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(13Z,16Z)-docosadienoyl-CoA

PropertiesImage
MNX_IDMNXM1104537 Image of MNXM1104537
referencechebi:234412
formulaC43H70N7O17P3S
global charge-4
mol weight1082.054
InChIKeyZLXWEKYVHIYDIY-HCUKIJCOSA-J
InChIInChI=1S/C43H74N7O17P3S/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/h8-9,11-12,30-32,36-38,42,53-54H,4-7,10,13-29H2,1-3H3,(H,45,51)(H,46,55)(H,59,60)(H,61,62)(H2,44,47,48)(H2,56,57,58)/p-4/b9-8-,12-11-/t32-,36-,37-,38+,42-/m1/s1
SMILESCCCCC/C=C\C/C=C\CCCCCCCCCCCC(=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/C43H74N7O17P3S/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/h8-9,11-12,30-32,36-38,42,53-54H,4-7,10,13-29H2,1-3H3,(H,45,51)(H,46,55)(H,59,60)(H,61,62)(H2,44,47,48)(H2,56,57,58)/b9-8-,12-11-/t32-,36-,37-,38+,42-/m1/s1 Image of MNXM1104537
SMILES (mnx)[CH3:1][CH2:4][CH2:5][CH2:6][CH2:7]/[CH:8]=[CH: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][CH2:22][CH2:23][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)10
in models (compartimentalized) 8
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:234412
chebi:234412
ZLXWEKYVHIYDIY-HCUKIJCOSA-J 		(13Z,16Z)-docosadienoyl-CoA
(13Z,16Z)-docosadienoyl-CoA(4-)
CoA 22:2(13Z,16Z)(4-)

seed.compound:cpd16448
seedM:cpd16448
ZLXWEKYVHIYDIY-HCUKIJCOSA-J 		(13Z,16Z)-Docosadi-13,16-enoyl-CoA

kegg.compound:C16645
keggC:C16645
ZLXWEKYVHIYDIY-HCUKIJCOSA-N 		(13Z,16Z)-Docosadienoyl-CoA
(13Z,16Z)-Docosadi-13,16-enoyl-CoA
13Z,16Z-Docosadienoyl-CoA

metacyc.compound:CPD-21828
metacycM:CPD-21828
ZLXWEKYVHIYDIY-HCUKIJCOSA-J 		(13Z,16Z)-docosa-13,16-dienoyl-CoA
(13Z,16Z)-docosadienoyl-CoA

bigg.metabolite:M00023
biggM:M00023
ZLXWEKYVHIYDIY-HCUKIJCOSA-J 		13Z,16Z-Docosadienoyl Coenzyme A

vmhM:M00023
vmhmetabolite:M00023
ZLXWEKYVHIYDIY-HCUKIJCOSA-J 		13Z,16Z-Docosadienoyl Coenzyme A
{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-2-({[({[(3R)-3-{[2-({2-[(13Z,16Z)-docosa-13,16-dienoylsulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-3-hydroxy-2,2-dimethylpropoxy](hydroxy)phosp
hmdb:HMDB0062220
ZLXWEKYVHIYDIY-HCUKIJCOSA-N 		13Z,16Z-docosadienoyl-CoA
(13Z,16Z)-Docosadi-13,16-enoyl-CoA
(13Z,16Z)-docosadienoyl-CoA
(13Z,16Z)-docosadienoyl-coenzyme A
13Z,16Z-Docosadienoyl-CoA
CoA(22:2(13Z,16Z))
Docosadienoyl-CoA
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[({[(3R)-3-{[2-({2-[(13Z,16Z)-docosa-13,16-dienoylsulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-3-hydroxy-2,2-dimethylpropoxy(hydroxy)phosphoryl]oxy(hydroxy)phosphoryl}oxy)methyl]-4-hydroxyoxolan-3-yl]oxyphosphonic acid
docosadienoyl-coenzyme A
{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-2-({[({[(3R)-3-{[2-({2-[(13Z,16Z)-docosa-13,16-dienoylsulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-3-hydroxy-2,2-dimethylpropoxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]oxy}methyl)-4-hydroxyoxolan-3-yl]oxy}phosphonic acid

lipidmaps:LMFA07050037
lipidmapsM:LMFA07050037
ZLXWEKYVHIYDIY-HCUKIJCOSA-N 		CoA(22:2(13Z,16Z))
13Z,16Z-docosadienoyl-CoA
CoA 22:2

hmdb:HMDB62220
biggM:M_M00023
keggC:M_C16645
seedM:M_cpd16448
vmhM:M_M00023 		secondary/obsolete/fantasy identifier