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3,5,7-trioxododecanoyl-CoA

PropertiesImage
MNX_IDMNXM1372580 Image of MNXM1372580
referencechebi:66957
formulaC33H48N7O20P3S
global charge-4
mol weight987.765
InChIKeyVHFNTMSJVWRHBO-GMHMEAMDSA-J
InChIInChI=1S/C33H52N7O20P3S/c1-4-5-6-7-19(41)12-20(42)13-21(43)14-24(45)64-11-10-35-23(44)8-9-36-31(48)28(47)33(2,3)16-57-63(54,55)60-62(52,53)56-15-22-27(59-61(49,50)51)26(46)32(58-22)40-18-39-25-29(34)37-17-38-30(25)40/h17-18,22,26-28,32,46-47H,4-16H2,1-3H3,(H,35,44)(H,36,48)(H,52,53)(H,54,55)(H2,34,37,38)(H2,49,50,51)/p-4/t22-,26-,27-,28+,32-/m1/s1
SMILESCCCCCC(=O)CC(=O)CC(=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](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]
MNX internals
InChI (mnx)InChI=1/C33H52N7O20P3S/c1-4-5-6-7-19(41)12-20(42)13-21(43)14-24(45)64-11-10-35-23(44)8-9-36-31(48)28(47)33(2,3)16-57-63(54,55)60-62(52,53)56-15-22-27(59-61(49,50)51)26(46)32(58-22)40-18-39-25-29(34)37-17-38-30(25)40/h17-18,22,26-28,32,46-47H,4-16H2,1-3H3,(H,35,44)(H,36,48)(H,52,53)(H,54,55)(H2,34,37,38)(H2,49,50,51)/t22-,26-,27-,28+,32-/m1/s1 Image of MNXM1372580
SMILES (mnx)[CH:1]1([N:38]2[N:39]3=[O:41]([O:43]=[N:40]2)[O:44]([OH:47])=[O:46][O:45]=[O: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])[CH:21]([C:16]([CH2:14][CH2:12][CH2:13][C:10]([CH2:9][CH2:7][CH2:8][O:48][O:50]([O:49][O:53](=[O:52])[O:54][O:55]([O:56][O:57]([O:58][O:59][O:60][PH:61][PH2:62])=[S:64])=[PH:63])=[O:51])=[CH2:11])=[CH2:15])[CH3:22])(=[CH2:26])[CH3:27])(=[CH2:28])[CH3:29])[C@@H:5]([CH2:33][N:36]([NH2:34])([NH2:35])=[NH:37])[CH:3]1[CH3:6]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)5
in models (compartimentalized) 0
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:66957
chebi:66957
VHFNTMSJVWRHBO-GMHMEAMDSA-J 		3,5,7-trioxododecanoyl-CoA
3,5,7-trioxododecanoyl-CoA(4-)
3,5,7-trioxododecanoyl-coenzyme A(4-)
3,5,7-trioxolauroyl-CoA(4-)
3,5,7-trioxolauroyl-coenzyme A(4-)

kegg.compound:C20413
keggC:C20413
VHFNTMSJVWRHBO-GMHMEAMDSA-N 		3,5,7-Trioxododecanoyl-CoA

metacyc.compound:CPD-14615
metacycM:CPD-14615
VHFNTMSJVWRHBO-GMHMEAMDSA-J 		3,5,7-trioxododecanoyl-CoA

CHEBI:67089
chebi:67089
VHFNTMSJVWRHBO-GMHMEAMDSA-N 		3,5,7-trioxododecanoyl-CoA
3'-phosphoadenosine 5'-(3-{(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[(3-oxo-3-{[2-(3,5,7-trioxododecanoylsulfanyl)ethyl]amino}propyl)amino]butyl} dihydrogen diphosphate)
3,5,7-trioxododecanoyl-coenzyme A
3,5,7-trioxolauroyl-CoA
3,5,7-trioxolauroyl-coenzyme A

lipidmaps:LMFA07050199
lipidmapsM:LMFA07050199
VHFNTMSJVWRHBO-GMHMEAMDSA-N 		3,5,7-trioxododecanoyl-CoA
3'-phosphoadenosine 5'-(3-{(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[(3-oxo-3-{[2-(3,5,7-trioxododecanoylsulfanyl)ethyl]amino}propyl)amino]butyl} dihydrogen diphosphate)
3,5,7-trioxododecanoyl-coenzyme A
3,5,7-trioxolauroyl-CoA
3,5,7-trioxolauroyl-coenzyme A
CoA 12:3
O3

keggC:M_C20413 		secondary/obsolete/fantasy identifier