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3-oxododecanoyl-CoA

PropertiesImage
MNX_IDMNXM1364016 Image of MNXM1364016
referencechebi:62615
formulaC33H52N7O18P3S
global charge-4
mol weight959.799
InChIKeyHQANBZHVWIDNQZ-GMHMEAMDSA-J
InChIInChI=1S/C33H56N7O18P3S/c1-4-5-6-7-8-9-10-11-21(41)16-24(43)62-15-14-35-23(42)12-13-36-31(46)28(45)33(2,3)18-55-61(52,53)58-60(50,51)54-17-22-27(57-59(47,48)49)26(44)32(56-22)40-20-39-25-29(34)37-19-38-30(25)40/h19-20,22,26-28,32,44-45H,4-18H2,1-3H3,(H,35,42)(H,36,46)(H,50,51)(H,52,53)(H2,34,37,38)(H2,47,48,49)/p-4/t22-,26-,27-,28+,32-/m1/s1
SMILESCCCCCCCCCC(=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/C33H56N7O18P3S/c1-4-5-6-7-8-9-10-11-21(41)16-24(43)62-15-14-35-23(42)12-13-36-31(46)28(45)33(2,3)18-55-61(52,53)58-60(50,51)54-17-22-27(57-59(47,48)49)26(44)32(56-22)40-20-39-25-29(34)37-19-38-30(25)40/h19-20,22,26-28,32,44-45H,4-18H2,1-3H3,(H,35,42)(H,36,46)(H,50,51)(H,52,53)(H2,34,37,38)(H2,47,48,49)/t22-,26-,27-,28+,32-/m1/s1 Image of MNXM1364016
SMILES (mnx)[CH3:1][CH2:4][CH2:5][CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][CH2:11][C:21]([CH2:16][C:24](=[O:43])[S:62][CH2:15][CH2:14][N:35]=[C:23]([CH2:12][CH2:13][N:36]=[C:31]([C@@H:28]([C:33]([CH3:2])([CH3:3])[CH2:18][O:55][P:61]([OH:52])(=[O:53])[O:58][P:60]([OH:50])(=[O:51])[O:54][CH2:17][C@@H:22]1[C@@H:27]([O:57][P:59]([OH:47])([OH:48])=[O:49])[C@@H:26]([OH:44])[C@H:32]([N:40]2[CH:20]=[N:39][C:25]3=[C:29]([NH2:34])[N:37]=[CH:19][N:38]=[C:30]32)[O:56]1)[OH:45])[OH:46])[OH:42])=[O:41]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)9
in models (compartimentalized) 12
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:62615
chebi:62615
HQANBZHVWIDNQZ-GMHMEAMDSA-J 		3-oxododecanoyl-CoA
3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(3-oxododecanoyl)sulfanyl]ethyl}amino)propyl]amino}butyl] diphosphate}
3-oxododecanoyl-CoA(4-)
3-oxolauroyl-CoA(4-)

bigg.metabolite:3oddcoa
biggM:3oddcoa
kegg.compound:C05263
keggC:C05263
HQANBZHVWIDNQZ-GMHMEAMDSA-J
HQANBZHVWIDNQZ-GMHMEAMDSA-N 		3-Oxododecanoyl-CoA

sabiork.compound:2740
sabiorkM:2740
HQANBZHVWIDNQZ-GMHMEAMDSA-N 		3-Oxododecanoyl-CoA
3-Ketododecanoyl-CoA

seed.compound:cpd03117
seedM:cpd03117
HQANBZHVWIDNQZ-GMHMEAMDSA-J 		3-Oxododecanoyl-CoA
3-ketododecanoyl-CoA
3-oxododecanoyl-CoA
3-oxolauroyl-CoA
3oddcoa

vmhM:3oddcoa
vmhmetabolite:3oddcoa
HQANBZHVWIDNQZ-GMHMEAMDSA-J 		3-Oxododecanoyl-CoA
{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({[hydroxy(3-hydroxy-2,2-dimethyl-3-{[2-({2-[(3-oxododecanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy)phospho

lipidmaps:LMFA07050013
lipidmapsM:LMFA07050013
HQANBZHVWIDNQZ-GMHMEAMDSA-N 		3-oxo-dodecanoyl-CoA
3-Oxododecanoyl-CoA
3-ketododecanoyl-CoA
3-ketododecanoyl-coenzyme A
3-ketolauroyl-CoA
3-ketolauroyl-coenzyme A
3-oxo-dodecanoyl-CoA
3-oxododecanoyl-coenzyme A
3-oxolauroyl-coenzyme A
CoA 12:1
O

SLM:000001024
slm:000001024
HQANBZHVWIDNQZ-GMHMEAMDSA-J 		3-oxododecanoyl-CoA

metacyc.compound:CPD0-2105
metacycM:CPD0-2105
HQANBZHVWIDNQZ-GMHMEAMDSA-J 		3-oxododecanoyl-CoA
3-ketododecanoyl-CoA
3-oxolauroyl-CoA

reactome:R-ALL-77253
reactomeM:R-ALL-77253
CHEBI:27868
chebi:27868
HQANBZHVWIDNQZ-GMHMEAMDSA-N 		3-oxolauroyl-CoA
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(3-oxododecanoyl)sulfanyl]ethyl}amino)propyl]amino}butyl] dihydrogen diphosphate}
3-Oxododecanoyl-CoA
3-ketododecanoyl-CoA
3-ketododecanoyl-coenzyme A
3-ketolauroyl-CoA
3-ketolauroyl-coenzyme A
3-oxododecanoyl-coenzyme A
3-oxolauroyl-coenzyme A

chebi:1636
chebi:20169
biggM:M_3oddcoa
keggC:M_C05263
seedM:M_cpd03117
vmhM:M_3oddcoa 		secondary/obsolete/fantasy identifier