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(3Z)-6-oxohex-3-enoyl-CoA

PropertiesImage
MNX_IDMNXM2507 Image of MNXM2507
referencechebi:58787
formulaC27H38N7O18P3S
global charge-4
mol weight873.621
InChIKeyHTYJHFRYROLBDM-YINSCCIPSA-J
InChIInChI=1S/C27H42N7O18P3S/c1-27(2,22(39)25(40)30-8-7-17(36)29-9-11-56-18(37)6-4-3-5-10-35)13-49-55(46,47)52-54(44,45)48-12-16-21(51-53(41,42)43)20(38)26(50-16)34-15-33-19-23(28)31-14-32-24(19)34/h3-4,10,14-16,20-22,26,38-39H,5-9,11-13H2,1-2H3,(H,29,36)(H,30,40)(H,44,45)(H,46,47)(H2,28,31,32)(H2,41,42,43)/p-4/b4-3-/t16-,20-,21-,22+,26-/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=C\CC=O
MNX internals
InChI (mnx)InChI=1/C27H42N7O18P3S/c1-27(2,22(39)25(40)30-8-7-17(36)29-9-11-56-18(37)6-4-3-5-10-35)13-49-55(46,47)52-54(44,45)48-12-16-21(51-53(41,42)43)20(38)26(50-16)34-15-33-19-23(28)31-14-32-24(19)34/h3-4,10,14-16,20-22,26,38-39H,5-9,11-13H2,1-2H3,(H,29,36)(H,30,40)(H,44,45)(H,46,47)(H2,28,31,32)(H2,41,42,43)/b4-3-/t16-,20-,21-,22+,26-/m1/s1 Image of MNXM2507
SMILES (mnx)[CH3:1][C:27]([CH3:2])([CH2:13][O:49][P:55]([OH:46])(=[O:47])[O:52][P:54]([OH:44])(=[O:45])[O:48][CH2:12][C@@H:16]1[C@@H:21]([O:51][P:53]([OH:41])([OH:42])=[O:43])[C@@H:20]([OH:38])[C@H:26]([N:34]2[CH:15]=[N:33][C:19]3=[C:23]([NH2:28])[N:31]=[CH:14][N:32]=[C:24]32)[O:50]1)[C@H:22]([C:25](=[N:30][CH2:8][CH2:7][C:17](=[N:29][CH2:9][CH2:11][S:56][C:18]([CH2:6]/[CH:4]=[CH:3]\[CH2:5][CH:10]=[O:35])=[O:37])[OH:36])[OH:40])[OH:39]
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:58787
chebi:58787
HTYJHFRYROLBDM-YINSCCIPSA-J 		(3Z)-6-oxohex-3-enoyl-CoA
3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-[(2-{[(3Z)-6-oxohex-3-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)butyl] diphosphate}
cis-3,4-didehydroadipoyl-CoA semialdehyde(4-)

sabiork.compound:27789
sabiorkM:27789
HTYJHFRYROLBDM-YINSCCIPSA-N 		3,4-Dehydroadipyl-CoA semialdehyde

kegg.compound:C19683
keggC:C19683
HTYJHFRYROLBDM-YINSCCIPSA-N 		3,4-Didehydroadipyl-CoA semialdehyde
(3Z)-6-Oxohex-3-enoyl-CoA
cis-3,4-Dehydroadipyl-CoA semialdehyde

seed.compound:cpd20931
seedM:cpd20931
HTYJHFRYROLBDM-YINSCCIPSA-J 		3,4-Didehydroadipyl-CoA semialdehyde
cis-3,4-Dehydroadipyl-CoA semialdehyde

seed.compound:cpd23190
seedM:cpd23190
HTYJHFRYROLBDM-YINSCCIPSA-J 		3,4-dehydroadipyl-CoA semialdehyde
cis-3,4-dehydroadipyl-CoA semialdehyde

metacyc.compound:CPD-12012
metacycM:CPD-12012
HTYJHFRYROLBDM-YINSCCIPSA-J 		cis-3,4-dehydroadipyl-CoA semialdehyde

CHEBI:49180
chebi:49180
HTYJHFRYROLBDM-YINSCCIPSA-N 		cis-3,4-didehydroadipoyl-CoA semialdehyde
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-[(2-{[(3Z)-6-oxohex-3-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)butyl] dihydrogen diphosphate}
3,4-dehydroadipyl-CoA semialdehyde

lipidmaps:LMFA07050299
lipidmapsM:LMFA07050299
HTYJHFRYROLBDM-YINSCCIPSA-N 		cis-3,4-didehydroadipoyl-CoA semialdehyde
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-[(2-{[(3Z)-6-oxohex-3-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)butyl] dihydrogen diphosphate}
3,4-dehydroadipyl-CoA semialdehyde
CoA 6:2
O

keggC:M_C19683
seedM:M_cpd20931
seedM:M_cpd23190 		secondary/obsolete/fantasy identifier