RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0205061
RefMet name	Mycalamide A
Synonyms	PubChem Synonyms
Exact mass	503.273049 (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	C24H41NO10	View other entries in RefMet with this formula
Molecular descriptors
Molfile	139233 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C24H41NO10/c1-12-9-24(31-7,35-14(3)13(12)2)19(28)21(29)25-22-18-17(32-11-33-22)20(30-6)23(4,5)16(34-18)8-15(27)10-26/h13- 20,22,26-28H,1,8-11H2,2-7H3,(H,25,29)/t13-,14-,15+,16-,17+,18+,19-,20-,22+,24-/m1/s1
InChIKey	IJASURGZDJYQGF-GBNRTHSESA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C=C1C[C@@]([C@@H](C(=O)N[C@@H]2[C@@H]3[C@@H]([C@H](C(C)(C)[C@@H](C[C@@H](CO)O)O3)OC)OCO2)O)(OC)O[C@H](C)[C@@H]1C Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Polyketides
Main Class	Linear polyketides
Sub Class	Linear polyketides
Distribution of Mycalamide A 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 Mycalamide A
External Links
Pubchem CID	10345974
ChEBI ID	80857
ChEMBL DB	CHEMBL497451
Spectral data for Mycalamide A 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)