Search MNXref
 Feedback

(2,3,3-trimethyl-5-oxocyclopent-3-enyl)acetyl-CoA

MNXM30541 is deprecated and here replaced by MNXM731572
!!! Alternative mappings exist !!!
PropertiesImage
MNX_IDMNXM731572 Image of MNXM731572
referencechebi:27866
formulaC31H48N7O18P3S
global charge0
mol weight931.745
InChIKeyQRPFCCJPSQOMPY-YBHYYHSUSA-N
InChIInChI=1S/C31H48N7O18P3S/c1-16-10-18(39)17(31(16,4)5)11-21(41)60-9-8-33-20(40)6-7-34-28(44)25(43)30(2,3)13-53-59(50,51)56-58(48,49)52-12-19-24(55-57(45,46)47)23(42)29(54-19)38-15-37-22-26(32)35-14-36-27(22)38/h10,14-15,17,19,23-25,29,42-43H,6-9,11-13H2,1-5H3,(H,33,40)(H,34,44)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/t17?,19-,23-,24-,25+,29-/m1/s1
SMILESCC1=CC(=O)C(CC(=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)C1(C)C
MNX internals
InChI (mnx)InChI=1/C31H48N7O18P3S/c1-16-10-18(39)17(31(16,4)5)11-21(41)60-9-8-33-20(40)6-7-34-28(44)25(43)30(2,3)13-53-59(50,51)56-58(48,49)52-12-19-24(55-57(45,46)47)23(42)29(54-19)38-15-37-22-26(32)35-14-36-27(22)38/h10,14-15,17,19,23-25,29,42-43H,6-9,11-13H2,1-5H3,(H,33,40)(H,34,44)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/t17?,19-,23-,24-,25+,29-/m1/s1 Image of MNXM731572
SMILES (mnx)[CH3:1][C:16]1=[CH:10][C:18](=[O:39])[CH:17]([CH2:11][C:21](=[O:41])[S:60][CH2:9][CH2:8][N:33]=[C:20]([CH2:6][CH2:7][N:34]=[C:28]([C@@H:25]([C:30]([CH3:2])([CH3:3])[CH2:13][O:53][P:59]([OH:50])(=[O:51])[O:56][P:58]([OH:48])(=[O:49])[O:52][CH2:12][C@@H:19]2[C@@H:24]([O:55][P:57]([OH:45])([OH:46])=[O:47])[C@@H:23]([OH:42])[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:43])[OH:44])[OH:40])[C:31]1([CH3:4])[CH3:5]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)0
in models (compartimentalized) 0
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:27866
chebi:27866
QRPFCCJPSQOMPY-YBHYYHSUSA-N 		(2,3,3-trimethyl-5-oxocyclopent-3-enyl)acetyl-CoA
(2,3,3-trimethyl-5-oxocyclopent-3-enyl)acetyl-coenzyme A
2-Oxo-delta3-4,5,5-trimethylcyclopentenylacetyl coenzyme A
2-Oxo-delta3-4,5,5-trimethylcyclopentenylacetyl-CoA
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-[(2-{[(2,2,3-trimethyl-5-oxocyclopent-3-en-1-yl)acetyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)butyl] dihydrogen diphosphate}

envipath:...39596612600a
envipathM:...39596612600a
QRPFCCJPSQOMPY-UHFFFAOYSA-N 		2-Oxo-delta3-4,5,5-trimethylcyclopentenylacetyl-CoA

chebi:1245
chebi:19734 		secondary/obsolete/fantasy identifier