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(2E,9Z)-hexadecadienoyl-CoA

PropertiesImage
MNX_IDMNXM146680 Image of MNXM146680
referencechebi:77549
formulaC37H58N7O17P3S
global charge-4
mol weight997.892
InChIKeyBEQWCBBSKHMRCA-HENMZMGOSA-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/h9-10,16-17,24-26,30-32,36,47-48H,4-8,11-15,18-23H2,1-3H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/p-4/b10-9-,17-16+/t26-,30-,31-,32+,36-/m1/s1
SMILESCCCCCC/C=C\CCCCC/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/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/h9-10,16-17,24-26,30-32,36,47-48H,4-8,11-15,18-23H2,1-3H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/b10-9-,17-16+/t26-,30-,31-,32+,36-/m1/s1 Image of MNXM146680
SMILES (mnx)[CH3:1][CH2:4][CH2:5][CH2:6][CH2:7][CH2:8]/[CH:9]=[CH:10]\[CH2:11][CH2:12][CH2:13][CH2:14][CH2:15]/[CH:16]=[CH: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)4
in models (compartimentalized) 1
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:77549
chebi:77549
BEQWCBBSKHMRCA-HENMZMGOSA-J 		(2E,9Z)-hexadecadienoyl-CoA
(2E,9Z)-hexadecadienoyl-CoA(4-)
(2E,9Z)-hexadecadienoyl-coenzyme A(4-)
3'-phosphonatoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(2E,9Z)-hexadeca-2,9-dienoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}

metacyc.compound:CPD-19162
metacycM:CPD-19162
BEQWCBBSKHMRCA-HENMZMGOSA-J 		(2E,9Z)-hexadec-2,9-enoyl-CoA
(2E,9Z)-hexadecenoyl-CoA
16:2-Delta2,Delta9-CoA
2-trans,9-cis-hexadecenoyl-CoA

SLM:000389513
slm:000389513
BEQWCBBSKHMRCA-HENMZMGOSA-J 		(2E,9Z)-hexadecadienoyl-CoA

CHEBI:78178
chebi:78178
BEQWCBBSKHMRCA-HENMZMGOSA-N 		(2E,9Z)-hexadecadienoyl-CoA
(2E,9Z)-hexadecadienoyl-coenzyme A
3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(2E,9Z)-hexadeca-2,9-dienoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}

seed.compound:cpd32036
seedM:cpd32036
BEQWCBBSKHMRCA-HENMZMGOSA-J 		(2E,9Z)-hexadecenoyl-CoA
16:2-delta2,delta9-CoA
2-trans,9-cis-hexadecenoyl-CoA

lipidmaps:LMFA07050473
lipidmapsM:LMFA07050473
BEQWCBBSKHMRCA-HENMZMGOSA-N 		2E,9Z-hexadecadienoyl-CoA
2E,9Z-hexadecadienoyl-CoA
CoA 16:2
hmdb:HMDB0060166
BEQWCBBSKHMRCA-HENMZMGOSA-J 		trans,cis-Hexadeca-2,9-dienoyl-CoA
(2R)-4-({[({[(2S,3S,4R,5S)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-N-[2-({2-[(2E,9Z)-hexadeca-2,9-dienoylsulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]-2-hydroxy-3,3-dimethylbutanimidic acid
(2R)-4-[({[(2S,3S,4R,5S)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-N-[2-({2-[(2E,9Z)-hexadeca-2,9-dienoylsulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]-2-hydroxy-3,3-dimethylbutanimidic acid

vmhM:CE2591
vmhmetabolite:CE2591
BEQWCBBSKHMRCA-HENMZMGOSA-J 		trans,cis-hexadeca-2,9-dienoyl-CoA

hmdb:HMDB60166
seedM:M_cpd32036
vmhM:M_CE2591 		secondary/obsolete/fantasy identifier