RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0049397
RefMet name	Premithramycinone
Systematic name	(1S,4aR,12aS)-3-acetyl-4,4a,6,7,9-pentahydroxy-1-methoxy-12,12a-dihydro-1H-tetracene-2,5-dione
Synonyms	PubChem Synonyms
Exact mass	414.095085 (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	C21H18O9	View other entries in RefMet with this formula
Molecular descriptors
Molfile	69874 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C21H18O9/c1-7(22)13-17(26)18(30-2)11-5-9-3-8-4-10(23)6-12(24)14(8)16(25)15(9)20(28)21(11,29)19(13)27/h3-4,6,11,18,23-25,2 7,29H,5H2,1-2H3/t11-,18-,21+/m0/s1
InChIKey	KIDUWMLDPAHEJH-NKTYFGPESA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CC(=O)C1=C([C@@]2([C@@H](Cc3cc4cc(cc(c4c(c3C2=O)O)O)O)[C@@H](C1=O)OC)O)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Benzenoids
Main Class	Naphthalenes
Sub Class	Naphthols
Distribution of Premithramycinone 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 Premithramycinone
External Links
Pubchem CID	443795
ChEBI ID	32051
KEGG ID	C12383
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)