RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0108670
RefMet name	Haplophytine
Systematic name	6-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-2-one
Synonyms	PubChem Synonyms
Exact mass	652.289701 (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	C37H40N4O7	View other entries in RefMet with this formula
Molecular descriptors
Molfile	69132 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C37H40N4O7/c1-38-17-14-34(21-7-5-8-24(42)28(21)41-26(43)10-13-36(38,41)32(34)45)23-19-22-29(31(47-4)30(23)46-3)39(2)25-9- 12-33-11-6-16-40-18-15-35(22,25)37(33,40)48-27(44)20-33/h5,7-9,12,19,25,42H,6,10-11,13-18,20H2,1-4H3/t25-,33-,34-,35-,36+,37+/m1/s 1
InChIKey	SFSFAWRKKRGBKI-ZLEWMSNTSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CN1CC[C@@]2(c3cccc(c3N3C(=O)CC[C@]13C2=O)O)c1cc2c(c(c1OC)OC)N(C)[C@@H]1C=C[C@]34CCCN5CC[C@@]21[C@@]45OC(=O)C3 Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Alkaloids
Main Class	Tryptophan alkaloids
Sub Class	Strychnos alkaloids
Distribution of Haplophytine 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 Haplophytine
External Links
Pubchem CID	442103
ChEBI ID	5619
KEGG ID	C09208
HMDB ID	HMDB0000683
EPA CompTox	DTXCID80964237
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)