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(2E,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl-CoA

MNXM97365 is deprecated and replaced by MNXM730934
PropertiesImage
MNX_IDMNXM730934 Image of MNXM730934
referencechebi:76461
formulaC43H62N7O17P3S
global charge-4
mol weight1073.99
InChIKeyHGVXUTAEZALTIG-HKHRKLHHSA-J
InChIInChI=1S/C43H66N7O17P3S/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/h5-6,8-9,11-12,14-15,17-18,22-23,30-32,36-38,42,53-54H,4,7,10,13,16,19-21,24-29H2,1-3H3,(H,45,51)(H,46,55)(H,59,60)(H,61,62)(H2,44,47,48)(H2,56,57,58)/p-4/b6-5-,9-8-,12-11-,15-14-,18-17-,23-22+/t32-,36-,37-,38+,42-/m1/s1
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC/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/C43H66N7O17P3S/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/h5-6,8-9,11-12,14-15,17-18,22-23,30-32,36-38,42,53-54H,4,7,10,13,16,19-21,24-29H2,1-3H3,(H,45,51)(H,46,55)(H,59,60)(H,61,62)(H2,44,47,48)(H2,56,57,58)/b6-5-,9-8-,12-11-,15-14-,18-17-,23-22+/t32-,36-,37-,38+,42-/m1/s1 Image of MNXM730934
SMILES (mnx)[CH3:1][CH2:4]/[CH:5]=[CH:6]\[CH2:7]/[CH:8]=[CH:9]\[CH2:10]/[CH:11]=[CH:12]\[CH2:13]/[CH:14]=[CH:15]\[CH2:16]/[CH:17]=[CH:18]\[CH2:19][CH2:20][CH2:21]/[CH:22]=[CH: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)6
in models (compartimentalized) 3
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:76461
chebi:76461
HGVXUTAEZALTIG-HKHRKLHHSA-J 		(2E,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl-CoA
(2E,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl-CoA(4-)
(2E,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl-coenzyme A(4-)
2trans,7cis,10cis,13cis,16cis,19cis-docosahexaenoyl-CoA(4-)
3'-phosphonatoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(2E,7Z,10Z,13Z,16Z,19Z)-docosa-2,7,10,13,16,19-hexaenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}

SLM:000389636
slm:000389636
HGVXUTAEZALTIG-HKHRKLHHSA-J 		(2E,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl-CoA

metacyc.compound:CPD-14425
metacycM:CPD-14425
HGVXUTAEZALTIG-HKHRKLHHSA-J 		(2E,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl-CoA
(2E,7Z,10Z,13Z,16Z,19Z)-docosa-2,7,10,13,16,19-hexaenoyl-CoA
docosapentaenoyl-2-enoyl-CoA

CHEBI:76643
chebi:76643
HGVXUTAEZALTIG-HKHRKLHHSA-N 		(2E,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl-CoA
(2E,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl-coenzyme A
3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(2E,7Z,10Z,13Z,16Z,19Z)-docosa-2,7,10,13,16,19-hexaenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}

bigg.metabolite:CE4821
biggM:CE4821
vmhM:CE4821
vmhmetabolite:CE4821
HGVXUTAEZALTIG-HKHRKLHHSA-J 		2-trans-7,10,13,16,19-all-cis-docosahexaenoyl-CoA

lipidmaps:LMFA07050443
lipidmapsM:LMFA07050443
HGVXUTAEZALTIG-HKHRKLHHSA-N 		2E,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl-CoA
2E,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl-CoA
CoA 22:6

seed.compound:cpd28755
seedM:cpd28755
HGVXUTAEZALTIG-HKHRKLHHSA-J 		docosapentaenoyl-2-enoyl-CoA
(2E,7Z,10Z,13Z,16Z,19Z)-docosa-2,7,10,13,16,19-hexaenoyl-CoA
(2E,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl-CoA

biggM:M_CE4821
seedM:M_cpd28755
vmhM:M_CE4821 		secondary/obsolete/fantasy identifier