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3-oxooctadecanoyl-CoA

PropertiesImage
MNX_IDMNXM1104572 Image of MNXM1104572
referencechebi:71407
formulaC39H64N7O18P3S
global charge-4
mol weight1043.961
InChIKeyLGOGWHDPDVAUNY-LFZQUHGESA-J
InChIInChI=1S/C39H68N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27(47)22-30(49)68-21-20-41-29(48)18-19-42-37(52)34(51)39(2,3)24-61-67(58,59)64-66(56,57)60-23-28-33(63-65(53,54)55)32(50)38(62-28)46-26-45-31-35(40)43-25-44-36(31)46/h25-26,28,32-34,38,50-51H,4-24H2,1-3H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/p-4/t28-,32-,33-,34+,38-/m1/s1
SMILESCCCCCCCCCCCCCCCC(=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/C39H68N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27(47)22-30(49)68-21-20-41-29(48)18-19-42-37(52)34(51)39(2,3)24-61-67(58,59)64-66(56,57)60-23-28-33(63-65(53,54)55)32(50)38(62-28)46-26-45-31-35(40)43-25-44-36(31)46/h25-26,28,32-34,38,50-51H,4-24H2,1-3H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/t28-,32-,33-,34+,38-/m1/s1 Image of MNXM1104572
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][C:27]([CH2:22][C:30](=[O:49])[S:68][CH2:21][CH2:20][N:41]=[C:29]([CH2:18][CH2:19][N:42]=[C:37]([C@@H:34]([C:39]([CH3:2])([CH3:3])[CH2:24][O:61][P:67]([OH:58])(=[O:59])[O:64][P:66]([OH:56])(=[O:57])[O:60][CH2:23][C@@H:28]1[C@@H:33]([O:63][P:65]([OH:53])([OH:54])=[O:55])[C@@H:32]([OH:50])[C@H:38]([N:46]2[CH:26]=[N:45][C:31]3=[C:35]([NH2:40])[N:43]=[CH:25][N:44]=[C:36]32)[O:62]1)[OH:51])[OH:52])[OH:48])=[O:47]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)8
in models (compartimentalized) 4
Similar chemical compounds in external resources
IdentifierDescription

reactome:R-ALL-548812
reactomeM:R-ALL-548812
CHEBI:71407
chebi:71407
LGOGWHDPDVAUNY-LFZQUHGESA-J 		3-oxooctadecanoyl-CoA
3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(3-oxooctadecanoyl)sulfanyl]ethyl}amino)propyl]amino}butyl] diphosphate}
3-ketooctadecanoyl-CoA(4-)
3-ketooctadecanoyl-coenzyme A(4-)
3-ketostearoyl-CoA(4-)
3-ketostearoyl-coenzyme A(4-)
3-oxooctadecanoyl-CoA(4-)
3-oxooctadecanoyl-coenzyme A(4-)
3-oxostearoyl-CoA(4-)
3-oxostearoyl-coenzyme A(4-)

bigg.metabolite:3ohodcoa
biggM:3ohodcoa
LGOGWHDPDVAUNY-LFZQUHGESA-J 		3-Oxooctadecanoyl-CoA
hmdb:HMDB0006498
LGOGWHDPDVAUNY-LFZQUHGESA-N 		3-Oxooctadecanoyl-CoA
3-Ketostearoyl-CoA
3-Ketostearoyl-coenzyme A
3-Oxostearoyl-CoA
3-Oxostearoyl-coenzyme A
[5-(6-aminopurin-9-yl)-4-hydroxy-2-({[hydroxy([hydroxy(3-hydroxy-2,2-dimethyl-3-{[2-({2-[(3-oxooctadecanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy)phosphoryl]oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxyphosphonic acid
beta-Ketostearoyl-CoA
beta-Ketostearoyl-coenzyme A
{[5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({[hydroxy(3-hydroxy-2,2-dimethyl-3-{[2-({2-[(3-oxooctadecanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy)phosphoryl]oxy})phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid

sabiork.compound:32336
sabiorkM:32336
LGOGWHDPDVAUNY-LFZQUHGESA-N 		3-Oxooctadecanoyl-CoA
3-Oxostearoyl-CoA

seed.compound:cpd14935
seedM:cpd14935
LGOGWHDPDVAUNY-LFZQUHGESA-J 		3-Oxostearoyl-CoA
3-Ketostearoyl-CoA
3-Oxooctadecanoyl-CoA
3-oxo-stearoyl-CoA
3-oxoo-stearoyl-CoA
3-oxooctadecanoyl-CoA
3ohodcoa
beta-Ketostearoyl-CoA

kegg.compound:C16216
keggC:C16216
LGOGWHDPDVAUNY-LFZQUHGESA-N 		3-Oxostearoyl-CoA
3-Ketostearoyl-CoA
3-Oxooctadecanoyl-CoA
beta-Ketostearoyl-CoA

SLM:000000487
slm:000000487
LGOGWHDPDVAUNY-LFZQUHGESA-J 		3-oxooctadecanoyl-CoA

CHEBI:50571
chebi:50571
LGOGWHDPDVAUNY-LFZQUHGESA-N 		3-oxooctadecanoyl-CoA
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(3-oxooctadecanoyl)sulfanyl]ethyl}amino)propyl]amino}butyl] dihydrogen diphosphate}
3-Ketostearoyl-CoA
3-Oxooctadecanoyl-CoA
3-oxooctadecanoyl-coenzyme A
3-oxostearoyl-CoA
3-oxostearoyl-coenzyme A
beta-Ketostearoyl-CoA
beta-ketostearoyl-coenzyme A

lipidmaps:LMFA07050248
lipidmapsM:LMFA07050248
LGOGWHDPDVAUNY-LFZQUHGESA-N 		3-oxooctadecanoyl-CoA
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(3-oxooctadecanoyl)sulfanyl]ethyl}amino)propyl]amino}butyl] dihydrogen diphosphate}
3-Ketostearoyl-CoA
3-oxooctadecanoyl-coenzyme A
3-oxostearoyl-CoA
3-oxostearoyl-coenzyme A
CoA 18:1
O
beta-Ketostearoyl-CoA
beta-ketostearoyl-coenzyme A

metacyc.compound:CPD-10260
metacycM:CPD-10260
LGOGWHDPDVAUNY-LFZQUHGESA-J 		3-oxooctadecanoyl-CoA
3-oxoo-stearoyl-CoA

hmdb:HMDB06498
biggM:M_3ohodcoa
keggC:M_C16216
seedM:M_cpd14935 		secondary/obsolete/fantasy identifier