RefMet Compound Details

MW structure	69879 (View MW Metabolite Database details)
RefMet name	Premithramycin B
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-9-[(2S,4R,5R,6R)-4-[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-5-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-4,6,7-trihydroxy-1-methoxy-8-methyl-12,12a-dihydro-1H-tetracene-2,5-dione
SMILES	Cc1c(cc2cc3C[C@H]4[C@@H](C(=O)C(=C([C@]4(C(=O)c3c(c2c1O)O)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)C(=O)C)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   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass	1092.441360 (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	C53H72O24	View other entries in RefMet with this formula
InChI	InChI=1S/C53H72O24/c1-18-29(73-34-14-30(43(58)21(4)69-34)74-33-13-28(55)42(57)20(3)68-33)12-26-10-25-11-27-48(67-9)47(62)38(19(2)5 4)50(64)53(27,51(65)40(25)46(61)39(26)41(18)56)77-36-16-32(45(60)23(6)71-36)75-35-15-31(44(59)22(5)70-35)76-37-17-52(8,66)49(63)24 (7)72-37/h10,12,20-24,27-28,30-37,42-45,48-49,55-61,63-64,66H,11,13-17H2,1-9H3/t20-,21-,22-,23-,24-,27+,28-,30-,31-,32-,33+,34+,35 +,36+,37+,42-,43-,44+,45-,48+,49-,52+,53-/m1/s1
InChIKey	OHPUYFQRCCBDGL-OFWAWROCSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Benzenoids
Main Class	Naphthalenes
Sub Class	Naphthols
Pubchem CID	443800
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)