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4,8,12-trimethyltridecanoyl-CoA

MNXM4355 is deprecated and here replaced by MNXM1104495
!!! Alternative mappings exist !!!
PropertiesImage
MNX_IDMNXM1104495 Image of MNXM1104495
referencechebi:57351
formulaC37H62N7O17P3S
global charge-4
mol weight1001.924
InChIKeyZYUOZFCHODHLHG-LEJRVOBCSA-J
InChIInChI=1S/C37H66N7O17P3S/c1-23(2)9-7-10-24(3)11-8-12-25(4)13-14-28(46)65-18-17-39-27(45)15-16-40-35(49)32(48)37(5,6)20-58-64(55,56)61-63(53,54)57-19-26-31(60-62(50,51)52)30(47)36(59-26)44-22-43-29-33(38)41-21-42-34(29)44/h21-26,30-32,36,47-48H,7-20H2,1-6H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/p-4/t24?,25?,26-,30-,31-,32+,36-/m1/s1
SMILESCC(C)CCCC(C)CCCC(C)CCC(=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/C37H66N7O17P3S/c1-23(2)9-7-10-24(3)11-8-12-25(4)13-14-28(46)65-18-17-39-27(45)15-16-40-35(49)32(48)37(5,6)20-58-64(55,56)61-63(53,54)57-19-26-31(60-62(50,51)52)30(47)36(59-26)44-22-43-29-33(38)41-21-42-34(29)44/h21-26,30-32,36,47-48H,7-20H2,1-6H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/t24?,25?,26-,30-,31-,32+,36-/m1/s1 Image of MNXM1104495
SMILES (mnx)[CH3:1][CH:23]([CH3:2])[CH2:9][CH2:7][CH2:10][CH:24]([CH3:3])[CH2:11][CH2:8][CH2:12][CH:25]([CH3:4])[CH2:13][CH2:14][C:28](=[O:46])[S:65][CH2:18][CH2:17][N:39]=[C:27]([CH2:15][CH2:16][N:40]=[C:35]([C@@H:32]([C:37]([CH3:5])([CH3:6])[CH2:20][O:58][P:64]([OH:55])(=[O:56])[O:61][P:63]([OH:53])(=[O:54])[O:57][CH2:19][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:22]=[N:43][C:29]3=[C:33]([NH2:38])[N:41]=[CH:21][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)5
in models (compartimentalized) 4
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:57351
chebi:57351
ZYUOZFCHODHLHG-LEJRVOBCSA-J 		4,8,12-trimethyltridecanoyl-CoA
3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(4,8,12-trimethyltridecanoyl)sulfanyl]ethyl}amino)propyl]amino}butyl] diphosphate}
4,8,12-trimethyltridecanoyl-CoA tetraanion
4,8,12-trimethyltridecanoyl-CoA(4-)
4,8,12-trimethyltridecanoyl-coenzyme A(4-)

bigg.metabolite:tmtrdcoa
biggM:tmtrdcoa
ZYUOZFCHODHLHG-LEJRVOBCSA-J 		4,8,12-Trimethyl Tridecanoyl Coenzyme A

kegg.compound:C07296
keggC:C07296
ZYUOZFCHODHLHG-LEJRVOBCSA-N 		4,8,12-Trimethyltridecanoyl-CoA

seed.compound:cpd04507
seedM:cpd04507
ZYUOZFCHODHLHG-LEJRVOBCSA-J 		4,8,12-Trimethyltridecanoyl-CoA
4,8,12-trimethyltridecanoyl-CoA
[5-[(6-amino-9H-purin-9-yl)]-4-hydroxy-2-[[hydroxy-[hydroxy-[3- hydroxy-2,2-dimethyl-3-[2-[2-(4,8,12- trimethyltridecanoylsulfanyl)ethylcarbamoyl]ethylcarbamoyl] propoxy]-phosphinoyl]oxy-phosphinoyl]oxymethyl]tetrahydrofuran- 3-yl]oxyphosphonic acid

vmhM:tmtrdcoa
vmhmetabolite:tmtrdcoa
ZYUOZFCHODHLHG-LEJRVOBCSA-J 		4,8,12-trimethyl tridecanoylcoa
(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-{[

reactome:R-ALL-390002
reactomeM:R-ALL-390002
CHEBI:15495
chebi:15495
ZYUOZFCHODHLHG-LEJRVOBCSA-N 		4,8,12-trimethyltridecanoyl-CoA
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(4,8,12-trimethyltridecanoyl)sulfanyl]ethyl}amino)propyl]amino}butyl] dihydrogen diphosphate}
4,8,12-TMTD-CoA
4,8,12-Trimethyltridecanoyl-CoA
4,8,12-trimethyltridecanoyl-coenzyme A
4,8,12-trimethyltridecylyl-CoA
4,8,12-trimethyltridecylyl-coenzyme A

lipidmaps:LMFA07050259
lipidmapsM:LMFA07050259
ZYUOZFCHODHLHG-LEJRVOBCSA-N 		4,8,12-trimethyltridecanoyl-CoA
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(4,8,12-trimethyltridecanoyl)sulfanyl]ethyl}amino)propyl]amino}butyl] dihydrogen diphosphate}
4,8,12-TMTD-CoA
4,8,12-trimethyltridecanoyl-coenzyme A
4,8,12-trimethyltridecylyl-CoA
4,8,12-trimethyltridecylyl-coenzyme A
CoA 16:0

metacyc.compound:4812-TRIMETHYLTRIDECANOYL-COA
metacycM:4812-TRIMETHYLTRIDECANOYL-COA
ZYUOZFCHODHLHG-LEJRVOBCSA-J 		4,8,12-trimethyltridecanoyl-CoA
[5-[(6-amino-9H-purin-9-yl)]-4-hydroxy-2-[[hydroxy-[hydroxy-[3- hydroxy-2,2-dimethyl-3-[2-[2-(4,8,12- trimethyltridecanoylsulfanyl)ethylcarbamoyl]ethylcarbamoyl] propoxy]-phosphinoyl]oxy-phosphinoyl]oxymethyl]tetrahydrofuran- 3-yl]oxyphosphonic acid

chebi:11928
chebi:1757
chebi:20281
biggM:M_tmtrdcoa
keggC:M_C07296
seedM:M_cpd04507
vmhM:M_tmtrdcoa 		secondary/obsolete/fantasy identifier