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7-methyl-3-oxooct-6-enoyl-CoA

MNXM3199 is deprecated and here replaced by MNXM733979
!!! Alternative mappings exist !!!
PropertiesImage
MNX_IDMNXM733979 Image of MNXM733979
referencechebi:71410
formulaC30H44N7O18P3S
global charge-4
mol weight915.702
InChIKeyLPMIXVANMSEERY-FUEUKBNZSA-J
InChIInChI=1S/C30H48N7O18P3S/c1-17(2)6-5-7-18(38)12-21(40)59-11-10-32-20(39)8-9-33-28(43)25(42)30(3,4)14-52-58(49,50)55-57(47,48)51-13-19-24(54-56(44,45)46)23(41)29(53-19)37-16-36-22-26(31)34-15-35-27(22)37/h6,15-16,19,23-25,29,41-42H,5,7-14H2,1-4H3,(H,32,39)(H,33,43)(H,47,48)(H,49,50)(H2,31,34,35)(H2,44,45,46)/p-4/t19-,23-,24-,25+,29-/m1/s1
SMILESCC(C)=CCCC(=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/C30H48N7O18P3S/c1-17(2)6-5-7-18(38)12-21(40)59-11-10-32-20(39)8-9-33-28(43)25(42)30(3,4)14-52-58(49,50)55-57(47,48)51-13-19-24(54-56(44,45)46)23(41)29(53-19)37-16-36-22-26(31)34-15-35-27(22)37/h6,15-16,19,23-25,29,41-42H,5,7-14H2,1-4H3,(H,32,39)(H,33,43)(H,47,48)(H,49,50)(H2,31,34,35)(H2,44,45,46)/t19-,23-,24-,25+,29-/m1/s1 Image of MNXM733979
SMILES (mnx)[CH3:1][C:17]([CH3:2])=[CH:6][CH2:5][CH2:7][C:18]([CH2:12][C:21](=[O:40])[S:59][CH2:11][CH2:10][N:32]=[C:20]([CH2:8][CH2:9][N:33]=[C:28]([C@@H:25]([C:30]([CH3:3])([CH3:4])[CH2:14][O:52][P:58]([OH:49])(=[O:50])[O:55][P:57]([OH:47])(=[O:48])[O:51][CH2:13][C@@H:19]1[C@@H:24]([O:54][P:56]([OH:44])([OH:45])=[O:46])[C@@H:23]([OH:41])[C@H:29]([N:37]2[CH:16]=[N:36][C:22]3=[C:26]([NH2:31])[N:34]=[CH:15][N:35]=[C:27]32)[O:53]1)[OH:42])[OH:43])[OH:39])=[O:38]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)2
in models (compartimentalized) 2
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:71410
chebi:71410
LPMIXVANMSEERY-FUEUKBNZSA-J 		7-methyl-3-oxooct-6-enoyl-CoA
3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-{[3-({2-[(7-methyl-3-oxooct-6-enoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-4-oxobutyl] diphosphate}
3-oxo-7-methyloct-6-enoyl-CoA(4-)
3-oxo-7-methyloct-6-enoyl-coenzyme A(4-)
7-methyl-3-oxooct-6-enoyl-CoA(4-)
7-methyl-3-oxooct-6-enoyl-coenzyme A(4-)

vmhM:7moonlcoa
vmhmetabolite:7moonlcoa
LPMIXVANMSEERY-FUEUKBNZSA-N 		7-Methyl-3-oxo-6-octenoyl-CoA
hmdb:HMDB0060421
LPMIXVANMSEERY-FUEUKBNZSA-N 		7-Methyl-3-oxo-6-octenoyl-CoA
(2R)-4-({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-N-[2-({2-[(7-methyl-3-oxooct-6-enoyl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidic acid
(2R)-4-[({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-2-hydroxy-3,3-dimethyl-N-[2-({2-[(7-methyl-3-oxooct-6-enoyl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidic acid

kegg.compound:C16466
keggC:C16466
LPMIXVANMSEERY-FUEUKBNZSA-N 		7-Methyl-3-oxo-6-octenoyl-CoA
7-Methyl-3-oxooct-6-enoyl-CoA

seed.compound:cpd15170
seedM:cpd15170
LPMIXVANMSEERY-FUEUKBNZSA-J 		7-Methyl-3-oxo-6-octenoyl-CoA
7-methyl-3-oxo-6-octenoyl-CoA
7-methyl-3-oxooct-6-enoyl-CoA

CHEBI:52043
chebi:52043
LPMIXVANMSEERY-FUEUKBNZSA-N 		7-methyl-3-oxooct-6-enoyl-CoA
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-{[3-({2-[(7-methyl-3-oxooct-6-enoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-4-oxobutyl] dihydrogen diphosphate}
7-Methyl-3-oxo-6-octenoyl-CoA

lipidmaps:LMFA07050276
lipidmapsM:LMFA07050276
LPMIXVANMSEERY-FUEUKBNZSA-N 		7-methyl-3-oxooct-6-enoyl-CoA
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-{[3-({2-[(7-methyl-3-oxooct-6-enoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-4-oxobutyl] dihydrogen diphosphate}
7-Methyl-3-oxo-6-octenoyl-CoA
CoA 9:2
O

metacyc.compound:CPD-12897
metacycM:CPD-12897
LPMIXVANMSEERY-FUEUKBNZSA-J 		7-methyl-3-oxooct-6-enoyl-CoA
7-methyl-3-oxo-6-octenoyl-CoA

hmdb:HMDB60421
keggC:M_C16466
seedM:M_cpd15170
vmhM:M_7moonlcoa 		secondary/obsolete/fantasy identifier