RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0201061
RefMet name	Tetranactin
Systematic name	(1R,2S,5R,7S,10S,11R,14S,16S,19R,20S,23R,25R,28S,29R,32R,34R)-5,14,23,32-tetraethyl-2,11,20,29-tetramethyl-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	792.50238 (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	C44H72O12	View other entries in RefMet with this formula
Molecular descriptors
Molfile	98076 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C44H72O12/c1-9-29-21-33-13-17-38(49-33)26(6)42(46)54-31(11-3)23-35-15-19-40(51-35)28(8)44(48)56-32(12-4)24-36-16-20-39(52 -36)27(7)43(47)55-30(10-2)22-34-14-18-37(50-34)25(5)41(45)53-29/h25-40H,9-24H2,1-8H3/t25-,26+,27+,28-,29-,30-,31-,32+,33-,34-,35+, 36+,37+,38-,39-,40+/m1/s1
InChIKey	NKNPHSJWQZXWIX-IHVCJMBDSA-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](CC)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](CC)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 Tetranactin 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 Tetranactin
External Links
Pubchem CID	139589207
ChEBI ID	9497
EPA CompTox	DTXCID60210668
NPAtlas DB	NPA021202
Spectral data for Tetranactin standards
NP-MRD ID(NMR)	View NMR spectra
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)