Search MNXref
 Feedback

(3S)-3-isopropenyl-6-oxoheptanoyl-CoA

PropertiesImage
MNX_IDMNXM13563 Image of MNXM13563
referencechebi:212
formulaC31H50N7O18P3S
global charge0
mol weight933.761
InChIKeyVMTHAXKUEKKCEY-PNPVFPMQSA-N
InChIInChI=1S/C31H50N7O18P3S/c1-17(2)19(7-6-18(3)39)12-22(41)60-11-10-33-21(40)8-9-34-29(44)26(43)31(4,5)14-53-59(50,51)56-58(48,49)52-13-20-25(55-57(45,46)47)24(42)30(54-20)38-16-37-23-27(32)35-15-36-28(23)38/h15-16,19-20,24-26,30,42-43H,1,6-14H2,2-5H3,(H,33,40)(H,34,44)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/t19-,20+,24+,25+,26-,30+/m0/s1
SMILESC=C(C)[C@@H](CCC(C)=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/C31H50N7O18P3S/c1-17(2)19(7-6-18(3)39)12-22(41)60-11-10-33-21(40)8-9-34-29(44)26(43)31(4,5)14-53-59(50,51)56-58(48,49)52-13-20-25(55-57(45,46)47)24(42)30(54-20)38-16-37-23-27(32)35-15-36-28(23)38/h15-16,19-20,24-26,30,42-43H,1,6-14H2,2-5H3,(H,33,40)(H,34,44)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/t19-,20+,24+,25+,26-,30+/m0/s1 Image of MNXM13563
SMILES (mnx)[CH2:1]=[C:17]([CH3:2])[C@@H:19]([CH2:7][CH2:6][C:18]([CH3:3])=[O:39])[CH2:12][C:22](=[O:41])[S:60][CH2:11][CH2:10][N:33]=[C:21]([CH2:8][CH2:9][N:34]=[C:29]([C@@H:26]([C:31]([CH3:4])([CH3:5])[CH2:14][O:53][P:59]([OH:50])(=[O:51])[O:56][P:58]([OH:48])(=[O:49])[O:52][CH2:13][C@@H:20]1[C@@H:25]([O:55][P:57]([OH:45])([OH:46])=[O:47])[C@@H:24]([OH:42])[C@H:30]([N:38]2[CH:16]=[N:37][C:23]3=[C:27]([NH2:32])[N:35]=[CH:15][N:36]=[C:28]32)[O:54]1)[OH:43])[OH:44])[OH:40]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)2
in models (compartimentalized) 0
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:212
chebi:212
VMTHAXKUEKKCEY-PNPVFPMQSA-N 		(3S)-3-isopropenyl-6-oxoheptanoyl-CoA
(3S)-3-Isopropenyl-6-oxoheptanoyl-CoA
(3S)-3-isopropenyl-6-oxoenanthoyl-CoA
(3S)-3-isopropenyl-6-oxoenanthoyl-coenzyme A
(3S)-3-isopropenyl-6-oxoheptanoyl-coenzyme A
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-{[(3S)-6-oxo-3-(prop-1-en-2-yl)heptanoyl]sulfanyl}ethyl)amino]propyl}amino)butyl] dihydrogen diphosphate}

kegg.compound:C11421
keggC:C11421
VMTHAXKUEKKCEY-PNPVFPMQSA-N 		(3S)-3-Isopropenyl-6-oxoheptanoyl-CoA

seed.compound:cpd08275
seedM:cpd08275
VMTHAXKUEKKCEY-PNPVFPMQSA-J 		(3S)-3-Isopropenyl-6-oxoheptanoyl-CoA
(3S)-3-isopropenyl-6-oxoheptanoyl-CoA

metacyc.compound:CPD-10066
metacycM:CPD-10066
VMTHAXKUEKKCEY-PNPVFPMQSA-J 		(3S)-3-isopropenyl-6-oxoheptanoyl-CoA

lipidmaps:LMFA07050118
lipidmapsM:LMFA07050118
VMTHAXKUEKKCEY-PNPVFPMQSA-N 		(3S)-3-isopropenyl-6-oxoheptanoyl-CoA
(3S)-3-Isopropenyl-6-oxoheptanoyl-CoA
(3S)-3-isopropenyl-6-oxoenanthoyl-CoA
(3S)-3-isopropenyl-6-oxoenanthoyl-coenzyme A
(3S)-3-isopropenyl-6-oxoheptanoyl-coenzyme A
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-{[(3S)-6-oxo-3-(prop-1-en-2-yl)heptanoyl]sulfanyl}ethyl)amino]propyl}amino)butyl] dihydrogen diphosphate}
CoA 10:2
O
hmdb:HMDB0062370
VMTHAXKUEKKCEY-PNPVFPMQSA-N 		3-Oxoheptanoyl-CoA
(3S)-3-Isopropenyl-6-oxoenanthoyl-CoA
(3S)-3-Isopropenyl-6-oxoenanthoyl-coenzyme A
(3S)-3-Isopropenyl-6-oxoheptanoyl-coenzyme A
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[({hydroxy[hydroxy(3R)-3-hydroxy-2,2-dimethyl-3-({2-[(2-{[(3S)-6-oxo-3-(prop-1-en-2-yl)heptanoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)propoxyphosphoryl]oxyphosphoryl}oxy)methyl]oxolan-3-yl]oxyphosphonic acid
{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[(3R)-3-hydroxy-2,2-dimethyl-3-({2-[(2-{[(3S)-6-oxo-3-(prop-1-en-2-yl)heptanoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)propoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid

hmdb:HMDB62370
keggC:M_C11421
seedM:M_cpd08275 		secondary/obsolete/fantasy identifier