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4-isopropenyl-2-oxocyclohexane-1-carbonyl-CoA

MNXM6892 is deprecated and here replaced by MNXM1370796
!!! Alternative mappings exist !!!
PropertiesImage
MNX_IDMNXM1370796 Image of MNXM1370796
referencechebi:29489
formulaC31H48N7O18P3S
global charge0
mol weight931.745
InChIKeyRTPWRCREAVUAOI-KSYPWXJLSA-N
InChIInChI=1S/C31H48N7O18P3S/c1-16(2)17-5-6-18(19(39)11-17)30(44)60-10-9-33-21(40)7-8-34-28(43)25(42)31(3,4)13-53-59(50,51)56-58(48,49)52-12-20-24(55-57(45,46)47)23(41)29(54-20)38-15-37-22-26(32)35-14-36-27(22)38/h14-15,17-18,20,23-25,29,41-42H,1,5-13H2,2-4H3,(H,33,40)(H,34,43)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/t17?,18?,20-,23-,24-,25+,29-/m1/s1
SMILESC=C(C)C1CCC(C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](N3C=NC4=C3N=CN=C4N)[C@H](O)[C@@H]2OP(=O)(O)O)C(=O)C1
MNX internals
InChI (mnx)InChI=1/C31H48N7O18P3S/c1-16(2)17-5-6-18(19(39)11-17)30(44)60-10-9-33-21(40)7-8-34-28(43)25(42)31(3,4)13-53-59(50,51)56-58(48,49)52-12-20-24(55-57(45,46)47)23(41)29(54-20)38-15-37-22-26(32)35-14-36-27(22)38/h14-15,17-18,20,23-25,29,41-42H,1,5-13H2,2-4H3,(H,33,40)(H,34,43)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/t17?,18?,20-,23-,24-,25+,29-/m1/s1 Image of MNXM1370796
SMILES (mnx)[CH2:1]=[C:16]([CH3:2])[CH:17]1[CH2:5][CH2:6][CH:18]([C:30](=[O:44])[S:60][CH2:10][CH2:9][N:33]=[C:21]([CH2:7][CH2:8][N:34]=[C:28]([C@@H:25]([C:31]([CH3:3])([CH3:4])[CH2:13][O:53][P:59]([OH:50])(=[O:51])[O:56][P:58]([OH:48])(=[O:49])[O:52][CH2:12][C@@H:20]2[C@@H:24]([O:55][P:57]([OH:45])([OH:46])=[O:47])[C@@H:23]([OH:41])[C@H:29]([N:38]3[CH:15]=[N:37][C:22]4=[C:26]([NH2:32])[N:35]=[CH:14][N:36]=[C:27]43)[O:54]2)[OH:42])[OH:43])[OH:40])[C:19](=[O:39])[CH2:11]1
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)4
in models (compartimentalized) 1
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:29489
chebi:29489
RTPWRCREAVUAOI-KSYPWXJLSA-N 		4-isopropenyl-2-oxocyclohexane-1-carbonyl-CoA
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-{[2-oxo-4-(prop-1-en-2-yl)cyclohexane-1-carbonyl]sulfanyl}ethyl)amino]propyl}amino)butyl] dihydrogen diphosphate}
4-Isopropenyl-2-ketocyclohexane-1-carboxyl-CoA
4-Isopropenyl-2-oxy-cyclohexanecarboxyl-CoA
4-isopropenyl-2-oxocyclohexane-1-carbonyl-coenzyme A
4-isopropenyl-2-oxy-cyclohexanecarboxyl-coenzyme A

metacyc.compound:2-Oxo-4-IPCH-1-carboxyl-CoA
metacycM:2-Oxo-4-IPCH-1-carboxyl-CoA
RTPWRCREAVUAOI-KSYPWXJLSA-J 		2-oxo-4-Isopropenylcyclohexane-1-carboxyl-CoA

vmhM:4sp2kchccoa
vmhmetabolite:4sp2kchccoa
RTPWRCREAVUAOI-KSYPWXJLSA-N 		4-Isopropenyl-2-ketocyclohexane-1-carboxyl-CoA

kegg.compound:C11935
keggC:C11935
RTPWRCREAVUAOI-KSYPWXJLSA-N 		4-Isopropenyl-2-oxy-cyclohexanecarboxyl-CoA
4-Isopropenyl-2-ketocyclohexane-1-carboxyl-CoA

keggC:M_C11935
vmhM:M_4sp2kchccoa 		secondary/obsolete/fantasy identifier