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3-methylbut-3-enoyl-CoA

PropertiesImage
MNX_IDMNXM36632 Image of MNXM36632
referencechebi:28188
formulaC26H42N7O17P3S
global charge0
mol weight849.643
InChIKeyJBMJJWIKMZYESJ-ZMHDXICWSA-N
InChIInChI=1S/C26H42N7O17P3S/c1-14(2)9-17(35)54-8-7-28-16(34)5-6-29-24(38)21(37)26(3,4)11-47-53(44,45)50-52(42,43)46-10-15-20(49-51(39,40)41)19(36)25(48-15)33-13-32-18-22(27)30-12-31-23(18)33/h12-13,15,19-21,25,36-37H,1,5-11H2,2-4H3,(H,28,34)(H,29,38)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/t15-,19-,20-,21+,25-/m1/s1
SMILESC=C(C)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/C26H42N7O17P3S/c1-14(2)9-17(35)54-8-7-28-16(34)5-6-29-24(38)21(37)26(3,4)11-47-53(44,45)50-52(42,43)46-10-15-20(49-51(39,40)41)19(36)25(48-15)33-13-32-18-22(27)30-12-31-23(18)33/h12-13,15,19-21,25,36-37H,1,5-11H2,2-4H3,(H,28,34)(H,29,38)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/t15-,19-,20-,21+,25-/m1/s1 Image of MNXM36632
SMILES (mnx)[CH2:1]=[C:14]([CH3:2])[CH2:9][C:17](=[O:35])[S:54][CH2:8][CH2:7][N:28]=[C:16]([CH2:5][CH2:6][N:29]=[C:24]([C@@H:21]([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:20]([O:49][P:51]([OH:39])([OH:40])=[O:41])[C@@H:19]([OH:36])[C@H:25]([N:33]2[CH:13]=[N:32][C:18]3=[C:22]([NH2:27])[N:30]=[CH:12][N:31]=[C:23]32)[O:48]1)[OH:37])[OH:38])[OH:34]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)1
in models (compartimentalized) 0
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:28188
chebi:28188
JBMJJWIKMZYESJ-ZMHDXICWSA-N 		3-methylbut-3-enoyl-CoA
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-{[3-({2-[(3-methylbut-3-enoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-4-oxobutyl] dihydrogen diphosphate}
3-Methyl-vinylacetyl-CoA
3-methyl-vinylacetyl-coenzyme A
3-methylbut-3-enoyl-coenzyme A

seed.compound:cpd02191
seedM:cpd02191
JBMJJWIKMZYESJ-ZMHDXICWSA-J 		3-Methyl-vinylacetyl-CoA

sabiork.compound:6646
sabiorkM:6646
JBMJJWIKMZYESJ-ZMHDXICWSA-N 		3-Methyl-vinylacetyl-CoA
3-Methylvinylacetyl-CoA

kegg.compound:C03466
keggC:C03466
JBMJJWIKMZYESJ-ZMHDXICWSA-N 		3-Methylbut-3-enoyl-CoA
3-Methyl-vinylacetyl-CoA

lipidmaps:LMFA07050233
lipidmapsM:LMFA07050233
JBMJJWIKMZYESJ-ZMHDXICWSA-N 		3-methylbut-3-enoyl-CoA
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-{[3-({2-[(3-methylbut-3-enoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-4-oxobutyl] dihydrogen diphosphate}
3-methyl-vinylacetyl-coenzyme A
3-methylbut-3-enoyl-coenzyme A
CoA 5:1

metacyc.compound:CPD-22140
metacycM:CPD-22140
JBMJJWIKMZYESJ-ZMHDXICWSA-J 		3-methylvinylacetyl-CoA
3-methyl-3-butenoyl-CoA
3-methyl-but-3-enoyl-CoA

chebi:1589
chebi:20120
keggC:M_C03466
seedM:M_cpd02191 		secondary/obsolete/fantasy identifier