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(3E)-octenoyl-CoA

MNXM101815 is deprecated and here replaced by MNXM1107666
!!! Alternative mappings exist !!!
PropertiesImage
MNX_IDMNXM1107666 Image of MNXM1107666
referencechebi:131962
formulaC29H44N7O17P3S
global charge-4
mol weight887.692
InChIKeyCSCVMTFVEARIET-WQIYAIRVSA-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](N2C=NC3=C2N=CN=C3N)[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 MNXM1107666
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][N:31]=[C:19]([CH2:10][CH2:11][N:32]=[C:27]([C@@H:24]([C:29]([CH3:2])([CH3:3])[CH2:15][O:50][P:56]([OH:47])(=[O:48])[O:53][P:55]([OH:45])(=[O: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])[OH:41])[OH:37]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)1
in models (compartimentalized) 1
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:131962
chebi:131962
CSCVMTFVEARIET-WQIYAIRVSA-J 		(3E)-octenoyl-CoA
(3E)-octenoyl-CoA(4-)
(3E)-octenoyl-coenzyme A(4-)
trans-3-octenoyl-CoA(4-)
trans-oct-3-enoyl-CoA(4-)
trans-oct-3-enoyl-coenzyme A(4-)

SLM:000597620
slm:000597620
CSCVMTFVEARIET-WQIYAIRVSA-J 		(3E)-octenoyl-CoA

CHEBI:132269
chebi:132269
CSCVMTFVEARIET-WQIYAIRVSA-N 		(3E)-octenoyl-CoA
(3E)-octenoyl-coenzyme A
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(3E)-oct-3-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] dihydrogen diphosphate}
trans-3-octenoyl-CoA
trans-oct-3-enoyl-CoA
trans-oct-3-enoyl-coenzyme A

sabiork.compound:23772
sabiorkM:23772
CSCVMTFVEARIET-WQIYAIRVSA-N 		trans-3-Octenoyl-CoA
(3E)-Octenoyl-CoA