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eicosanoyl-CoA

PropertiesImage
MNX_IDMNXM1103962 Image of MNXM1103962
referencechebi:57380
formulaC41H70N7O17P3S
global charge-4
mol weight1058.032
InChIKeyJYLSVNBJLYCSSW-IBYUJNRCSA-J
InChIInChI=1S/C41H74N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h28-30,34-36,40,51-52H,4-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/p-4/t30-,34-,35-,36+,40-/m1/s1
SMILESCCCCCCCCCCCCCCCCCCCC(=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/C41H74N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h28-30,34-36,40,51-52H,4-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/t30-,34-,35-,36+,40-/m1/s1 Image of MNXM1103962
SMILES (mnx)[C@@H:1]1([CH:38]2[C:39]3=[C:41]([N:43]=[CH:40]2)[N:44]([NH2:47])=[N:46][N:45]=[N:42]3)[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][O:50](=[O:49])[O:51][O:52][O:53][O:54][O:55][O:56][O:57][O:58][O:59][O:60][O:61][O:62][O:63][O:64][O:65][PH:66][PH:67][PH:68][SH:69])=[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)64
in models (compartimentalized) 47
Similar chemical compounds in external resources
IdentifierDescription

reactome:R-ALL-548794
reactomeM:R-ALL-548794
CHEBI:57380
chebi:57380
JYLSVNBJLYCSSW-IBYUJNRCSA-J 		eicosanoyl-CoA
3'-phosphonatoadenosine 5'-(3-{(3R)-3-hydroxy-4-[(3-{[2-(icosanoylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-2,2-dimethyl-4-oxobutyl} diphosphate)
eicosanoyl-CoA(4-)
icosanoyl-CoA(4-)

lipidmaps:LMFA07050329
lipidmapsM:LMFA07050329
JYLSVNBJLYCSSW-IBYUJNRCSA-N 		Arachidoyl-CoA
CoA 20:0
Eicosanoyl-CoA
icosanoyl-CoA

bigg.metabolite:arachcoa
biggM:arachcoa
JYLSVNBJLYCSSW-IBYUJNRCSA-J 		Arachidyl coenzyme A
hmdb:HMDB0004258
JYLSVNBJLYCSSW-IBYUJNRCSA-N 		Eicosanoyl-CoA
Arachidinoyl-CoA
Arachidinoyl-coenzyme A
Arachidoyl coenzyme A
Arachidoyl-CoA
Arachidoyl-coenzyme A
Arachidyl CoA
Arachidyl coenzyme A
CoA(20:0)
Eicosanoyl coenzyme A
Eicosanoyl-coenzyme A
Eicosyl-CoA
Eicosyl-coenzyme A
Icosanoyl-CoA
eicosanoyl-coa
{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[(3R)-3-hydroxy-3-[(2-{[2-(icosanoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]-2,2-dimethylpropoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid

sabiork.compound:2363
sabiorkM:2363
kegg.compound:C02041
keggC:C02041
JYLSVNBJLYCSSW-IBYUJNRCSA-N 		Eicosanoyl-CoA
Arachidoyl-CoA
Icosanoyl-CoA

seed.compound:cpd01393
seedM:cpd01393
JYLSVNBJLYCSSW-IBYUJNRCSA-J 		Icosanoyl-CoA
Arachidoyl-CoA
Eicosanoyl-CoA
arachidoyl-CoA
eicosanoyl-CoA
icosanoyl-CoA

metacyc.compound:CPD-9965
metacycM:CPD-9965
JYLSVNBJLYCSSW-IBYUJNRCSA-J 		arachidoyl-CoA
ArachCoA
eicosanoyl-CoA
icosanoyl-CoA

vmhM:arachcoa
vmhM:arachcoa
vmhmetabolite:arachcoa
vmhmetabolite:arachcoa
JYLSVNBJLYCSSW-IBYUJNRCSA-J 		arachidyl coenzyme A
{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[(3R)-3-hydroxy-3-[(2-{[2-(icosanoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]-2,2-dimethylpropoxy]phosphoryl}

SLM:000000485
slm:000000485
JYLSVNBJLYCSSW-IBYUJNRCSA-J 		eicosanoyl-CoA

CHEBI:15527
chebi:15527
JYLSVNBJLYCSSW-IBYUJNRCSA-N 		icosanoyl-CoA
3'-phosphoadenosine 5'-(3-{(3R)-3-hydroxy-4-[(3-{[2-(icosanoylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-2,2-dimethyl-4-oxobutyl} dihydrogen diphosphate)
Arachidoyl-CoA
Eicosanoyl-CoA
arachidoyl-CoA
eicosanoyl-CoA

hmdb:HMDB04258
chebi:14432
chebi:23900
chebi:4763
biggM:M_arachcoa
keggC:M_C02041
seedM:M_cpd01393
vmhM:M_arachcoa 		secondary/obsolete/fantasy identifier