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3-oxo-5,6-dehydrosuberyl-CoA semialdehyde

MNXM2939 is deprecated and here replaced by MNXM733565
!!! Alternative mappings exist !!!
PropertiesImage
MNX_IDMNXM733565 Image of MNXM733565
referencechebi:63257
formulaC29H40N7O19P3S
global charge-4
mol weight915.658
InChIKeyXYGQIZWAZKPGNV-CECATXLMSA-J
InChIInChI=1S/C29H44N7O19P3S/c1-29(2,24(42)27(43)32-8-7-19(39)31-9-11-59-20(40)12-17(38)6-4-3-5-10-37)14-52-58(49,50)55-57(47,48)51-13-18-23(54-56(44,45)46)22(41)28(53-18)36-16-35-21-25(30)33-15-34-26(21)36/h3-4,10,15-16,18,22-24,28,41-42H,5-9,11-14H2,1-2H3,(H,31,39)(H,32,43)(H,47,48)(H,49,50)(H2,30,33,34)(H2,44,45,46)/p-4/t18-,22-,23-,24+,28-/m1/s1
SMILESCC(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-])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)CC=CCC=O
MNX internals
InChI (mnx)InChI=1/C29H44N7O19P3S/c1-29(2,24(42)27(43)32-8-7-19(39)31-9-11-59-20(40)12-17(38)6-4-3-5-10-37)14-52-58(49,50)55-57(47,48)51-13-18-23(54-56(44,45)46)22(41)28(53-18)36-16-35-21-25(30)33-15-34-26(21)36/h3-4,10,15-16,18,22-24,28,41-42H,5-9,11-14H2,1-2H3,(H,31,39)(H,32,43)(H,47,48)(H,49,50)(H2,30,33,34)(H2,44,45,46)/b4-3?/t18-,22-,23-,24+,28-/m1/s1 Image of MNXM733565
SMILES (mnx)[CH3:1][C:29]([CH3:2])([CH2:14][O:52][P:58]([OH:49])(=[O:50])[O:55][P:57]([OH:47])(=[O:48])[O:51][CH2:13][C@@H:18]1[C@@H:23]([O:54][P:56]([OH:44])([OH:45])=[O:46])[C@@H:22]([OH:41])[C@H:28]([N:36]2[CH:16]=[N:35][C:21]3=[C:25]([NH2:30])[N:33]=[CH:15][N:34]=[C:26]32)[O:53]1)[C@H:24]([C:27](=[N:32][CH2:8][CH2:7][C:19](=[N:31][CH2:9][CH2:11][S:59][C:20]([CH2:12][C:17]([CH2:6][CH:4]=[CH:3][CH2:5][CH:10]=[O:37])=[O:38])=[O:40])[OH:39])[OH:43])[OH:42]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)4
in models (compartimentalized) 2
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:63257
chebi:63257
XYGQIZWAZKPGNV-CECATXLMSA-J
3-oxo-5,6-dehydrosuberyl-CoA semialdehyde
3,8-dioxooct-5-enoyl-CoA tetraanion
3,8-dioxooct-5-enoyl-CoA(4-)
3-oxo-5,6-dehydrosuberyl-CoA semialdehyde tetraanion
3-oxo-5,6-dehydrosuberyl-CoA semialdehyde(4-)

CHEBI:63256
chebi:63256
XYGQIZWAZKPGNV-CECATXLMSA-N
3,8-dioxooct-5-enoyl-CoA
3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[3,8-dioxooct-5-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}
3,8-dioxo-5,6-dehydrooctanoyl-CoA
3-oxo-5,6-dehydrosuberyl-CoA semialdehyde

lipidmaps:LMFA07050200
lipidmapsM:LMFA07050200
XYGQIZWAZKPGNV-CECATXLMSA-N
3,8-dioxooct-5-enoyl-CoA
3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[3,8-dioxooct-5-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}
3,8-dioxo-5,6-dehydrooctanoyl-CoA
3-oxo-5,6-dehydrosuberyl-CoA semialdehyde
CoA 8:3
O2

kegg.compound:C19946
keggC:C19946
XYGQIZWAZKPGNV-CECATXLMSA-J
3-Oxo-5,6-dehydrosuberyl-CoA semialdehyde

seed.compound:cpd21185
seedM:cpd21185
XYGQIZWAZKPGNV-CECATXLMSA-J
3-Oxo-5,6-dehydrosuberyl-CoA semialdehyde
(5Z)-3,8-dioxooct-5-enoyl-CoA
3-oxo-5,6-dehydrosuberyl-CoA semialdehyde
3-oxo-5,6-didehydrosuberyl-CoA semialdehyde

metacyc.compound:CPDMETA-13650
metacycM:CPDMETA-13650
XYGQIZWAZKPGNV-CECATXLMSA-J
3-oxo-5,6-didehydrosuberyl-CoA semialdehyde
(5Z)-3,8-dioxooct-5-enoyl-CoA

keggC:M_C19946
seedM:M_cpd21185
secondary/obsolete/fantasy identifier