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(E)-3-(indol-3-yl)acryloyl-CoA

PropertiesImage
MNX_IDMNXM1100382 Image of MNXM1100382
referencechebi:143009
formulaC32H39N8O17P3S
global charge-4
mol weight932.692
InChIKeyLQFMEOXXQRDBPP-BTOWARJYSA-J
InChIInChI=1S/C32H43N8O17P3S/c1-32(2,27(44)30(45)35-10-9-22(41)34-11-12-61-23(42)8-7-18-13-36-20-6-4-3-5-19(18)20)15-54-60(51,52)57-59(49,50)53-14-21-26(56-58(46,47)48)25(43)31(55-21)40-17-39-24-28(33)37-16-38-29(24)40/h3-8,13,16-17,21,25-27,31,36,43-44H,9-12,14-15H2,1-2H3,(H,34,41)(H,35,45)(H,49,50)(H,51,52)(H2,33,37,38)(H2,46,47,48)/p-4/b8-7+/t21-,25-,26-,27+,31-/m1/s1
SMILESCC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](N2C=NC3=C2N=CN=C3N)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)/C=C/C1=CNC2=C1C=CC=C2
MNX internals
InChI (mnx)InChI=1/C32H43N8O17P3S/c1-32(2,27(44)30(45)35-10-9-22(41)34-11-12-61-23(42)8-7-18-13-36-20-6-4-3-5-19(18)20)15-54-60(51,52)57-59(49,50)53-14-21-26(56-58(46,47)48)25(43)31(55-21)40-17-39-24-28(33)37-16-38-29(24)40/h3-8,13,16-17,21,25-27,31,36,43-44H,9-12,14-15H2,1-2H3,(H,34,41)(H,35,45)(H,49,50)(H,51,52)(H2,33,37,38)(H2,46,47,48)/b8-7+/t21-,25-,26-,27+,31-/m1/s1 Image of MNXM1100382
SMILES (mnx)[CH3:1][C:32]([CH3:2])([CH2:15][O:54][P:60]([OH:51])(=[O:52])[O:57][P:59]([OH:49])(=[O:50])[O:53][CH2:14][C@@H:21]1[C@@H:26]([O:56][P:58]([OH:46])([OH:47])=[O:48])[C@@H:25]([OH:43])[C@H:31]([N:40]2[CH:17]=[N:39][C:24]3=[C:28]([NH2:33])[N:37]=[CH:16][N:38]=[C:29]32)[O:55]1)[C@H:27]([C:30](=[N:35][CH2:10][CH2:9][C:22](=[N:34][CH2:11][CH2:12][S:61][C:23](/[CH:8]=[CH:7]/[C:18]1=[CH:13][NH:36][C:20]2=[CH:6][CH:4]=[CH:3][CH:5]=[C:19]12)=[O:42])[OH:41])[OH:45])[OH:44]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)4
in models (compartimentalized) 0
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:143009
chebi:143009
LQFMEOXXQRDBPP-BTOWARJYSA-J 		(E)-3-(indol-3-yl)acryloyl-CoA
(E)-3-(indol-3-yl)acryloyl-CoA(4-)

kegg.compound:C22207
keggC:C22207
LQFMEOXXQRDBPP-BTOWARJYSA-N 		3-(Indol-3-yl)acryloyl-CoA

metacyc.compound:CPD-21497
metacycM:CPD-21497
seed.compound:cpd31402
seedM:cpd31402
LQFMEOXXQRDBPP-BTOWARJYSA-J 		3-(indol-3-yl)acryloyl-CoA
hmdb:HMDB0242103
LQFMEOXXQRDBPP-BTOWARJYSA-N 		3-Indoleacryloyl-CoA
(2R)-4-({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-N-{2-[(2-{[(2E)-3-(1H-indol-3-yl)prop-2-enoyl]sulfanyl}ethyl)-C-hydroxycarbonimidoyl]ethyl}-3,3-dimethylbutanimidic acid
(2R)-4-[({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-2-hydroxy-N-{2-[(2-{[(2E)-3-(1H-indol-3-yl)prop-2-enoyl]sulfanyl}ethyl)-C-hydroxycarbonimidoyl]ethyl}-3,3-dimethylbutanimidic acid
3-Indoleacryloyl-coenzyme A
coenzyme A, 3-Indoleacryloyl
trans-3-Indoleacryloyl-coenzyme A

sabiork.compound:20759
sabiorkM:20759
LQFMEOXXQRDBPP-BTOWARJYSA-N 		Indoleacryloyl-CoA
S-[3-(1H-Indole-3-yl)acryloyl]coenzyme A

keggC:M_C22207
seedM:M_cpd31402 		secondary/obsolete/fantasy identifier