RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0012457
RefMet name	Proansamitocin
Systematic name	(3E,5E,7R,10S,11S,12E,14S)-10,14,20-trihydroxy-7-methoxy-3,11,13-trimethyl-17-azabicyclo[16.3.1]docosa-1(22),3,5,12,18,20-hexaene-8,16-dione
Synonyms	PubChem Synonyms
Exact mass	443.230788 (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	C25H33NO6	View other entries in RefMet with this formula
Molecular descriptors
Molfile	70527 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C25H33NO6/c1-15-6-5-7-24(32-4)23(30)13-21(28)16(2)9-17(3)22(29)14-25(31)26-19-10-18(8-15)11-20(27)12-19/h5-7,9-12,16,21-2 2,24,27-29H,8,13-14H2,1-4H3,(H,26,31)/b7-5+,15-6+,17-9+/t16-,21-,22-,24+/m0/s1
InChIKey	YGIOUPVSUFMGBC-DTHPZREMSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C/C/1=C\C=C\[C@H](C(=O)C[C@@H]([C@@H](C)/C=C(\C)/[C@H](CC(=O)Nc2cc(C1)cc(c2)O)O)O)OC Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Polyketides
Main Class	Macrolides
Sub Class	Macrolactams
Distribution of Proansamitocin 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 Proansamitocin
External Links
Pubchem CID	5282092
ChEBI ID	32054
KEGG ID	C12177
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)