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4-(trimethylamino)butanoyl-CoA

MNXM5762 is deprecated and here replaced by MNXM738399
!!! Alternative mappings exist !!!
PropertiesImage
MNX_IDMNXM738399 Image of MNXM738399
referencechebi:61513
formulaC28H46N8O17P3S
global charge-3
mol weight891.704
InChIKeyQAMRRBGWSPTAEJ-SVHODSNWSA-K
InChIInChI=1S/C28H49N8O17P3S/c1-28(2,23(40)26(41)31-9-8-18(37)30-10-12-57-19(38)7-6-11-36(3,4)5)14-50-56(47,48)53-55(45,46)49-13-17-22(52-54(42,43)44)21(39)27(51-17)35-16-34-20-24(29)32-15-33-25(20)35/h15-17,21-23,27,39-40H,6-14H2,1-5H3,(H7-,29,30,31,32,33,37,41,42,43,44,45,46,47,48)/p-3/t17-,21-,22-,23+,27-/m1/s1
SMILESCC(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-])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCC[N+](C)(C)C
MNX internals
InChI (mnx)InChI=1/C28H49N8O17P3S/c1-28(2,23(40)26(41)31-9-8-18(37)30-10-12-57-19(38)7-6-11-36(3,4)5)14-50-56(47,48)53-55(45,46)49-13-17-22(52-54(42,43)44)21(39)27(51-17)35-16-34-20-24(29)32-15-33-25(20)35/h15-17,21-23,27,39-40H,6-14H2,1-5H3,(H7-,29,30,31,32,33,37,41,42,43,44,45,46,47,48)/t17-,21-,22-,23+,27-/m1/s1 Image of MNXM738399
SMILES (mnx)[CH3:1][C:28]([CH3:2])([CH2:14][O:50][P:56](=[O:47])([O-:48])[O:53][P:55]([OH:45])(=[O:46])[O:49][CH2:13][C@@H:17]1[C@@H:22]([O:52][P:54](=[O:42])([OH:43])[OH:44])[C@@H:21]([OH:39])[C@H:27]([N:35]2[CH:16]=[N:34][C:20]3=[C:24]([NH2:29])[N:32]=[CH:15][N:33]=[C:25]32)[O:51]1)[C@H:23]([C:26](=[N:31][CH2:9][CH2:8][C:18](=[N:30][CH2:10][CH2:12][S:57][C:19]([CH2:7][CH2:6][CH2:11][N+:36]([CH3:3])([CH3:4])[CH3:5])=[O:38])[OH:37])[OH:41])[OH:40]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)13
in models (compartimentalized) 4
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:61513
chebi:61513
QAMRRBGWSPTAEJ-SVHODSNWSA-K 		4-(trimethylamino)butanoyl-CoA
gamma-butyrobetaine-CoA
gamma-butyrobetainyl-CoA trianion
gamma-butyrobetainyl-CoA(3-)

kegg.compound:C20749
keggC:C20749
QAMRRBGWSPTAEJ-SVHODSNWSA-O 		4-Trimethylammoniobutanoyl-CoA
gamma-Butyrobetainyl-CoA

bigg.metabolite:bbtcoa
biggM:bbtcoa
QAMRRBGWSPTAEJ-SVHODSNWSA-K 		Gamma-butyrobetainyl-CoA

vmhM:bbtcoa
vmhmetabolite:bbtcoa
QAMRRBGWSPTAEJ-SVHODSNWSA-K 		gamma-butyrobetainyl-CoA

seed.compound:cpd15412
seedM:cpd15412
QAMRRBGWSPTAEJ-SVHODSNWSA-K 		gamma-butyrobetainyl-CoA
4-(trimethylammonio)butanoayl-CoA
4-Trimethylammoniobutanoyl-CoA
bbtcoa
gamma-Butyrobetainyl-CoA
gamma-butyrobetaine-CoA

metacyc.compound:GAMMA-BUTYROBETAINYL-COA
metacycM:GAMMA-BUTYROBETAINYL-COA
QAMRRBGWSPTAEJ-SVHODSNWSA-K 		gamma-butyrobetainyl-CoA
4-(trimethylammonio)butanoayl-CoA
gamma-butyrobetaine-CoA

CHEBI:61517
chebi:61517
lipidmaps:LMFA07050321
lipidmapsM:LMFA07050321
QAMRRBGWSPTAEJ-SVHODSNWSA-O 		gamma-butyrobetainyl-CoA
4-trimethylammoniobutanoyl-CoA
4-trimethylammoniobutanoyl-coenzyme A
gamma-butyrobetainyl-coenzyme A

biggM:M_bbtcoa
keggC:M_C20749
seedM:M_cpd15412
vmhM:M_bbtcoa 		secondary/obsolete/fantasy identifier