Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	54448
Common Name:	Kinamycin D
Systematic Name:	(1R,2R,3R,4S)-11-diazo-2,4,9-trihydroxy-2-methyl-5,10-dioxo-2,3,4,5,10,11-hexahydro-1H-benzo[b]fluorene-1,3-diyl diacetate
RefMet Name:	Kinamycin D
Synonyms:	Kinamycin D [PubChem Synonyms]
Exact Mass:	454.1012 (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:	C22H18N2O9
InChIKey:	KPVVXTRWIKTJBS-DXBBTUNJSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Naphthalenes [C0000023]
ClassyFire subclass:	Naphthols and derivatives [C0002441]
ClassyFire direct parent:	Naphthols and derivatives [C0002441]
NP-MRD NMR spectra:	View NMR spectra
SMILES:	CC(=O)O[C@@H]1c2c(c3=c(c2=[N+]=[N-])c(=O)c2c(cccc2O)c3=O)[C@@H]([C@H]([C@]1(C)O)OC(=O)C)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	135440049
CHEBI ID:	31751
KEGG ID:	C12394
NP-MRD ID(NMR):	NP0021447
Plant Metabolite Hub(Pmhub):	MS000023055

Calculated physicochemical properties (?):

Heavy Atoms:	33
Rings:	4
Aromatic Rings:	1
Rotatable Bonds:	4
van der Waals Molecular volume:	400.89 Å3 molecule-1
Toplogical Polar Sufrace Area:	183.83 Å2 molecule-1
Hydrogen Bond Donors:	3
Hydrogen Bond Acceptors:	11
logP:	1.18
Molar Refractivity:	109.23
Fraction sp3 Carbons:	0.32
sp3 Carbons:	7

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