RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0204967
RefMet name	Malyngamide H
Synonyms	PubChem Synonyms
Exact mass	431.303559 (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	C26H41NO4	View other entries in RefMet with this formula
Molecular descriptors
Molfile	100605 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C26H41NO4/c1-5-6-7-8-10-13-22(30-4)14-11-9-12-15-24(28)27-19-18-21(3)26-23(31-26)17-16-20(2)25(26)29/h9,11,16,22-23H,3,5- 8,10,12-15,17-19H2,1-2,4H3,(H,27,28)/b11-9+/t22-,23+,26+/m0/s1
InChIKey	MNBBBIJBVPWYSD-AIIVTHQSSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CCCCCCC[C@@H](C/C=C/CCC(=O)NCCC(=C)[C@@]12[C@@H](CC=C(C)C1=O)O2)OC Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Organic acids
Main Class	Amino acids and peptides
Sub Class	Lipopeptides
Distribution of Malyngamide H 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 Malyngamide H
External Links
Pubchem CID	10025771
ChEBI ID	188044
NPAtlas DB	NPA018665
Spectral data for Malyngamide H 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)