å2 molecule-1
Hydrogen Bond Donors:	3
Hydrogen Bond Acceptors:	6
logP:	-0.22
Molar Refractivity:	82.63
Fraction sp3 Carbons:	0.53
sp3 Carbons:	8

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