RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0061035
RefMet name	Porphyrin
Systematic name	porphyrin
Synonyms	PubChem Synonyms
Exact mass	310.121846 (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	C20H14N4	View other entries in RefMet with this formula
Molecular descriptors
Molfile	53371 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C20H14N4/c1-2-14-10-16-5-6-18(23-16)12-20-8-7-19(24-20)11-17-4-3-15(22-17)9-13(1)21-14/h1-12,21,24H/b13-9-,14-10-,15-9-,1 6-10-,17-11-,18-12-,19-11-,20-12-
InChIKey	RKCAIXNGYQCCAL-CEVVSZFKSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	c1cc2/C=C\3/C=CC(=N3)/C=c\3/cc/c(=C/C4=N/C(=C\c1[nH]2)/C=C4)/[nH]3 Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Organoheterocyclic compounds
Main Class	Porphyrins
Sub Class	Porphyrins
Distribution of Porphyrin 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 Porphyrin
External Links
Pubchem CID	66868
ChEBI ID	8337
KEGG ID	C05113
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)