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3-oxo-(5Z-tetradecenoyl)-CoA

PropertiesImage
MNX_IDMNXM147795 Image of MNXM147795
referencechebi:87707
formulaC35H54N7O18P3S
global charge-4
mol weight985.837
InChIKeyKADPWMJVUVWQNK-STFCKWFXSA-J
InChIInChI=1S/C35H58N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-23(43)18-26(45)64-17-16-37-25(44)14-15-38-33(48)30(47)35(2,3)20-57-63(54,55)60-62(52,53)56-19-24-29(59-61(49,50)51)28(46)34(58-24)42-22-41-27-31(36)39-21-40-32(27)42/h11-12,21-22,24,28-30,34,46-47H,4-10,13-20H2,1-3H3,(H,37,44)(H,38,48)(H,52,53)(H,54,55)(H2,36,39,40)(H2,49,50,51)/p-4/b12-11-/t24-,28-,29-,30+,34-/m1/s1
SMILESCCCCCCCC/C=C\CC(=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/C35H58N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-23(43)18-26(45)64-17-16-37-25(44)14-15-38-33(48)30(47)35(2,3)20-57-63(54,55)60-62(52,53)56-19-24-29(59-61(49,50)51)28(46)34(58-24)42-22-41-27-31(36)39-21-40-32(27)42/h11-12,21-22,24,28-30,34,46-47H,4-10,13-20H2,1-3H3,(H,37,44)(H,38,48)(H,52,53)(H,54,55)(H2,36,39,40)(H2,49,50,51)/b12-11-/t24-,28-,29-,30+,34-/m1/s1 Image of MNXM147795
SMILES (mnx)[CH3:1][CH2:4][CH2:5][CH2:6][CH2:7][CH2:8][CH2:9][CH2:10]/[CH:11]=[CH:12]\[CH2:13][C:23]([CH2:18][C:26](=[O:45])[S:64][CH2:17][CH2:16][N:37]=[C:25]([CH2:14][CH2:15][N:38]=[C:33]([C@@H:30]([C:35]([CH3:2])([CH3:3])[CH2:20][O:57][P:63]([OH:54])(=[O:55])[O:60][P:62]([OH:52])(=[O:53])[O:56][CH2:19][C@@H:24]1[C@@H:29]([O:59][P:61]([OH:49])([OH:50])=[O:51])[C@@H:28]([OH:46])[C@H:34]([N:42]2[CH:22]=[N:41][C:27]3=[C:31]([NH2:36])[N:39]=[CH:21][N:40]=[C:32]32)[O:58]1)[OH:47])[OH:48])[OH:44])=[O:43]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)2
in models (compartimentalized) 0
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:87707
chebi:87707
KADPWMJVUVWQNK-STFCKWFXSA-J 		3-oxo-(5Z-tetradecenoyl)-CoA
(5Z)-3-ketotetradecenoyl-CoA(4-)
(5Z)-3-ketotetradecenoyl-coenzyme A(4-)
(5Z)-3-oxotetradecenoyl-CoA(4-)
(5Z)-3-oxotetradecenoyl-coenzyme A(4-)

CHEBI:88080
chebi:88080
KADPWMJVUVWQNK-STFCKWFXSA-N 		(5Z)-3-oxotetradecenoyl-CoA
(5Z)-3-ketotetradecenoyl-CoA
(5Z)-3-ketotetradecenoyl-coenzyme A
(5Z)-3-oxotetradecenoyl-coenzyme A
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(5Z)-3-oxotetradec-5-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] dihydrogen diphosphate}

seed.compound:cpd35881
seedM:cpd35881
KADPWMJVUVWQNK-STFCKWFXSA-J 		3-keto-5-cis-tetradecenoyl-CoA
3-oxo-(5Z)-tetradecenoyl-CoA
3-oxo-14:1-delta5-CoA
3-oxo-5-cis-tetradecenoyl-CoA

metacyc.compound:CPD-15244
metacycM:CPD-15244
KADPWMJVUVWQNK-STFCKWFXSA-J 		3-oxo-(5Z)-tetradecenoyl-CoA
3-keto-5-cis-tetradecenoyl-CoA
3-oxo-14:1-Delta5-CoA
3-oxo-5-cis-tetradecenoyl-CoA

lipidmaps:LMFA07050423
lipidmapsM:LMFA07050423
KADPWMJVUVWQNK-STFCKWFXSA-N 		3S-oxo-5Z-tetradecenoyl-CoA
3-oxo-5Z-tetradecenoyl-CoA
CoA 14:2
O

seedM:M_cpd35881 		secondary/obsolete/fantasy identifier