RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0129946
RefMet name	Adouetine X
Systematic name	(2S)-2-(dimethylamino)-N-[(2Z,6S,9S,10S)-10-isopropyl-6-[(1S)-1-methylpropyl]-5,8-dioxo-11-oxa-4,7-diazabicyclo[10.2.2]hexadeca-1(14),2,12,15-tetraen-9-yl]-4-methyl-pentanamide
Synonyms	PubChem Synonyms
Exact mass	500.336256 (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	C28H44N4O4	View other entries in RefMet with this formula
Molecular descriptors
Molfile	70335 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C28H44N4O4/c1-9-19(6)23-27(34)29-15-14-20-10-12-21(13-11-20)36-25(18(4)5)24(28(35)30-23)31-26(33)22(32(7)8)16-17(2)3/h10- 15,17-19,22-25H,9,16H2,1-8H3,(H,29,34)(H,30,35)(H,31,33)/b15-14-/t19-,22-,23-,24-,25-/m0/s1
InChIKey	OMVRKRVDDRUXPW-RJJCKBEYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CC[C@H](C)[C@H]1C(=O)N/C=C\c2ccc(cc2)O[C@@H](C(C)C)[C@@H](C(=O)N1)NC(=O)[C@H](CC(C)C)N(C)C Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Organic acids
Main Class	Amino acids and peptides
Sub Class	Amino acids
Distribution of Adouetine X in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Studies	NMDR Studies reporting Adouetine X
External Links
Pubchem CID	5281577
ChEBI ID	2492
KEGG ID	C09993
HMDB ID	HMDB0034216
EPA CompTox	DTXCID001321366
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)