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(2E)-docosenoyl-CoA

MNXM97615 is deprecated and here replaced by MNXM741760
!!! Alternative mappings exist !!!
PropertiesImage
MNX_IDMNXM741760 Image of MNXM741760
referencechebi:74692
formulaC43H72N7O17P3S
global charge-4
mol weight1084.07
InChIKeyKRTIFNFQCJTGMV-DYAVHEMFSA-J
InChIInChI=1S/C43H76N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(52)71-27-26-45-33(51)24-25-46-41(55)38(54)43(2,3)29-64-70(61,62)67-69(59,60)63-28-32-37(66-68(56,57)58)36(53)42(65-32)50-31-49-35-39(44)47-30-48-40(35)50/h22-23,30-32,36-38,42,53-54H,4-21,24-29H2,1-3H3,(H,45,51)(H,46,55)(H,59,60)(H,61,62)(H2,44,47,48)(H2,56,57,58)/p-4/b23-22+/t32-,36-,37-,38+,42-/m1/s1
SMILESCCCCCCCCCCCCCCCCCCC/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/C43H76N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(52)71-27-26-45-33(51)24-25-46-41(55)38(54)43(2,3)29-64-70(61,62)67-69(59,60)63-28-32-37(66-68(56,57)58)36(53)42(65-32)50-31-49-35-39(44)47-30-48-40(35)50/h22-23,30-32,36-38,42,53-54H,4-21,24-29H2,1-3H3,(H,45,51)(H,46,55)(H,59,60)(H,61,62)(H2,44,47,48)(H2,56,57,58)/b23-22+/t32-,36-,37-,38+,42-/m1/s1 Image of MNXM741760
SMILES (mnx)[CH3:1][CH2:4][CH2:5][CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][CH2:11][CH2:12][CH2:13][CH2:14][CH2:15][CH2:16][CH2:17][CH2:18][CH2:19][CH2:20][CH2:21]/[CH:22]=[CH:23]/[C:34](=[O:52])[S:71][CH2:27][CH2:26][N:45]=[C:33]([CH2:24][CH2:25][N:46]=[C:41]([C@@H:38]([C:43]([CH3:2])([CH3:3])[CH2:29][O:64][P:70]([OH:61])(=[O:62])[O:67][P:69]([OH:59])(=[O:60])[O:63][CH2:28][C@@H:32]1[C@@H:37]([O:66][P:68]([OH:56])([OH:57])=[O:58])[C@@H:36]([OH:53])[C@H:42]([N:50]2[CH:31]=[N:49][C:35]3=[C:39]([NH2:44])[N:47]=[CH:30][N:48]=[C:40]32)[O:65]1)[OH:54])[OH:55])[OH:51]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)7
in models (compartimentalized) 10
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:74692
chebi:74692
KRTIFNFQCJTGMV-DYAVHEMFSA-J 		(2E)-docosenoyl-CoA
(E)-2-docosenoyl-CoA(4-)
(E)-2-docosenoyl-coenzyme A(4-)
3'-phosphonatoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(2E)-docos-2-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}
trans-2-docosenoyl-CoA(4-)
trans-2-docosenoyl-coenzyme A(4-)

SLM:000389403
slm:000389403
KRTIFNFQCJTGMV-DYAVHEMFSA-J 		(2E)-docosenoyl-CoA

seed.compound:cpd24271
seedM:cpd24271
KRTIFNFQCJTGMV-DYAVHEMFSA-J 		(2E)-docosenoyl-CoA
trans-2,3-dihydro-docosenoyl-CoA
trans-docos-2-enoyl-CoA

bigg.metabolite:CE2242
biggM:CE2242
KRTIFNFQCJTGMV-DYAVHEMFSA-J 		Trans-docos-2-enoyl-CoA

CHEBI:75064
chebi:75064
KRTIFNFQCJTGMV-DYAVHEMFSA-N 		trans-2-docosenoyl-CoA
(E)-2-docosenoyl-CoA
(E)-2-docosenoyl-coenzyme A
3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(2E)-docos-2-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}
trans-2-docosenoyl-coenzyme A

vmhM:CE2242
vmhmetabolite:CE2242
KRTIFNFQCJTGMV-DYAVHEMFSA-J 		trans-docos-2-enoyl-CoA

metacyc.compound:CPD-14281
metacycM:CPD-14281
KRTIFNFQCJTGMV-DYAVHEMFSA-J 		trans-docos-2-enoyl-CoA
(2E)-docosenoyl-CoA
trans-2,3-dihydro-docosenoyl-CoA

biggM:M_CE2242
seedM:M_cpd24271
vmhM:M_CE2242 		secondary/obsolete/fantasy identifier