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3-oxodocosanoyl-CoA

MNXM36756 is deprecated and here replaced by MNXM1103369
!!! Alternative mappings exist !!!
PropertiesImage
MNX_IDMNXM1103369 Image of MNXM1103369
referencechebi:71451
formulaC43H72N7O18P3S
global charge-4
mol weight1100.069
InChIKeyRKCOGGUHKPTOQJ-GNSUAQHMSA-J
InChIInChI=1S/C43H76N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-31(51)26-34(53)72-25-24-45-33(52)22-23-46-41(56)38(55)43(2,3)28-65-71(62,63)68-70(60,61)64-27-32-37(67-69(57,58)59)36(54)42(66-32)50-30-49-35-39(44)47-29-48-40(35)50/h29-30,32,36-38,42,54-55H,4-28H2,1-3H3,(H,45,52)(H,46,56)(H,60,61)(H,62,63)(H2,44,47,48)(H2,57,58,59)/p-4/t32-,36-,37-,38+,42-/m1/s1
SMILESCCCCCCCCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](N2C=NC3=C2N=CN=C3N)[C@H](O)[C@@H]1OP(=O)([O-])[O-]
MNX internals
InChI (mnx)InChI=1/C43H76N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-31(51)26-34(53)72-25-24-45-33(52)22-23-46-41(56)38(55)43(2,3)28-65-71(62,63)68-70(60,61)64-27-32-37(67-69(57,58)59)36(54)42(66-32)50-30-49-35-39(44)47-29-48-40(35)50/h29-30,32,36-38,42,54-55H,4-28H2,1-3H3,(H,45,52)(H,46,56)(H,60,61)(H,62,63)(H2,44,47,48)(H2,57,58,59)/t32-,36-,37-,38+,42-/m1/s1 Image of MNXM1103369
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][C:31]([CH2:26][C:34](=[O:53])[S:72][CH2:25][CH2:24][N:45]=[C:33]([CH2:22][CH2:23][N:46]=[C:41]([C@@H:38]([C:43]([CH3:2])([CH3:3])[CH2:28][O:65][P:71]([OH:62])(=[O:63])[O:68][P:70]([OH:60])(=[O:61])[O:64][CH2:27][C@@H:32]1[C@@H:37]([O:67][P:69]([OH:57])([OH:58])=[O:59])[C@@H:36]([OH:54])[C@H:42]([N:50]2[CH:30]=[N:49][C:35]3=[C:39]([NH2:44])[N:47]=[CH:29][N:48]=[C:40]32)[O:66]1)[OH:55])[OH:56])[OH:52])=[O:51]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)8
in models (compartimentalized) 10
Similar chemical compounds in external resources
IdentifierDescription

reactome:R-ALL-548829
reactomeM:R-ALL-548829
CHEBI:71451
chebi:71451
RKCOGGUHKPTOQJ-GNSUAQHMSA-J 		3-oxodocosanoyl-CoA
3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-({2-[(3-oxodocosanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}butyl] diphosphate}
3-ketodocosanoyl-CoA(4-)
3-ketodocosanoyl-coenzyme A(4-)
3-oxobehenoyl-CoA
3-oxodocosanoyl-CoA(4-)
3-oxodocosanoyl-coenzyme A(4-)
hmdb:HMDB0060215
RKCOGGUHKPTOQJ-GNSUAQHMSA-N 		3-Oxodocosanoyl-CoA
3-Keto-C22-CoA
3-Ketobehenoyl-CoA
3-Ketodocosanoyl-CoA
3-Ketodocosanoyl-coenzyme A
3-Oxobehenoyl-CoA
3-Oxobehenoyl-coenzyme A
3-Oxodocosanoyl-coenzyme A
3-keto-C22-coa
{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[(3R)-3-hydroxy-2,2-dimethyl-3-{[2-({2-[(3-oxodocosanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid

lipidmaps:LMFA07050240
lipidmapsM:LMFA07050240
RKCOGGUHKPTOQJ-GNSUAQHMSA-N 		3-ketodocosanoyl-CoA
3-keto-C22-CoA
3-ketobehenoyl-CoA
3-ketodocosanoyl-CoA
3-ketodocosanoyl-coenzyme A
3-oxobehenoyl-CoA
3-oxobehenoyl-coenzyme A
3-oxodocosanoyl-CoA
3-oxodocosanoyl-coenzyme A
CoA 22:1
O

seed.compound:cpd22630
seedM:cpd22630
RKCOGGUHKPTOQJ-GNSUAQHMSA-J 		3-oxo-behenoyl-CoA
3-oxo-docosanoyl-CoA

metacyc.compound:CPD-10283
metacycM:CPD-10283
RKCOGGUHKPTOQJ-GNSUAQHMSA-J 		3-oxobehenoyl-CoA
3-oxodocosanoyl-CoA

SLM:000000486
slm:000000486
RKCOGGUHKPTOQJ-GNSUAQHMSA-J 		3-oxodocosanoyl-CoA

bigg.metabolite:CE2250
biggM:CE2250
RKCOGGUHKPTOQJ-GNSUAQHMSA-J 		3-oxodocosanoyl-CoA(4-)

CHEBI:52328
chebi:52328
RKCOGGUHKPTOQJ-GNSUAQHMSA-N 		3-oxodocosanoyl-CoA
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-({2-[(3-oxodocosanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}butyl] dihydrogen diphosphate}
3-keto-C22-CoA
3-ketobehenoyl-CoA
3-ketodocosanoyl-CoA
3-ketodocosanoyl-coenzyme A
3-oxobehenoyl-CoA
3-oxobehenoyl-coenzyme A
3-oxodocosanoyl-coenzyme A

vmhM:CE2250
vmhmetabolite:CE2250
RKCOGGUHKPTOQJ-GNSUAQHMSA-J 		3-oxodocosanoyl-CoA
4-[(1R)-2-amino-1-hydroxyethyl]benzene-1,2-diol

hmdb:HMDB60215
biggM:M_CE2250
seedM:M_cpd22630
vmhM:M_CE2250 		secondary/obsolete/fantasy identifier