RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0200717
RefMet name	Dinactin
Systematic name	(1R,2R,5R,7R,10S,11S,14S,16S,19R,20R,23R,25R,28S,29S,32S,34S)-5,23-diethyl-2,11,14,20,29,32-hexamethyl-4,13,22,31,37,38,39,40-octaoxapentacyclo[32.2.1.17,10.116,19.125,28]tetracontane-3,12,21,30-tetrone
Synonyms	PubChem Synonyms
Exact mass	764.47108 (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	C42H68O12	View other entries in RefMet with this formula
Molecular descriptors
Molfile	101037 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C42H68O12/c1-9-29-21-33-13-17-35(51-33)25(5)39(43)47-24(4)20-32-12-16-38(50-32)28(8)42(46)54-30(10-2)22-34-14-18-36(52-34 )26(6)40(44)48-23(3)19-31-11-15-37(49-31)27(7)41(45)53-29/h23-38H,9-22H2,1-8H3/t23-,24-,25-,26-,27+,28+,29+,30+,31-,32-,33+,34+,35 -,36-,37+,38+/m0/s1
InChIKey	ZBDGIMZKOJALMU-HXUSMMTHSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CC[C@@H]1C[C@H]2CC[C@@H]([C@H](C)C(=O)O[C@@H](C)C[C@@H]3CC[C@H]([C@@H](C)C(=O)O[C@H](CC)C[C@H]4CC[C@@H]([C@H](C)C(=O)O[C@@H](C)C[C@@H]5CC[C@H]([C@@H](C)C(=O)O1)O5)O4)O3)O2 Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Polyketides
Main Class	Macrolides
Sub Class	Macrolides
Distribution of Dinactin 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 Dinactin
External Links
Pubchem CID	6916048
ChEBI ID	182064
NPAtlas DB	NPA018232
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)