RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0109651
RefMet name	Oxidized dinoflagellate luciferin
Systematic name	(1S,2S,3S)-1-carboxy-3-(2-carboxyethyl)-12-ethyl-2,8,13,18-tetramethyl-17-vinyl-1,2,3,21-tetrahydro-5,7-ethanobilene-a-19(16H),5(1),5(2)-trione
Synonyms	PubChem Synonyms
Exact mass	602.274051 (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	C33H38N4O7	View other entries in RefMet with this formula
Molecular descriptors
Molfile	61787 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C33H38N4O7/c1-7-17-13(3)20(11-23-18(8-2)15(5)32(42)36-23)34-22(17)12-21-16(6)25-29(35-21)26(31(41)30(25)40)28-19(9-10-24( 38)39)14(4)27(37-28)33(43)44/h8,14,19,23,27,34-35,37H,2,7,9-12H2,1,3-6H3,(H,36,42)(H,38,39)(H,43,44)/b28-26+/t14-,19-,23?,27-/m0/s 1
InChIKey	RHKAAOSSVJEZNU-LHYWXDRZSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CCc1c(C)c(CC2C(=C(C)C(=O)N2)C=C)[nH]c1Cc1c(C)c2c(/c(=C\3/[C@@H](CCC(=O)O)[C@H](C)[C@@H](C(=O)O)N3)/c(=O)c2=O)[nH]1 Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Organoheterocyclic compounds
Main Class	Tetrapyrroles
Sub Class	Tetrapyrroles
Distribution of Oxidized dinoflagellate luciferin 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 Oxidized dinoflagellate luciferin
External Links
Pubchem CID	51351713
ChEBI ID	61707
KEGG ID	C19705
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)