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hexacosanoyl-CoA

PropertiesImage
MNX_IDMNXM1103880 Image of MNXM1103880
referencechebi:64868
formulaC47H82N7O17P3S
global charge-4
mol weight1142.194
InChIKeyFHLYYFPJDVYWQH-CPIGOPAHSA-J
InChIInChI=1S/C47H86N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-38(56)75-31-30-49-37(55)28-29-50-45(59)42(58)47(2,3)33-68-74(65,66)71-73(63,64)67-32-36-41(70-72(60,61)62)40(57)46(69-36)54-35-53-39-43(48)51-34-52-44(39)54/h34-36,40-42,46,57-58H,4-33H2,1-3H3,(H,49,55)(H,50,59)(H,63,64)(H,65,66)(H2,48,51,52)(H2,60,61,62)/p-4/t36-,40-,41-,42+,46-/m1/s1
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCC(=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/C47H86N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-38(56)75-31-30-49-37(55)28-29-50-45(59)42(58)47(2,3)33-68-74(65,66)71-73(63,64)67-32-36-41(70-72(60,61)62)40(57)46(69-36)54-35-53-39-43(48)51-34-52-44(39)54/h34-36,40-42,46,57-58H,4-33H2,1-3H3,(H,49,55)(H,50,59)(H,63,64)(H,65,66)(H2,48,51,52)(H2,60,61,62)/t36-,40-,41-,42+,46-/m1/s1 Image of MNXM1103880
SMILES (mnx)[C@@H:1]1([CH:38]2[c:39]3[c:41]([c:44]([CH3:47])[cH:46][cH:45][cH:42]3)[CH:43]=[CH:40]2)[CH2:2][C@H:4]([CH2:32][CH2:25][C:31]([CH2:24][C: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][NH:48][N:50](=[NH:49])[NH:51][NH:52][NH:53][NH:54][O:55][O:56][O:57][O:58][O:59][O:60][O:66][O:67][O:70][O:71][PH:72][PH:73][O:68][O:69][O:61][O:62][O:63][O:64][O:65][PH:74][SH:75])=[CH2:11])=[CH2:15])[CH3:22])(=[CH2:26])[CH3:27])(=[CH2:28])[CH3:29])[C@@H:5]([CH2:33][C:36]([CH3:34])([CH3:35])=[CH2:37])[CH:3]1[CH3:6]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)35
in models (compartimentalized) 23
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:64868
chebi:64868
FHLYYFPJDVYWQH-CPIGOPAHSA-J 		hexacosanoyl-CoA
26:0 CoA(4-)
3'-phosphonatoadenosine 5'-(3-{(3R)-3-hydroxy-4-[(3-{[2-(hexacosanoylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-2,2-dimethyl-4-oxobutyl} diphosphate)
C26:0-CoA(4-)
C26:0-coenzyme A(4-)
cerotoyl-CoA(4-)
cerotoyl-coenzyme A(4-)
hexacosanoyl-CoA(4-)
hexacosanoyl-coenzyme A(4-)

lipidmaps:LMFA07050327
lipidmapsM:LMFA07050327
FHLYYFPJDVYWQH-CPIGOPAHSA-N 		Cerotoyl-CoA
C26:0-CoA
C26:0-coenzyme A
CoA 26:0
Hexacosanoyl-CoA
cerotoyl-coenzyme A
hexacosanoyl-CoA (N-C26:0CoA)
hexacosanoyl-coenzyme A

kegg.compound:C21932
keggC:C21932
FHLYYFPJDVYWQH-CPIGOPAHSA-N 		Cerotoyl-CoA
Hexacosanoyl-CoA

bigg.metabolite:hexccoa
biggM:hexccoa
FHLYYFPJDVYWQH-CPIGOPAHSA-J 		Hexacosanoyl CoA n C260CoA

sabiork.compound:20025
sabiorkM:20025
FHLYYFPJDVYWQH-CPIGOPAHSA-N 		Hexacosanoyl-CoA

vmhM:hexccoa
vmhM:hexccoa
vmhmetabolite:hexccoa
vmhmetabolite:hexccoa
FHLYYFPJDVYWQH-CPIGOPAHSA-J 		Hexacosanoyl-CoA (n-C26:0CoA)
4-[(1R)-2-amino-1-hydroxyethyl]benzene-1,2-diol
hmdb:HMDB0006459
FHLYYFPJDVYWQH-CPIGOPAHSA-N 		Hexacosanoyl-CoA
C26:0-CoA
C26:0-coenzyme A
Cerotoyl-CoA
Cerotoyl-coenzyme A
CoA(26:0)
Hexacosanoyl-CoA (N-C26:0CoA)
Hexacosanoyl-coenzyme A
cerotoyl-coa
{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-2-({[({[(3R)-3-[(2-{[2-(hexacosanoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]-3-hydroxy-2,2-dimethylpropoxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]oxy}methyl)-4-hydroxyoxolan-3-yl]oxy}phosphonic acid

seed.compound:cpd26581
seedM:cpd26581
FHLYYFPJDVYWQH-CPIGOPAHSA-J 		cerotoyl-CoA
cerotoyl-coa

metacyc.compound:CPD1G-277
metacycM:CPD1G-277
FHLYYFPJDVYWQH-CPIGOPAHSA-J 		cerotoyl-CoA
hexacosanoyl-CoA

SLM:000000385
slm:000000385
FHLYYFPJDVYWQH-CPIGOPAHSA-J 		hexacosanoyl-CoA

reactome:R-ALL-390260
reactomeM:R-ALL-390260
reactome:R-ALL-390394
reactomeM:R-ALL-390394
CHEBI:52966
chebi:52966
FHLYYFPJDVYWQH-CPIGOPAHSA-N 		hexacosanoyl-CoA
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-({2-[(hexacosanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}butyl] dihydrogen diphosphate}
C26:0-CoA
C26:0-coenzyme A
cerotoyl-CoA
cerotoyl-coenzyme A
hexacosanoyl-CoA (N-C26:0CoA)
hexacosanoyl-coenzyme A

hmdb:HMDB06459
biggM:M_hexccoa
keggC:M_C21932
seedM:M_cpd26581
vmhM:M_hexccoa 		secondary/obsolete/fantasy identifier