RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0118496
RefMet name	Anopterine
Systematic name	3-oxo-3-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[7-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]tetrahydropyran-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromenylium-5-yl]oxy-tetrahydropyran-2-yl]methoxy]propanoic acid
Synonyms	PubChem Synonyms
Exact mass	541.303953 (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	C31H43NO7	View other entries in RefMet with this formula
Molecular descriptors
Molfile	70190 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C31H43NO7/c1-8-15(3)26(35)38-22-20-17(5)10-29-13-19(34)31(37)28(6)11-18(33)12-30(31,25(21(20)29)32(7)14-28)24(29)23(22)39 -27(36)16(4)9-2/h8-9,18-25,33-34,37H,5,10-14H2,1-4,6-7H3/b15-8+,16-9+/t18-,19-,20?,21?,22+,23+,24?,25?,28-,29-,30-,31-/m0/s1
InChIKey	PISLVTVZMHAKFK-CCBWNNCCSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C/C=C(\C)/C(=O)O[C@@H]1C2C(=C)C[C@]34C[C@@H]([C@@]5([C@@]6(C)C[C@@H](C[C@]5(C4[C@@H]1OC(=O)/C(=C/C)/C)C(C23)N(C)C6)O)O)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Prenol Lipids
Main Class	Isoprenoids
Sub Class	C20 isoprenoids
Distribution of Anopterine 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 Anopterine
External Links
Pubchem CID	118701499
ChEBI ID	2746
KEGG ID	C08658
EPA CompTox	DTXCID401070325
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)