RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0186993
RefMet name	Gomphrenin II
Systematic name	(2S)-1-[(2E)-2-[(2S)-2,6-dicarboxy-2,3-dihydro-1H-pyridin-4-ylidene]ethylidene]-5-hydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]tetrahydropyran-2-yl]oxy-indolin-1-ium-2-carboxylate
Synonyms	PubChem Synonyms
Exact mass	696.180273 (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	C33H32N2O15	View other entries in RefMet with this formula
Molecular descriptors
Molfile	204402 (Download molfile/View MW Metabolite Database details)
InChI
InChIKey	DZZRFXSVXQHJLV-DOHUEXTKSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	c1cc(ccc1/C=C\C(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](Oc2cc3c(C[C@@H](C(=O)[O-])/[N+]/3=C\C=C/3\C=C(C(=O)O)N[C@@H](C3)C(=O)O)cc2O)O1)O)O)O)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Alkaloids
Main Class	Tyrosine alkaloids
Sub Class	Betalains
Distribution of Gomphrenin II 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 Gomphrenin II
External Links
Pubchem CID	6325292
ChEBI ID	169789
PhytoHub DB	PHUB001477
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)