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(S)-3-hydroxy-(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosahexaenoyl-CoA

PropertiesImage
MNX_IDMNXM162515 Image of MNXM162515
referencechebi:76356
formulaC45H66N7O18P3S
global charge-4
mol weight1118.043
InChIKeyJJCGUWRDULVWQG-DRXNPIJBSA-J
InChIInChI=1S/C45H70N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-33(53)28-36(55)74-27-26-47-35(54)24-25-48-43(58)40(57)45(2,3)30-67-73(64,65)70-72(62,63)66-29-34-39(69-71(59,60)61)38(56)44(68-34)52-32-51-37-41(46)49-31-50-42(37)52/h5-6,8-9,11-12,14-15,17-18,20-21,31-34,38-40,44,53,56-57H,4,7,10,13,16,19,22-30H2,1-3H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/p-4/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-/t33-,34+,38+,39+,40-,44+/m0/s1
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC[C@H](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/C45H70N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-33(53)28-36(55)74-27-26-47-35(54)24-25-48-43(58)40(57)45(2,3)30-67-73(64,65)70-72(62,63)66-29-34-39(69-71(59,60)61)38(56)44(68-34)52-32-51-37-41(46)49-31-50-42(37)52/h5-6,8-9,11-12,14-15,17-18,20-21,31-34,38-40,44,53,56-57H,4,7,10,13,16,19,22-30H2,1-3H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-/t33-,34+,38+,39+,40-,44+/m0/s1 Image of MNXM162515
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]/[CH:20]=[CH:21]\[CH2:22][CH2:23][C@@H:33]([CH2:28][C:36](=[O:55])[S:74][CH2:27][CH2:26][N:47]=[C:35]([CH2:24][CH2:25][N:48]=[C:43]([C@@H:40]([C:45]([CH3:2])([CH3:3])[CH2:30][O:67][P:73]([OH:64])(=[O:65])[O:70][P:72]([OH:62])(=[O:63])[O:66][CH2:29][C@@H:34]1[C@@H:39]([O:69][P:71]([OH:59])([OH:60])=[O:61])[C@@H:38]([OH:56])[C@H:44]([N:52]2[CH:32]=[N:51][C:37]3=[C:41]([NH2:46])[N:49]=[CH:31][N:50]=[C:42]32)[O:68]1)[OH:57])[OH:58])[OH:54])[OH:53]
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:76356
chebi:76356
JJCGUWRDULVWQG-DRXNPIJBSA-J 		(S)-3-hydroxy-(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosahexaenoyl-CoA
(3S,6Z,9Z,12Z,15Z,18Z,21Z)-3-hydroxytetracosahexaenoyl-CoA(4-)
(3S,6Z,9Z,12Z,15Z,18Z,21Z)-3-hydroxytetracosahexaenoyl-coenzyme A(4-)
(S)-3-OH-C24:6-CoA(4-)
(S)-3-hydroxy-(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosahexaenoyl-CoA(4-)
(S)-3-hydroxy-(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosahexaenoyl-coenzyme A(4-)

vmhM:CE4825
vmhmetabolite:CE4825
JJCGUWRDULVWQG-DRXNPIJBSA-J 		(3S)-hydroxy-tetracosa-6,9,12,15,18,21-all-cis-hexaenoyl-CoA
{[5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({[hydroxy(3-hydroxy-3-{[2-({2-[(3-hydroxytetracosa-6,9,12,15,18,21-hexaenoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-2,2-dimethyl

seed.compound:cpd33452
seedM:cpd33452
JJCGUWRDULVWQG-DRXNPIJBSA-J 		(3S,6Z,9Z,12Z,15Z,18Z,21Z)-3-hydroxytetracosa-6,9,12,15,18,21-hexaenoyl-CoA
(3S,6Z,9Z,12Z,15Z,18Z,21Z)-3-hydroxytetracosahexaenoyl-CoA

metacyc.compound:CPD-17387
metacycM:CPD-17387
JJCGUWRDULVWQG-DRXNPIJBSA-J 		(3S,6Z,9Z,12Z,15Z,18Z,21Z)-3-hydroxytetracosahexaenoyl-CoA
(3S,6Z,9Z,12Z,15Z,18Z,21Z)-3-hydroxytetracosa-6,9,12,15,18,21-hexaenoyl-CoA

CHEBI:76446
chebi:76446
JJCGUWRDULVWQG-DRXNPIJBSA-N 		(3S,6Z,9Z,12Z,15Z,18Z,21Z)-3-hydroxytetracosahexaenoyl-CoA
(3S,6Z,9Z,12Z,15Z,18Z,21Z)-3-hydroxytetracosahexaenoyl-coenzyme A
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-[(2-{[(3S,6Z,9Z,12Z,15Z,18Z,21Z)-3-hydroxytetracosa-6,9,12,15,18,21-hexaenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)butyl] dihydrogen diphosphate}

seedM:M_cpd33452
vmhM:M_CE4825 		secondary/obsolete/fantasy identifier