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3-oxo-(13Z)-docosenoyl-CoA

PropertiesImage
MNX_IDMNXM145938 Image of MNXM145938
referencechebi:74070
formulaC43H70N7O18P3S
global charge-4
mol weight1098.053
InChIKeyTWKFVJBYYSLPHE-SPZFTOIUSA-J
InChIInChI=1S/C43H74N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-31(51)26-34(53)72-25-24-45-33(52)22-23-46-41(56)38(55)43(2,3)28-65-71(62,63)68-70(60,61)64-27-32-37(67-69(57,58)59)36(54)42(66-32)50-30-49-35-39(44)47-29-48-40(35)50/h11-12,29-30,32,36-38,42,54-55H,4-10,13-28H2,1-3H3,(H,45,52)(H,46,56)(H,60,61)(H,62,63)(H2,44,47,48)(H2,57,58,59)/p-4/b12-11-/t32-,36-,37-,38+,42-/m1/s1
SMILESCCCCCCCC/C=C\CCCCCCCCCC(=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/C43H74N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-31(51)26-34(53)72-25-24-45-33(52)22-23-46-41(56)38(55)43(2,3)28-65-71(62,63)68-70(60,61)64-27-32-37(67-69(57,58)59)36(54)42(66-32)50-30-49-35-39(44)47-29-48-40(35)50/h11-12,29-30,32,36-38,42,54-55H,4-10,13-28H2,1-3H3,(H,45,52)(H,46,56)(H,60,61)(H,62,63)(H2,44,47,48)(H2,57,58,59)/b12-11-/t32-,36-,37-,38+,42-/m1/s1 Image of MNXM145938
SMILES (mnx)[CH3:1][CH2:4][CH2:5][CH2:6][CH2:7][CH2:8][CH2:9][CH2:10]/[CH:11]=[CH:12]\[CH2:13][CH2:14][CH2:15][CH2:16][CH2:17][CH2:18][CH2:19][CH2:20][CH2:21][C:31]([CH2:26][C:34](=[O:53])[S:72][CH2:25][CH2:24][N:45]=[C:33]([CH2:22][CH2:23][N:46]=[C:41]([C@@H:38]([C:43]([CH3:2])([CH3:3])[CH2:28][O:65][P:71]([OH:62])(=[O:63])[O:68][P:70]([OH:60])(=[O:61])[O:64][CH2:27][C@@H:32]1[C@@H:37]([O:67][P:69]([OH:57])([OH:58])=[O:59])[C@@H:36]([OH:54])[C@H:42]([N:50]2[CH:30]=[N:49][C:35]3=[C:39]([NH2:44])[N:47]=[CH:29][N:48]=[C:40]32)[O:66]1)[OH:55])[OH:56])[OH:52])=[O:51]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)5
in models (compartimentalized) 9
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:74070
chebi:74070
TWKFVJBYYSLPHE-SPZFTOIUSA-J 		3-oxo-(13Z)-docosenoyl-CoA
(13Z)-3-ketodocosenoyl-CoA(4-)
(13Z)-3-ketodocosenoyl-coenzyme A(4-)
(13Z)-3-oxodocosenoyl-CoA(4-)
(13Z)-3-oxodocosenoyl-coenzyme A(4-)
3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(13Z)-3-oxodocos-13-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] diphosphate}
3-keto-13Z-docosenoyl-CoA(4-)
3-oxo-13Z-docosenoyl-coenzyme A(4-)
3-oxo-13cis-docosenoyl-CoA(4-)
3-oxo-C22:1(n-9)-CoA(4-)

metacyc.compound:CPD-22043
metacycM:CPD-22043
TWKFVJBYYSLPHE-SPZFTOIUSA-J 		(13Z)-3-oxodocos-13-enoyl-CoA
(13Z)-3-oxodocosenoyl-CoA
(13Z)-3-oxodocosenoyl-coenzyme A
13cis-3-oxodocosenoyl-CoA
3-oxoerucoyl-CoA

CHEBI:74127
chebi:74127
TWKFVJBYYSLPHE-SPZFTOIUSA-N 		(13Z)-3-oxodocosenoyl-CoA
(13Z)-3-ketodocosenoyl-CoA
(13Z)-3-ketodocosenoyl-coenzyme A
(13Z)-3-oxodocosenoyl-coenzyme A
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(13Z)-3-oxodocos-13-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] dihydrogen diphosphate}

lipidmaps:LMFA07050096
lipidmapsM:LMFA07050096
TWKFVJBYYSLPHE-SPZFTOIUSA-N 		(13Z)-3-oxodocosenoyl-CoA
(13Z)-3-ketodocosenoyl-CoA
(13Z)-3-ketodocosenoyl-coenzyme A
(13Z)-3-oxodocosenoyl-coenzyme A
3-oxo-13Z-docosenoyl-CoA
CoA 22:2
O

SLM:000000592
slm:000000592
TWKFVJBYYSLPHE-SPZFTOIUSA-J 		3-oxo-(13Z)-docosenoyl-CoA

bigg.metabolite:CE5152
biggM:CE5152
vmhM:CE5152
vmhmetabolite:CE5152
TWKFVJBYYSLPHE-SPZFTOIUSA-J 		3-oxo-13cis-docosenoyl-CoA

biggM:M_CE5152
vmhM:M_CE5152 		secondary/obsolete/fantasy identifier