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trans-2-undecenoyl-CoA

PropertiesImage
MNX_IDMNXM1101943 Image of MNXM1101943
referencechebi:77548
formulaC32H50N7O17P3S
global charge-4
mol weight929.773
InChIKeyCAVMKINPGRCURL-PHHHIDLGSA-J
InChIInChI=1S/C32H54N7O17P3S/c1-4-5-6-7-8-9-10-11-12-23(41)60-16-15-34-22(40)13-14-35-30(44)27(43)32(2,3)18-53-59(50,51)56-58(48,49)52-17-21-26(55-57(45,46)47)25(42)31(54-21)39-20-38-24-28(33)36-19-37-29(24)39/h11-12,19-21,25-27,31,42-43H,4-10,13-18H2,1-3H3,(H,34,40)(H,35,44)(H,48,49)(H,50,51)(H2,33,36,37)(H2,45,46,47)/p-4/b12-11+/t21-,25-,26-,27+,31-/m1/s1
SMILESCCCCCCCC/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/C32H54N7O17P3S/c1-4-5-6-7-8-9-10-11-12-23(41)60-16-15-34-22(40)13-14-35-30(44)27(43)32(2,3)18-53-59(50,51)56-58(48,49)52-17-21-26(55-57(45,46)47)25(42)31(54-21)39-20-38-24-28(33)36-19-37-29(24)39/h11-12,19-21,25-27,31,42-43H,4-10,13-18H2,1-3H3,(H,34,40)(H,35,44)(H,48,49)(H,50,51)(H2,33,36,37)(H2,45,46,47)/b12-11+/t21-,25-,26-,27+,31-/m1/s1 Image of MNXM1101943
SMILES (mnx)[CH3:1][CH2:4][CH2:5][CH2:6][CH2:7][CH2:8][CH2:9][CH2:10]/[CH:11]=[CH:12]/[C:23](=[O:41])[S:60][CH2:16][CH2:15][N:34]=[C:22]([CH2:13][CH2:14][N:35]=[C:30]([C@@H:27]([C:32]([CH3:2])([CH3:3])[CH2:18][O:53][P:59]([OH:50])(=[O:51])[O:56][P:58]([OH:48])(=[O:49])[O:52][CH2:17][C@@H:21]1[C@@H:26]([O:55][P:57]([OH:45])([OH:46])=[O:47])[C@@H:25]([OH:42])[C@H:31]([N:39]2[CH:20]=[N:38][C:24]3=[C:28]([NH2:33])[N:36]=[CH:19][N:37]=[C:29]32)[O:54]1)[OH:43])[OH:44])[OH:40]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)5
in models (compartimentalized) 3
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:77548
chebi:77548
CAVMKINPGRCURL-PHHHIDLGSA-J 		trans-2-undecenoyl-CoA
(E)-2-undecenoyl-CoA(4-)
(E)-2-undecenoyl-coenzyme A(4-)
2-trans-undecenoyl-CoA
2E-undecenoyl-CoA
3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-{[(2E)-undec-2-enoyl]sulfanyl}ethyl)amino]propyl}amino)butyl] diphosphate}
trans-2-undecenoyl-CoA(4-)
trans-2-undecenoyl-coenzyme A(4-)

bigg.metabolite:M00071
biggM:M00071
vmhM:M00071
vmhmetabolite:M00071
CAVMKINPGRCURL-PHHHIDLGSA-J 		(2E)-Undecenoyl Coenzyme A

metacyc.compound:CPD-15656
metacycM:CPD-15656
CAVMKINPGRCURL-PHHHIDLGSA-J 		(2E)-undec-2-enoyl-CoA
2-trans-undecenoyl-CoA
2E-undecenoyl-CoA

SLM:000389512
slm:000389512
CAVMKINPGRCURL-PHHHIDLGSA-J 		(2E)-undecenoyl-CoA

seed.compound:cpd34021
seedM:cpd34021
CAVMKINPGRCURL-PHHHIDLGSA-J 		(3E)-undec-2-enoyl-CoA
2-trans-undecenoyl-CoA
2E-undecenoyl-CoA

CHEBI:78177
chebi:78177
CAVMKINPGRCURL-PHHHIDLGSA-N 		trans-2-undecenoyl-CoA
(E)-2-undecenoyl-CoA
(E)-2-undecenoyl-coenzyme A
2-trans-undecenoyl-CoA
2E-undecenoyl-CoA
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-{[(2E)-undec-2-enoyl]sulfanyl}ethyl)amino]propyl}amino)butyl] dihydrogen diphosphate}
trans-2-undecenoyl-coenzyme A

biggM:M_M00071
seedM:M_cpd34021
vmhM:M_M00071 		secondary/obsolete/fantasy identifier