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2-methylbut-2-enoyl-coenzyme A

PropertiesImage
MNX_IDMNXM1364001 Image of MNXM1364001
referencechebi:11614
formulaC26H42N7O17P3S
global charge0
mol weight849.643
InChIKeyPMWATMXOQQZNBX-DJVIHCHSSA-N
InChIInChI=1S/C26H42N7O17P3S/c1-5-14(2)25(38)54-9-8-28-16(34)6-7-29-23(37)20(36)26(3,4)11-47-53(44,45)50-52(42,43)46-10-15-19(49-51(39,40)41)18(35)24(48-15)33-13-32-17-21(27)30-12-31-22(17)33/h5,12-13,15,18-20,24,35-36H,6-11H2,1-4H3,(H,28,34)(H,29,37)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/t15-,18-,19-,20+,24-/m1/s1
SMILESCC=C(C)C(=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/C26H42N7O17P3S/c1-5-14(2)25(38)54-9-8-28-16(34)6-7-29-23(37)20(36)26(3,4)11-47-53(44,45)50-52(42,43)46-10-15-19(49-51(39,40)41)18(35)24(48-15)33-13-32-17-21(27)30-12-31-22(17)33/h5,12-13,15,18-20,24,35-36H,6-11H2,1-4H3,(H,28,34)(H,29,37)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/b14-5?/t15-,18-,19-,20+,24-/m1/s1 Image of MNXM1364001
SMILES (mnx)[CH3:1][CH:5]=[C:14]([CH3:2])[C:25](=[O:38])[S:54][CH2:9][CH2:8][N:28]=[C:16]([CH2:6][CH2:7][N:29]=[C:23]([C@@H:20]([C:26]([CH3:3])([CH3:4])[CH2:11][O:47][P:53]([OH:44])(=[O:45])[O:50][P:52]([OH:42])(=[O:43])[O:46][CH2:10][C@@H:15]1[C@@H:19]([O:49][P:51]([OH:39])([OH:40])=[O:41])[C@@H:18]([OH:35])[C@H:24]([N:33]2[CH:13]=[N:32][C:17]3=[C:21]([NH2:27])[N:30]=[CH:12][N:31]=[C:22]32)[O:48]1)[OH:36])[OH:37])[OH:34]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)5
in models (compartimentalized) 0
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:11614
chebi:11614
PMWATMXOQQZNBX-DJVIHCHSSA-N 		2-methylbut-2-enoyl-coenzyme A
2-methylbut-2-enol-coenzyme A
2-methylcrotonoyl-CoA
2-methylcrotonoyl-coenzyme A
2-methylcrotonyl-CoA
2-methylcrotonyl-coenzyme A
3'-phosphoadenosine 5'-[3-(3-hydroxy-2,2-dimethyl-4-{[3-({2-[(2-methylbut-2-enoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-4-oxobutyl) dihydrogen diphosphate]
Methylcrotonyl-coa
alpha-methylcrotonoyl-CoA
alpha-methylcrotonoyl-coenzyme A

sabiork.compound:6567
sabiorkM:6567
PMWATMXOQQZNBX-DJVIHCHSSA-N 		2-Methylbut-2-enoyl-CoA
(E)-2-Methylcrotonoyl-CoA
2-Methylcrotanoyl-CoA
Methylcrotonoyl-CoA
Methylcrotonyl-CoA
Tigloyl-CoA
Tiglyl-CoA
trans-2-Methylbut-2-enoyl-CoA

CHEBI:57260
chebi:57260
PMWATMXOQQZNBX-DJVIHCHSSA-J 		2-methylbut-2-enoyl-CoA
2-methylbut-2-enoyl-CoA(4-)
3'-phosphonatoadenosine 5'-[3-(3-hydroxy-2,2-dimethyl-4-{[3-({2-[(2-methylbut-2-enoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-4-oxobutyl) diphosphate]