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3,5,7-trioxododecanoyl-CoA

MNXM97037 is deprecated and here replaced by MNXM1372580
!!! Alternative mappings exist !!!
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](N2C=NC3=C2N=CN=C3N)[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)[CH3:1][CH2:4][CH2:5][CH2:6][CH2:7][C:19]([CH2:12][C:20]([CH2:13][C:21]([CH2:14][C:24](=[O:45])[S:64][CH2:11][CH2:10][N:35]=[C:23]([CH2:8][CH2:9][N:36]=[C:31]([C@@H:28]([C:33]([CH3:2])([CH3:3])[CH2:16][O:57][P:63]([OH:54])(=[O:55])[O:60][P:62]([OH:52])(=[O:53])[O:56][CH2:15][C@@H:22]1[C@@H:27]([O:59][P:61]([OH:49])([OH:50])=[O:51])[C@@H:26]([OH:46])[C@H:32]([N:40]2[CH:18]=[N:39][C:25]3=[C:29]([NH2:34])[N:37]=[CH:17][N:38]=[C:30]32)[O:58]1)[OH:47])[OH:48])[OH:44])=[O:43])=[O:42])=[O:41]
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