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3-oxo-(11Z)-octadecenoyl-CoA

MNXM146084 is deprecated and here replaced by MNXM1103981
!!! Alternative mappings exist !!!
PropertiesImage
MNX_IDMNXM1103981 Image of MNXM1103981
referencechebi:76555
formulaC39H62N7O18P3S
global charge-4
mol weight1041.945
InChIKeyOUROWZUTGFHRJE-SAIINBSPSA-J
InChIInChI=1S/C39H66N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27(47)22-30(49)68-21-20-41-29(48)18-19-42-37(52)34(51)39(2,3)24-61-67(58,59)64-66(56,57)60-23-28-33(63-65(53,54)55)32(50)38(62-28)46-26-45-31-35(40)43-25-44-36(31)46/h9-10,25-26,28,32-34,38,50-51H,4-8,11-24H2,1-3H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/p-4/b10-9-/t28-,32-,33-,34+,38-/m1/s1
SMILESCCCCCC/C=C\CCCCCCCC(=O)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/C39H66N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27(47)22-30(49)68-21-20-41-29(48)18-19-42-37(52)34(51)39(2,3)24-61-67(58,59)64-66(56,57)60-23-28-33(63-65(53,54)55)32(50)38(62-28)46-26-45-31-35(40)43-25-44-36(31)46/h9-10,25-26,28,32-34,38,50-51H,4-8,11-24H2,1-3H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/b10-9-/t28-,32-,33-,34+,38-/m1/s1 Image of MNXM1103981
SMILES (mnx)[CH3:1][CH2:4][CH2:5][CH2:6][CH2:7][CH2:8]/[CH:9]=[CH:10]\[CH2:11][CH2:12][CH2:13][CH2:14][CH2:15][CH2:16][CH2:17][C:27]([CH2:22][C:30](=[O:49])[S:68][CH2:21][CH2:20][N:41]=[C:29]([CH2:18][CH2:19][N:42]=[C:37]([C@@H:34]([C:39]([CH3:2])([CH3:3])[CH2:24][O:61][P:67]([OH:58])(=[O:59])[O:64][P:66]([OH:56])(=[O:57])[O:60][CH2:23][C@@H:28]1[C@@H:33]([O:63][P:65]([OH:53])([OH:54])=[O:55])[C@@H:32]([OH:50])[C@H:38]([N:46]2[CH:26]=[N:45][C:31]3=[C:35]([NH2:40])[N:43]=[CH:25][N:44]=[C:36]32)[O:62]1)[OH:51])[OH:52])[OH:48])=[O:47]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)4
in models (compartimentalized) 3
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:76555
chebi:76555
OUROWZUTGFHRJE-SAIINBSPSA-J 		3-oxo-(11Z)-octadecenoyl-CoA
(11Z)-3-ketooctadecenoyl-CoA(4-)
(11Z)-3-ketooctadecenoyl-coenzyme A(4-)
(11Z)-3-oxooctadecenoyl-CoA(4-)
(11Z)-3-oxooctadecenoyl-coenzyme A(4-)
3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(11Z)-3-oxooctadec-11-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] diphosphate}
3-keto-(11Z)-octadecenoyl-CoA(4-)
3-keto-(11Z)-octadecenoyl-coenzyme A(4-)
3-oxo-(11Z)-octadecenoyl-CoA(4-)
3-oxo-(11Z)-octadecenoyl-coenzyme A(4-)
3-oxo-C18:1(n-7)-CoA(4-)

CHEBI:76896
chebi:76896
OUROWZUTGFHRJE-SAIINBSPSA-N 		(11Z)-3-oxooctadecenoyl-CoA
(11Z)-3-ketooctadecenoyl-CoA
(11Z)-3-ketooctadecenoyl-coenzyme A
(11Z)-3-oxooctadecenoyl-coenzyme A
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(11Z)-3-oxooctadec-11-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}
3-keto-(11Z)-octadecenoyl-CoA
3-keto-(11Z)-octadecenoyl-coenzyme A
3-oxo-(11Z)-octadecenoyl-CoA
3-oxo-(11Z)-octadecenoyl-coenzyme A

bigg.metabolite:M00841
biggM:M00841
OUROWZUTGFHRJE-SAIINBSPSA-J 		3-Oxo-11-Cis-Octadecenoyl Coenzyme A

SLM:000389474
slm:000389474
OUROWZUTGFHRJE-SAIINBSPSA-J 		3-oxo-(11Z)-octadecenoyl-CoA

metacyc.compound:CPD-19160
metacycM:CPD-19160
OUROWZUTGFHRJE-SAIINBSPSA-J 		3-oxo-(11Z)-octadecenoyl-CoA
3-oxo-11-cis-octadecenoyl-CoA
3-oxo-18:1-Delta11-CoA

seed.compound:cpd35464
seedM:cpd35464
OUROWZUTGFHRJE-SAIINBSPSA-J 		3-oxo-(11Z)-octadecenoyl-CoA
3-oxo-11-cis-octadecenoyl-CoA
3-oxo-18:1-delta11-CoA

vmhM:M00841
vmhmetabolite:M00841
OUROWZUTGFHRJE-SAIINBSPSA-J 		3-oxo-11-cis-octadecenoyl-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-[(3-oxooctadec-11-eno

biggM:M_M00841
seedM:M_cpd35464
vmhM:M_M00841 		secondary/obsolete/fantasy identifier