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docosanoyl-CoA(4-)

PropertiesImage
MNX_IDMNXM1585977 Image of MNXM1585977
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 MNXM1585977
SMILES (mnx)[CH3:1][CH2:4][CH2:5][CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][CH2:11][CH2:12][CH2:13][CH2:14][CH2:15][CH2:16][CH2:17][CH2:18][CH2:19][CH2:20][CH2:21][CH2:22][CH2:23][C:34](=[O:52])[S:71][CH2:27][CH2:26][NH:45][C:33]([CH2:24][CH2:25][NH:46][C:41]([C@@H:38]([C:43]([CH3:2])([CH3:3])[CH2:29][O:64][P:70](=[O:61])([OH:62])[O:67][P:69](=[O:59])([OH:60])[O:63][CH2:28][C@@H:32]1[C@@H:37]([O:66][P:68]([OH:56])([OH:57])=[O:58])[C@@H:36]([OH:53])[C@H:42]([n:50]2[cH:31][n:49][c:35]3[c:39]([NH2:44])[n:47][cH:30][n:48][c:40]32)[O:65]1)[OH:54])=[O:55])=[O:51]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)23
in models (compartimentalized) 29
Similar chemical compounds in external resources
IdentifierDescription

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

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