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(9Z,12Z)-hexadecadienoyl-CoA

PropertiesImage
MNX_IDMNXM10467 Image of MNXM10467
referencechebi:76552
formulaC37H58N7O17P3S
global charge-4
mol weight997.892
InChIKeyCQXSJFXWARGOBE-PCRJDALTSA-J
InChIInChI=1S/C37H62N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(46)65-21-20-39-27(45)18-19-40-35(49)32(48)37(2,3)23-58-64(55,56)61-63(53,54)57-22-26-31(60-62(50,51)52)30(47)36(59-26)44-25-43-29-33(38)41-24-42-34(29)44/h6-7,9-10,24-26,30-32,36,47-48H,4-5,8,11-23H2,1-3H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/p-4/b7-6-,10-9-/t26-,30-,31-,32+,36-/m1/s1
SMILESCCC/C=C\C/C=C\CCCCCCCC(=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/C37H62N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(46)65-21-20-39-27(45)18-19-40-35(49)32(48)37(2,3)23-58-64(55,56)61-63(53,54)57-22-26-31(60-62(50,51)52)30(47)36(59-26)44-25-43-29-33(38)41-24-42-34(29)44/h6-7,9-10,24-26,30-32,36,47-48H,4-5,8,11-23H2,1-3H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/b7-6-,10-9-/t26-,30-,31-,32+,36-/m1/s1 Image of MNXM10467
SMILES (mnx)[CH3:1][CH2:4][CH2:5]/[CH:6]=[CH:7]\[CH2:8]/[CH:9]=[CH:10]\[CH2:11][CH2:12][CH2:13][CH2:14][CH2:15][CH2:16][CH2:17][C:28](=[O:46])[S:65][CH2:21][CH2:20][N:39]=[C:27]([CH2:18][CH2:19][N:40]=[C:35]([C@@H:32]([C:37]([CH3:2])([CH3:3])[CH2:23][O:58][P:64]([OH:55])(=[O:56])[O:61][P:63]([OH:53])(=[O:54])[O:57][CH2:22][C@@H:26]1[C@@H:31]([O:60][P:62]([OH:50])([OH:51])=[O:52])[C@@H:30]([OH:47])[C@H:36]([N:44]2[CH:25]=[N:43][C:29]3=[C:33]([NH2:38])[N:41]=[CH:24][N:42]=[C:34]32)[O:59]1)[OH:48])[OH:49])[OH:45]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)12
in models (compartimentalized) 2
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:76552
chebi:76552
CQXSJFXWARGOBE-PCRJDALTSA-J 		(9Z,12Z)-hexadecadienoyl-CoA
(9Z,12Z)-hexadecadienoyl-CoA(4-)
(9Z,12Z)-hexadecadienoyl-coenzyme A(4-)
3'-phosphonatoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(9Z,12Z)-hexadeca-9,12-dienoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}
C16:2(omega-4)-CoA(4-)

kegg.compound:C21000
keggC:C21000
CQXSJFXWARGOBE-PCRJDALTSA-N 		(9Z,12Z)-Hexadeca-9,12-dienoyl-CoA

metacyc.compound:CPD-10254
metacycM:CPD-10254
CQXSJFXWARGOBE-PCRJDALTSA-J 		(9Z,12Z)-hexadeca-9,12-dienoyl-CoA
16:2-delta9,12-CoA
9,12-cis-hexadecadienoyl-CoA
9z,12z-hexadecadienoyl-CoA

SLM:000389160
slm:000389160
CQXSJFXWARGOBE-PCRJDALTSA-J 		(9Z,12Z)-hexadecadienoyl-CoA

CHEBI:76889
chebi:76889
CQXSJFXWARGOBE-PCRJDALTSA-N 		(9Z,12Z)-hexadecadienoyl-CoA
(9Z,12Z)-hexadecadienoyl-coenzyme A
3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(9Z,12Z)-hexadeca-9,12-dienoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}
9,12-cis-hexadecadienoyl-CoA

seed.compound:cpd22615
seedM:cpd22615
CQXSJFXWARGOBE-PCRJDALTSA-J 		16:2-delta9,12-CoA
(9Z,12Z)-hexadeca-9,12-dienoyl-CoA
9,12-cis-hexadecadienoyl-CoA
9z,12z-hexadecadienoyl-CoA

keggC:M_C21000
seedM:M_cpd22615 		secondary/obsolete/fantasy identifier