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hexanoyl-CoA

PropertiesImage
MNX_IDMNXM1103616 Image of MNXM1103616
referencechebi:62620
formulaC27H42N7O17P3S
global charge-4
mol weight861.654
InChIKeyOEXFMSFODMQEPE-HDRQGHTBSA-J
InChIInChI=1S/C27H46N7O17P3S/c1-4-5-6-7-18(36)55-11-10-29-17(35)8-9-30-25(39)22(38)27(2,3)13-48-54(45,46)51-53(43,44)47-12-16-21(50-52(40,41)42)20(37)26(49-16)34-15-33-19-23(28)31-14-32-24(19)34/h14-16,20-22,26,37-38H,4-13H2,1-3H3,(H,29,35)(H,30,39)(H,43,44)(H,45,46)(H2,28,31,32)(H2,40,41,42)/p-4/t16-,20-,21-,22+,26-/m1/s1
SMILESCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]
MNX internals
InChI (mnx)InChI=1/C27H46N7O17P3S/c1-4-5-6-7-18(36)55-11-10-29-17(35)8-9-30-25(39)22(38)27(2,3)13-48-54(45,46)51-53(43,44)47-12-16-21(50-52(40,41)42)20(37)26(49-16)34-15-33-19-23(28)31-14-32-24(19)34/h14-16,20-22,26,37-38H,4-13H2,1-3H3,(H,29,35)(H,30,39)(H,43,44)(H,45,46)(H2,28,31,32)(H2,40,41,42)/t16-,20-,21-,22+,26-/m1/s1 Image of MNXM1103616
SMILES (mnx)[C@@H:1]1([O:38]2[O:39]3=[O:41]([O:43]=[O:40]2)[O:44]([OH:47])=[O:46][O:45]=[O:42]3)[CH2:2][C@H:4]([NH:32][CH2:25][N:31]([CH2:24][N:30]([CH2:23][CH2:17][C:19]([CH3:18])([CH3:20])[C@@H:21]([C:16]([CH2:14][CH2:12][CH2:13][C:10]([CH2:9][CH2:7][CH2:8][O:48][O:50](=[O:49])[O:51][PH:52][PH:53][PH:54][SH:55])=[CH2:11])=[CH2:15])[CH3:22])(=[CH2:26])[CH3:27])(=[NH:28])[NH2:29])[C@@H:5]([NH:33][O:36]([NH2:34])([OH:35])=[O:37])[CH:3]1[CH3:6]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)65
in models (compartimentalized) 42
Similar chemical compounds in external resources
IdentifierDescription

reactome:R-ALL-77326
reactomeM:R-ALL-77326
CHEBI:62620
chebi:62620
OEXFMSFODMQEPE-HDRQGHTBSA-J 		hexanoyl-CoA
3'-phosphonatoadenosine 5'-(3-{(3R)-3-hydroxy-4-[(3-{[2-(hexanoylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-2,2-dimethyl-4-oxobutyl} diphosphate)
caproyl-CoA(4-)
hexanoyl-CoA(4-)
hexanoyl-coenzyme A

sabiork.compound:2747
sabiorkM:2747
kegg.compound:C05270
keggC:C05270
OEXFMSFODMQEPE-HDRQGHTBSA-N 		Hexanoyl-CoA

bigg.metabolite:hxcoa
biggM:hxcoa
OEXFMSFODMQEPE-HDRQGHTBSA-J 		Hexanoyl-CoA (n-C6:0CoA)

vmhM:hxcoa
vmhM:hxcoa
vmhmetabolite:hxcoa
vmhmetabolite:hxcoa
OEXFMSFODMQEPE-HDRQGHTBSA-J 		Hexanoyl-CoA (n-C6:0CoA)
{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-2-({[({[(3R)-3-[(2-{[2-(hexanoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]-3-hydroxy-2,2-dimethylpropoxy](hydroxy)phosphoryl}oxy)(hydroxy)pho

vmhM:HC01409
vmhM:HC01409
vmhmetabolite:HC01409
vmhmetabolite:HC01409 		Hexanoyl-CoA
4-[(1R)-2-amino-1-hydroxyethyl]benzene-1,2-diol
hmdb:HMDB0002845
OEXFMSFODMQEPE-HDRQGHTBSA-N 		Hexanoyl-CoA
Caproyl-CoA
Caproyl-coenzyme A
CoA(6:0)
Hexanoyl-coenzyme A
N-Hexanoyl-CoA
N-Hexanoyl-coenzyme A
S-Hexanoyl-CoA
S-Hexanoyl-coenzym-a
S-Hexanoyl-coenzyme A
coenzyme A, S-Hexanoate
coenzyme A, S-Hexanoic acid
hexanoyl-coa
{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-2-({[({[(3R)-3-[(2-{[2-(hexanoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]-3-hydroxy-2,2-dimethylpropoxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]oxy}methyl)-4-hydroxyoxolan-3-yl]oxy}phosphonic acid

lipidmaps:LMFA07050328
lipidmapsM:LMFA07050328
OEXFMSFODMQEPE-HDRQGHTBSA-N 		Hexanoyl-CoA
CoA 6:0
Coenzyme A, S-hexanoate
Hexanoyl-CoA
Hexanoyl-coenzyme A
S-Hexanoyl-coenzym-A
S-hexanoyl-CoA
S-hexanoyl-coenzyme-A
caproyl-CoA
caproyl-coenzyme A
n-hexanoyl-CoA
n-hexanoyl-coenzyme A

seed.compound:cpd03124
seedM:cpd03124
OEXFMSFODMQEPE-HDRQGHTBSA-J 		Hexanoyl-CoA
Hexanoyl-CoA (n-C6:0CoA)
hexanoyl-CoA
hexanoyl-coenzyme A
hxcoa

SLM:000000705
slm:000000705
OEXFMSFODMQEPE-HDRQGHTBSA-J 		hexanoyl-CoA

CHEBI:27540
chebi:27540
OEXFMSFODMQEPE-HDRQGHTBSA-N 		hexanoyl-CoA
3'-phosphoadenosine 5'-(3-{(3R)-3-hydroxy-4-[(3-{[2-(hexanoylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-2,2-dimethyl-4-oxobutyl} dihydrogen diphosphate)
Coenzyme A, S-hexanoate
Hexanoyl-CoA
Hexanoyl-coenzyme A
S-Hexanoyl-coenzym-A
S-hexanoyl-CoA
S-hexanoyl-coenzyme-A
caproyl-CoA
caproyl-coenzyme A
n-hexanoyl-CoA
n-hexanoyl-coenzyme A

metacyc.compound:HEXANOYL-COA
metacycM:HEXANOYL-COA
OEXFMSFODMQEPE-HDRQGHTBSA-J 		hexanoyl-CoA
hexanoyl-coenzyme A

hmdb:HMDB02845
chebi:24575
chebi:43306
chebi:5703
biggM:M_hxcoa
keggC:M_C05270
seedM:M_cpd03124
vmhM:M_HC01409
vmhM:M_hxcoa 		secondary/obsolete/fantasy identifier