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docosanoyl-CoA

PropertiesImage
MNX_IDMNXM726559 Image of MNXM726559
referencechebi:65059
formulaC43H74N7O17P3S
global charge-4
mol weight1086.086
InChIKeyNDDZLVOCGALPLR-GNSUAQHMSA-J
InChIInChI=1S/C43H78N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(52)71-27-26-45-33(51)24-25-46-41(55)38(54)43(2,3)29-64-70(61,62)67-69(59,60)63-28-32-37(66-68(56,57)58)36(53)42(65-32)50-31-49-35-39(44)47-30-48-40(35)50/h30-32,36-38,42,53-54H,4-29H2,1-3H3,(H,45,51)(H,46,55)(H,59,60)(H,61,62)(H2,44,47,48)(H2,56,57,58)/p-4/t32-,36-,37-,38+,42-/m1/s1
SMILESCCCCCCCCCCCCCCCCCCCCCC(=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/C43H78N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(52)71-27-26-45-33(51)24-25-46-41(55)38(54)43(2,3)29-64-70(61,62)67-69(59,60)63-28-32-37(66-68(56,57)58)36(53)42(65-32)50-31-49-35-39(44)47-30-48-40(35)50/h30-32,36-38,42,53-54H,4-29H2,1-3H3,(H,45,51)(H,46,55)(H,59,60)(H,61,62)(H2,44,47,48)(H2,56,57,58)/t32-,36-,37-,38+,42-/m1/s1 Image of MNXM726559
SMILES (mnx)[C@@H:1]1([CH:38]2[C:39]3=[C:41]([CH:43]=[CH:40]2)[N:44]([NH2:47])=[N:46][N:45]=[CH: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][N:50](=[NH: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][O:66][O:67][PH:68][PH:69][PH:70][SH:71])=[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)26
in models (compartimentalized) 28
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:65059
chebi:65059
NDDZLVOCGALPLR-GNSUAQHMSA-J 		docosanoyl-CoA
behenoyl-CoA(4-)
behenoyl-coenzyme A(4-)
docosanoyl-CoA(4-)
docosanoyl-coenzyme A(4-)

sabiork.compound:20020
sabiorkM:20020
NDDZLVOCGALPLR-GNSUAQHMSA-J 		Behenoyl-CoA

lipidmaps:LMFA07050289
lipidmapsM:LMFA07050289
NDDZLVOCGALPLR-GNSUAQHMSA-N 		Behenoyl-CoA
Behenyl-coenzyme A
CoA 22:0
Docosanoyl-CoA
behenoyl-coenzyme A
behenyl CoA
docosanoyl-coenzyme A

seed.compound:cpd16343
seedM:cpd16343
NDDZLVOCGALPLR-GNSUAQHMSA-J 		Behenoyl-CoA
Docosanoyl-CoA
behenoyl CoA
docosanoyl-CoA

bigg.metabolite:docoscoa
biggM:docoscoa
NDDZLVOCGALPLR-GNSUAQHMSA-J 		Docosanoyl Coenzyme A

kegg.compound:C16528
keggC:C16528
NDDZLVOCGALPLR-GNSUAQHMSA-N 		Docosanoyl-CoA
Behenoyl-CoA

SLM:000000587
slm:000000587
NDDZLVOCGALPLR-GNSUAQHMSA-J 		docosanoyl-CoA

reactome:R-ALL-5695963
reactomeM:R-ALL-5695963
CHEBI:65088
chebi:65088
NDDZLVOCGALPLR-GNSUAQHMSA-N 		docosanoyl-CoA
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-({2-[(docosanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}butyl] dihydrogen diphosphate}
Behenyl-coenzyme A
behenoyl-CoA
behenoyl-coenzyme A
behenyl CoA
docosanoyl-coenzyme A

metacyc.compound:CPD-10279
metacycM:CPD-10279
NDDZLVOCGALPLR-GNSUAQHMSA-J 		docosanoyl-CoA
behenoyl-CoA

vmhM:docoscoa
vmhM:docoscoa
vmhmetabolite:docoscoa
vmhmetabolite:docoscoa
NDDZLVOCGALPLR-GNSUAQHMSA-J 		docosanoylcoa
{[5-(6-amino-9H-purin-9-yl)-2-[({[({3-[(2-{[2-(docosanoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]-3-hydroxy-2,2-dimethylpropoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methy

biggM:M_docoscoa
keggC:M_C16528
seedM:M_cpd16343
vmhM:M_docoscoa 		secondary/obsolete/fantasy identifier