RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0161250
RefMet name	Premithramycin A3'
Systematic name	(1S,4aR,12aS)-3-acetyl-4a-[(2S,4R,5R,6R)-4-[(2S,4R,5S,6R)-4-[(2S,4S,5R,6R)-4,5-dihydroxy-4,6-dimethyl-tetrahydropyran-2-yl]oxy-5-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-5-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-4,6,7,9-tetrahydroxy-1-methoxy-12,12a-dihydro-1H-tetracene-2,5-dione
Synonyms	PubChem Synonyms
Exact mass	818.299720 (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	C40H50O18	View other entries in RefMet with this formula
Molecular descriptors
Molfile	69877 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C40H50O18/c1-14(41)28-34(47)35(52-6)21-9-19-7-18-8-20(42)10-22(43)29(18)33(46)30(19)38(50)40(21,37(28)49)58-26-12-24(32(4 5)16(3)54-26)56-25-11-23(31(44)15(2)53-25)57-27-13-39(5,51)36(48)17(4)55-27/h7-8,10,15-17,21,23-27,31-32,35-36,42-46,48-49,51H,9,1 1-13H2,1-6H3/t15-,16-,17-,21+,23-,24-,25+,26+,27+,31+,32-,35+,36-,39+,40-/m1/s1
InChIKey	AASZIVFAOBUOTM-QGYAIUEGSA-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[C@H]1C[C@H]([C@@H]([C@@H](C)O1)O)O[C@H]1C[C@H]([C@H]([C@@H](C)O1)O)O[C@H]1C[C@@](C)([C@@H]([C@@H](C)O1)O)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 Premithramycin A3' 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 Premithramycin A3'
External Links
Pubchem CID	443798
ChEBI ID	32049
KEGG ID	C12386
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)