RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0108887
RefMet name	Pradimicinone II
Systematic name	2-[[(5S,6S)-1,5,6,7,9,14-hexahydroxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]propanoic acid
Synonyms	PubChem Synonyms
Exact mass	565.122025 (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+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M.CH3]+ [M+Ag]+ [M+H+CH3OH]+ [M+H+CH3CN]+ [M+H+2CH3CN]+ [M+Na+CH3CN]+ [M.NaFormate+H]+ [M.NH4Formate+H]+ [M.TMSi]+ [M.tBuDMSi]+ [M+H-Hexose]+ [M+H-EtnP]+ [M+H-SerP]+ [M-H]- [M-H-H2O]- [M-CH3]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+Na-2H]- [M+K-2H]- [M.Formate]- [M.NaFormate-H]- [M.NH4Formate-H]- [M.F]- [M-H-Ser]- [M.HF2]- M(neutral)    View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
Formula	C28H23NO12	View other entries in RefMet with this formula
Molecular descriptors
Molfile	68797 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C28H23NO12/c1-7-4-10-15(22(33)13(7)27(38)29-8(2)28(39)40)16-17(26(37)21(10)32)25(36)19-18(24(16)35)20(31)11-5-9(41-3)6-12 (30)14(11)23(19)34/h4-6,8,21,26,30,32-33,35-37H,1-3H3,(H,29,38)(H,39,40)/t8?,21-,26-/m0/s1
InChIKey	SBIJXMUETDVEQB-CJERNAKNSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	Cc1cc2c(c3c(c(c4c(C(=O)c5cc(cc(c5C4=O)O)OC)c3O)O)[C@@H]([C@H]2O)O)c(c1C(=O)NC(C)C(=O)O)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Benzenoids
Main Class	Naphthacenes
Sub Class	Tetracenequinones
Distribution of Pradimicinone II in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Platform	Platform (MS/NMR) used for detection
Chromatography	Chromatography methods used for detection
Studies	NMDR Studies reporting Pradimicinone II
External Links
Pubchem CID	441174
ChEBI ID	8353
KEGG ID	C06780
NPAtlas DB	NP021265
Spectral data for Pradimicinone II standards
NP-MRD ID(NMR)	View NMR spectra
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)