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but-2-enoyl-CoA

PropertiesImage
MNX_IDMNXM1363935 Image of MNXM1363935
referencechebi:36926
formulaC25H40N7O17P3S
global charge0
mol weight835.616
InChIKeyKFWWCMJSYSSPSK-CITAKDKDSA-N
InChIInChI=1S/C25H40N7O17P3S/c1-4-5-16(34)53-9-8-27-15(33)6-7-28-23(37)20(36)25(2,3)11-46-52(43,44)49-51(41,42)45-10-14-19(48-50(38,39)40)18(35)24(47-14)32-13-31-17-21(26)29-12-30-22(17)32/h4-5,12-14,18-20,24,35-36H,6-11H2,1-3H3,(H,27,33)(H,28,37)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/t14-,18-,19-,20+,24-/m1/s1
SMILESCC=CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(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
MNX internals
InChI (mnx)InChI=1/C25H40N7O17P3S/c1-4-5-16(34)53-9-8-27-15(33)6-7-28-23(37)20(36)25(2,3)11-46-52(43,44)49-51(41,42)45-10-14-19(48-50(38,39)40)18(35)24(47-14)32-13-31-17-21(26)29-12-30-22(17)32/h4-5,12-14,18-20,24,35-36H,6-11H2,1-3H3,(H,27,33)(H,28,37)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/b5-4?/t14-,18-,19-,20+,24-/m1/s1 Image of MNXM1363935
SMILES (mnx)[CH3:1][CH:4]=[CH:5][C:16](=[O:34])[S:53][CH2:9][CH2:8][N:27]=[C:15]([CH2:6][CH2:7][N:28]=[C:23]([C@@H:20]([C:25]([CH3:2])([CH3:3])[CH2:11][O:46][P:52]([OH:43])(=[O:44])[O:49][P:51]([OH:41])(=[O:42])[O:45][CH2:10][C@@H:14]1[C@@H:19]([O:48][P:50]([OH:38])([OH:39])=[O:40])[C@@H:18]([OH:35])[C@H:24]([N:32]2[CH:13]=[N:31][C:17]3=[C:21]([NH2:26])[N:29]=[CH:12][N:30]=[C:22]32)[O:47]1)[OH:36])[OH:37])[OH:33]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)19
in models (compartimentalized) 0
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:36926
chebi:36926
KFWWCMJSYSSPSK-CITAKDKDSA-N 		but-2-enoyl-CoA
2-Butenoyl-CoA
3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(but-2-enoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}
But-2-enoyl-CoA
Crotonyl-CoA
S-But-2-enoylcoenzyme A
trans-But-2-enoyl-CoA

sabiork.compound:2174
sabiorkM:2174
KFWWCMJSYSSPSK-CITAKDKDSA-N 		Crotonoyl-CoA
(2E)-Butenoyl-CoA
2-Butenoyl-CoA
But-2-enoyl-CoA
Crotonyl-CoA
trans-But-2-enoyl-CoA

SLM:000389949
slm:000389949
KFWWCMJSYSSPSK-CITAKDKDSA-J 		but-2-enoyl-CoA

CHEBI:58669
chebi:58669
KFWWCMJSYSSPSK-CITAKDKDSA-J 		but-2-enoyl-CoA
3'-phosphonatoadenosine 5'-{3-[(3R)-4-{[3-({2-[(but-2-enoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}
but-2-enoyl-CoA(4-)

chebi:11531
chebi:13921 		secondary/obsolete/fantasy identifier