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dinoflagellate luciferin

MNXM4576 is deprecated and here replaced by MNXM1371759
!!! Alternative mappings exist !!!
PropertiesImage
MNX_IDMNXM1371759 Image of MNXM1371759
referencechebi:61796
formulaC33H39N4O6
global charge-1
mol weight587.697
InChIKeyQUHVVVWAQMRCSJ-IXXPHHLHSA-M
InChIInChI=1S/C33H40N4O6/c1-7-18-14(3)22(12-25-19(8-2)16(5)32(41)36-25)34-24(18)13-23-17(6)28-26(38)11-21(31(28)35-23)30-20(9-10-27(39)40)15(4)29(37-30)33(42)43/h8,15,20,25,29,34-35,37H,2,7,9-13H2,1,3-6H3,(H,36,41)(H,39,40)(H,42,43)/p-1/b30-21-/t15-,20-,25?,29-/m0/s1
SMILESC=CC1=C(C)C(=O)NC1CC1=C(C)C(CC)=C(CC2=C(C)C3=C(N2)/C(=C2\[NH2+][C@H](C(=O)[O-])[C@@H](C)[C@@H]2CCC(=O)[O-])CC3=O)N1
MNX internals
InChI (mnx)InChI=1/C33H40N4O6/c1-7-18-14(3)22(12-25-19(8-2)16(5)32(41)36-25)34-24(18)13-23-17(6)28-26(38)11-21(31(28)35-23)30-20(9-10-27(39)40)15(4)29(37-30)33(42)43/h8,15,20,25,29,34-35,37H,2,7,9-13H2,1,3-6H3,(H,36,41)(H,39,40)(H,42,43)/b30-21-/t15-,20-,25?,29-/m0/s1 Image of MNXM1371759
SMILES (mnx)[CH3:1][CH2:7][C:18]1=[C:24]([CH2:13][C:23]2=[C:17]([CH3:6])[C:28]3=[C:31](/[C:21](=[C:30]4/[C@@H:20]([CH2:9][CH2:10][C:27](=[O:39])[OH:40])[C@H:15]([CH3:4])[C@@H:29]([C:33](=[O:42])[OH:43])[NH:37]4)[CH2:11][C:26]3=[O:38])[NH:35]2)[NH:34][C:22]([CH2:12][CH:25]2[C:19]([CH:8]=[CH2:2])=[C:16]([CH3:5])[C:32]([OH:41])=[N:36]2)=[C:14]1[CH3:3]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)3
in models (compartimentalized) 0
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:61796
chebi:61796
QUHVVVWAQMRCSJ-IXXPHHLHSA-M 		dinoflagellate luciferin
(2S,3S,4S,5Z)-4-(2-carboxylatoethyl)-5-[2-({5-[(3-ethenyl-4-methyl-5-oxo-2,5-dihydro-1H-pyrrol-2-yl)methyl]-3-ethyl-4-methyl-1H-pyrrol-2-yl}methyl)-3-methyl-4-oxo-4,5-dihydrocyclopenta[b]pyrrol-6(1H)-ylidene]-3-methylpyrrolidinium-2-carboxylate
dinoflagellate luciferin(1-)

kegg.compound:C19704
keggC:C19704
QUHVVVWAQMRCSJ-IXXPHHLHSA-N 		Dinoflagellate luciferin

seed.compound:cpd20952
seedM:cpd20952
QUHVVVWAQMRCSJ-IXXPHHLHSA-L 		Dinoflagellate luciferin
dinoflagellate luciferin
reduced dinoflagellate luciferin

CHEBI:61706
chebi:61706
QUHVVVWAQMRCSJ-IXXPHHLHSA-L 		dinoflagellate luciferin(2-)
(1S,2S,3S)-1-carboxylato-3-(2-carboxylatoethyl)-12-ethyl-2,8,13,18-tetramethyl-17-vinyl-1,2,3,21-tetrahydro-5,7-ethanobilene-a-19(16H),5(2)-dione
(2S,3S,4S,5Z)-4-(2-carboxylatoethyl)-5-[2-({5-[(3-ethenyl-4-methyl-5-oxo-2,5-dihydro-1H-pyrrol-2-yl)methyl]-3-ethyl-4-methyl-1H-pyrrol-2-yl}methyl)-3-methyl-4-oxo-4,5-dihydrocyclopenta[b]pyrrol-6(1H)-ylidene]-3-methyl-L-prolinate
(2S,3S,4S,5Z)-4-(2-carboxylatoethyl)-5-[2-({5-[(3-ethenyl-4-methyl-5-oxo-2,5-dihydro-1H-pyrrol-2-yl)methyl]-3-ethyl-4-methyl-1H-pyrrol-2-yl}methyl)-3-methyl-4-oxo-4,5-dihydrocyclopenta[b]pyrrol-6(1H)-ylidene]-3-methylpyrrolidine-2-carboxylate

CHEBI:61702
chebi:61702
QUHVVVWAQMRCSJ-IXXPHHLHSA-N 		dinoflagellate luciferin
(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(2)-dione
(3S,4S,5Z)-4-(2-carboxyethyl)-5-[2-({5-[(3-ethenyl-4-methyl-5-oxo-2,5-dihydro-1H-pyrrol-2-yl)methyl]-3-ethyl-4-methyl-1H-pyrrol-2-yl}methyl)-3-methyl-4-oxo-4,5-dihydrocyclopenta[b]pyrrol-6(1H)-ylidene]-3-methyl-L-proline

keggC:M_C19704
seedM:M_cpd20952 		secondary/obsolete/fantasy identifier