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cis-3-octenoyl-CoA(4-)

PropertiesImage
MNX_IDMNXM1107667 Image of MNXM1107667
referencechebi:85640
formulaC29H44N7O17P3S
global charge-4
mol weight887.692
InChIKeyCSCVMTFVEARIET-IJKSGAABSA-J
InChIInChI=1S/C29H48N7O17P3S/c1-4-5-6-7-8-9-20(38)57-13-12-31-19(37)10-11-32-27(41)24(40)29(2,3)15-50-56(47,48)53-55(45,46)49-14-18-23(52-54(42,43)44)22(39)28(51-18)36-17-35-21-25(30)33-16-34-26(21)36/h7-8,16-18,22-24,28,39-40H,4-6,9-15H2,1-3H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/p-4/b8-7-/t18-,22-,23-,24+,28-/m1/s1
SMILESCCCC/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](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]
MNX internals
InChI (mnx)InChI=1/C29H48N7O17P3S/c1-4-5-6-7-8-9-20(38)57-13-12-31-19(37)10-11-32-27(41)24(40)29(2,3)15-50-56(47,48)53-55(45,46)49-14-18-23(52-54(42,43)44)22(39)28(51-18)36-17-35-21-25(30)33-16-34-26(21)36/h7-8,16-18,22-24,28,39-40H,4-6,9-15H2,1-3H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/b8-7-/t18-,22-,23-,24+,28-/m1/s1 Image of MNXM1107667
SMILES (mnx)[CH3:1][CH2:4][CH2:5][CH2:6]/[CH:7]=[CH:8]\[CH2:9][C:20](=[O:38])[S:57][CH2:13][CH2:12][NH:31][C:19]([CH2:10][CH2:11][NH:32][C:27]([C@@H:24]([C:29]([CH3:2])([CH3:3])[CH2:15][O:50][P:56](=[O:47])([OH:48])[O:53][P:55](=[O:45])([OH:46])[O:49][CH2:14][C@@H:18]1[C@@H:23]([O:52][P:54]([OH:42])([OH:43])=[O:44])[C@@H:22]([OH:39])[C@H:28]([n:36]2[cH:17][n:35][c:21]3[c:25]([NH2:30])[n:33][cH:16][n:34][c:26]32)[O:51]1)[OH:40])=[O:41])=[O:37]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)6
in models (compartimentalized) 1
Similar chemical compounds in external resources
IdentifierDescription

reactome:R-ALL-6809801
CHEBI:85640
chebi:85640
CSCVMTFVEARIET-IJKSGAABSA-J 		cis-3-octenoyl-CoA(4-)
(3Z)-octenoyl-CoA
(3Z)-octenoyl-CoA(4-)
(3Z)-octenoyl-coenzyme A(4-)
(Z)-oct-3-enoyl-CoA(4-)
(Z)-oct-3-enoyl-coenzyme A(4-)
cis-3-octenoyl-coenzyme A(4-)
cis-oct-3-enoyl-CoA(4-)
cis-oct-3-enoyl-coenzyme A(4-)

metacyc.compound:CPD-14729
metacycM:CPD-14729
seed.compound:cpd33512
seedM:cpd33512
CSCVMTFVEARIET-IJKSGAABSA-J 		(3Z)-oct-3-enoyl-CoA
3-cis-octenoyl coenzyme A
3-cis-octenoyl-CoA

SLM:000399868
slm:000399868
CSCVMTFVEARIET-IJKSGAABSA-J 		(3Z)-octenoyl-CoA

vmhM:occa3Zcoa
vmhM:occa3Zcoa
vmhmetabolite:occa3Zcoa
vmhmetabolite:occa3Zcoa
CSCVMTFVEARIET-IJKSGAABSA-J 		3-Octenoyl-CoA
4-({[({[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-N-(2-{[2-(oct-3-enoylsulfanyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)butanimidate
4-({[({[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-N-(2-{[2-(oct-3-enoylsulphanyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)butanimidate
4-({[({[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-N-(2-{[2-(oct-3-enoylsulphanyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)butanimidic acid

sabiork.compound:23786
sabiorkM:23786
CSCVMTFVEARIET-IJKSGAABSA-N 		cis-3-Octenoyl-CoA
S-{(9R)-1-[(2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydro-2-furanyl]-3,5,9-trihydroxy-8,8-dimethyl-3,5-dioxido-10,14-dioxo-2,4,6-trioxa-11,15-diaza-3lambda5,5lambda5-diphosphaheptadecan-17-yl} (3Z)-3-octenethioate

CHEBI:85939
chebi:85939
CSCVMTFVEARIET-IJKSGAABSA-N 		cis-3-octenoyl-CoA
(3Z)-octenoyl-CoA
(3Z)-octenoyl-coenzyme A
(Z)-oct-3-enoyl-CoA
(Z)-oct-3-enoyl-coenzyme A
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(3Z)-oct-3-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] dihydrogen diphosphate}
cis-3-octenoyl-coenzyme A
cis-oct-3-enoyl-CoA
cis-oct-3-enoyl-coenzyme A

vmhM:octa3coa
vmhM:octa3coa
seedM:M_cpd33512
vmhM:M_occa3Zcoa 		secondary/obsolete/fantasy identifier