MetaNetX
Automated Model Construction and Genome Annotation for Large-Scale Metabolic Networks

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firefly D-luciferin

	Properties	Image
MNX_ID	MNXM3700
reference	chebi:58038
formula	C₁₁H₇N₂O₃S₂
global charge	-1
mol weight	279.322
InChIKey	BJGNCJDXODQBOB-SSDOTTSWSA-M
InChI	InChI=1S/C11H8N2O3S2/c14-5-1-2-6-8(3-5)18-10(12-6)9-13-7(4-17-9)11(15)16/h1-3,7,14H,4H2,(H,15,16)/p-1/t7-/m1/s1
SMILES	O=C([O-])[C@H]1CSC(C2=NC3=CC=C(O)C=C3S2)=N1

MNX internals

InChI (mnx)	InChI=1/C11H8N2O3S2/c14-5-1-2-6-8(3-5)18-10(12-6)9-13-7(4-17-9)11(15)16/h1-3,7,14H,4H2,(H,15,16)/t7-/m1/s1
SMILES (mnx)	[CH:1]1=[CH:2][C:6]2=[C:8]([CH:3]=[C:5]1[OH:14])[S:18][C:10]([C:9]1=[N:13][C@@H:7]([C:11](=[O:15])[OH:16])[CH2:4][S:17]1)=[N:12]2

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	7
in models (compartimentalized)	0

Similar chemical compounds in external resources
Identifier	Description
CHEBI:58038 chebi:58038 BJGNCJDXODQBOB-SSDOTTSWSA-M	firefly D-luciferin (4S)-2-(6-hydroxy-1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylate Photinus luciferin anion Photinus luciferin carboxylate Photinus luciferin(1-)
metacyc.compound:PHOTINUS-LUCIFERIN metacycM:PHOTINUS-LUCIFERIN BJGNCJDXODQBOB-SSDOTTSWSA-M	D-firefly luciferin (4S)-2-(6-hydroxy-1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylate (S)-2-(6'-hydroxy-2'-benzothiazolyl)-2-thiazoline-4-carboxylate D-2-(4-hydroxybenzothiazol-2-yl)-2-thiazoline acid D-photinus luciferin
seed.compound:cpd01776 seedM:cpd01776 BJGNCJDXODQBOB-SSDOTTSWSA-M	Photinus luciferin (4S)-2-(6-hydroxy-1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylate (S)-2-(6'-hydroxy-2'-benzothiazolyl)-2-thiazoline-4-carboxylate (S)-4,5-Dihydro-2-(6-hydroxy-1,3-benzothiazol-2-yl)thiazole-4- carboxylic acid (S)-4,5-Dihydro-2-(6-hydroxy-1,3-benzothiazol-2-yl)thiazole-4-carboxylic acid (S)-4,5-Dihydro-2-(6-hydroxy-2-benzothiazolyl)-4-thiazolecarboxylic acid D-2-(4-hydroxybenzothiazol-2-yl)-2-thiazoline acid D-firefly luciferin D-photinus luciferin Firefly luciferin photinus luciferin
CHEBI:17165 chebi:17165 BJGNCJDXODQBOB-SSDOTTSWSA-N	Photinus luciferin (4S)-2-(6-hydroxy-1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid (S)-4,5-Dihydro-2-(6-hydroxy-1,3-benzothiazol-2-yl)thiazole-4-carboxylic acid (S)-4,5-Dihydro-2-(6-hydroxy-2-benzothiazolyl)-4-thiazolecarboxylic acid (S)-4,5-dihydro-2-(6-hydroxy-2-benzothiazolyl)-4-thiazolecarboxylic acid (S)-4,5-dihydro-2-(6-hydroxybenzothiazol-2-yl)thiazole-4-carboxylic acid Firefly luciferin firefly luciferin
kegg.compound:C02740 keggC:C02740 BJGNCJDXODQBOB-SSDOTTSWSA-N	Photinus luciferin (S)-4,5-Dihydro-2-(6-hydroxy-1,3-benzothiazol-2-yl)thiazole-4-carboxylic acid (S)-4,5-Dihydro-2-(6-hydroxy-2-benzothiazolyl)-4-thiazolecarboxylic acid D-Firefly luciferin Firefly luciferin
chebi:12731 chebi:22004 chebi:8172 keggC:M_C02740 seedM:M_cpd01776	secondary/obsolete/fantasy identifier