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[(1R)-2,2,3-trimethyl-5-oxocyclopent-3-enyl]acetyl-CoA

PropertiesImage
MNX_IDMNXM731573 Image of MNXM731573
referencechebi:64784
formulaC31H44N7O18P3S
global charge-4
mol weight927.713
InChIKeyQRPFCCJPSQOMPY-WNZSEHGDSA-J
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)/p-4/t17-,19+,23+,24+,25-,29+/m0/s1
SMILESCC1=CC(=O)[C@H](CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[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+/m0/s1 Image of MNXM731573
SMILES (mnx)[CH3:1][C:16]1=[CH:10][C:18](=[O:39])[C@H:17]([CH2:11][C:21](=[O:41])[S:60][CH2:9][CH2:8][NH:33][C:20]([CH2:6][CH2:7][NH:34][C:28]([C@@H:25]([C:30]([CH3:2])([CH3:3])[CH2:13][O:53][P:59](=[O:50])([OH:51])[O:56][P:58](=[O:48])([OH: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])=[O:44])=[O:40])[C:31]1([CH3:4])[CH3:5]
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:64784
chebi:64784
QRPFCCJPSQOMPY-WNZSEHGDSA-J 		[(1R)-2,2,3-trimethyl-5-oxocyclopent-3-enyl]acetyl-CoA
2-oxo-Delta(3)-4,5,5-trimethylcyclopentenylacetyl-CoA
2-oxo-Delta(3)-4,5,5-trimethylcyclopentenylacetyl-coenzyme A
[(1R)-2,2,3-trimethyl-5-oxocyclopent-3-enyl]acetyl-CoA(4-)
[(R)-2,2,3-trimethyl-2-oxocyclopent-3-en-1-yl]acetyl-coenzyme A(4-)

seed.compound:cpd04416
seedM:cpd04416
QRPFCCJPSQOMPY-WNZSEHGDSA-J 		2-Oxo-delta3-4,5,5-trimethylcyclopentenylacetyl-CoA
2-Oxo-delta3-4,5,5-trimethylcyclopentenylacetyl coenzyme A
2-oxo-delta3-4,5,5-trimethylcyclopentenylacetyl-CoA
[(1R)-2,2,3-Trimethyl-5-oxocyclopent-3-enyl]acetyl-CoA
[(1R)-2,2,3-trimethyl-5-oxocyclopent-3-enyl]acetyl-CoA
[(1R)-4,5,5-trimethyl-2-oxocyclopent-3-enyl]acetyl-CoA

kegg.compound:C07160
keggC:C07160
QRPFCCJPSQOMPY-WNZSEHGDSA-N 		[(1R)-2,2,3-Trimethyl-5-oxocyclopent-3-enyl]acetyl-CoA
2-Oxo-Delta3-4,5,5-trimethylcyclopentenylacetyl coenzyme A
2-Oxo-Delta3-4,5,5-trimethylcyclopentenylacetyl-CoA

lipidmaps:LMFA07050166
lipidmapsM:LMFA07050166
QRPFCCJPSQOMPY-WNZSEHGDSA-N 		[(1R)-2,2,3-trimethyl-5-oxocyclopent-3-enyl]acetyl-CoA
2-oxo-Delta(3)-4,5,5-trimethylcyclopentenylacetyl-coenzyme A
CoA 10:3
O
[(1R)-2,2,3-trimethyl-5-oxocyclopent-3-enyl]acetyl-CoA

CHEBI:64900
chebi:64900
QRPFCCJPSQOMPY-WNZSEHGDSA-N 		[(1R)-2,2,3-trimethyl-5-oxocyclopent-3-enyl]acetyl-CoA
2-oxo-Delta(3)-4,5,5-trimethylcyclopentenylacetyl-coenzyme A
[(R)-2,2,3-trimethyl-5-oxocyclopent-3-en-1-yl]acetyl-coenzyme A

metacyc.compound:CPD-867
metacycM:CPD-867
QRPFCCJPSQOMPY-WNZSEHGDSA-J 		[(1R)-2,2,3-trimethyl-5-oxocyclopent-3-enyl]acetyl-CoA
2-oxo-Delta3-4,5,5-trimethylcyclopentenylacetyl-CoA
[(1R)-4,5,5-trimethyl-2-oxocyclopent-3-enyl]acetyl-CoA

chebi:64895
chebi:64903
keggC:M_C07160
seedM:M_cpd04416 		secondary/obsolete/fantasy identifier