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benzoylacetyl-CoA

MNXM3920 is deprecated and here replaced by MNXM735308
!!! Alternative mappings exist !!!
PropertiesImage
MNX_IDMNXM735308 Image of MNXM735308
referencechebi:27388
formulaC30H42N7O18P3S
global charge0
mol weight913.686
InChIKeyNHDPIYICCBKNNJ-FUEUKBNZSA-N
InChIInChI=1S/C30H42N7O18P3S/c1-30(2,25(42)28(43)33-9-8-20(39)32-10-11-59-21(40)12-18(38)17-6-4-3-5-7-17)14-52-58(49,50)55-57(47,48)51-13-19-24(54-56(44,45)46)23(41)29(53-19)37-16-36-22-26(31)34-15-35-27(22)37/h3-7,15-16,19,23-25,29,41-42H,8-14H2,1-2H3,(H,32,39)(H,33,43)(H,47,48)(H,49,50)(H2,31,34,35)(H2,44,45,46)/t19-,23-,24-,25+,29-/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)C1=CC=CC=C1
MNX internals
InChI (mnx)InChI=1/C30H42N7O18P3S/c1-30(2,25(42)28(43)33-9-8-20(39)32-10-11-59-21(40)12-18(38)17-6-4-3-5-7-17)14-52-58(49,50)55-57(47,48)51-13-19-24(54-56(44,45)46)23(41)29(53-19)37-16-36-22-26(31)34-15-35-27(22)37/h3-7,15-16,19,23-25,29,41-42H,8-14H2,1-2H3,(H,32,39)(H,33,43)(H,47,48)(H,49,50)(H2,31,34,35)(H2,44,45,46)/t19-,23-,24-,25+,29-/m1/s1 Image of MNXM735308
SMILES (mnx)[CH3:1][C:30]([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:19]1[C@@H:24]([O:54][P:56]([OH:44])([OH:45])=[O:46])[C@@H:23]([OH:41])[C@H:29]([N:37]2[CH:16]=[N:36][C:22]3=[C:26]([NH2:31])[N:34]=[CH:15][N:35]=[C:27]32)[O:53]1)[C@H:25]([C:28](=[N:33][CH2:9][CH2:8][C:20](=[N:32][CH2:10][CH2:11][S:59][C:21]([CH2:12][C:18]([C:17]1=[CH:6][CH:4]=[CH:3][CH:5]=[CH:7]1)=[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)6
in models (compartimentalized) 2
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:27388
chebi:27388
NHDPIYICCBKNNJ-FUEUKBNZSA-N 		benzoylacetyl-CoA
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(3-oxo-3-phenylpropanoyl)sulfanyl]ethyl}amino)propyl]amino}butyl] dihydrogen diphosphate}
3-oxo-3-phenylpropionyl-CoA
3-oxo-3-phenylpropionyl-coenzyme A
Benzoyl acetyl coenzyme A
Benzoyl acetyl-CoA
Benzoylacetyl-Coenzyme A

metacyc.compound:CPD-514
metacycM:CPD-514
NHDPIYICCBKNNJ-FUEUKBNZSA-J 		3-oxo-3-phenylpropanoyl-CoA
3-keto-3-phenylpropionyl-CoA
3-oxo-3-phenylpropionyl-CoA
3-oxo-3-phenylpropionyl-coenzyme A
benzoyl-acetyl-CoA
beta-oxophenyl-propionyl-CoA
oxocinnamoyl-CoA

seed.compound:cpd04390
seedM:cpd04390
NHDPIYICCBKNNJ-FUEUKBNZSA-J 		Benzoyl acetyl-CoA
3-keto-3-phenylpropionyl-CoA
3-oxo-3-phenylpropanoyl-CoA
3-oxo-3-phenylpropionyl-CoA
3-oxo-3-phenylpropionyl-coenzyme A
Benzoyl acetyl coenzyme A
benzoyl-acetyl-CoA
beta-oxophenyl-propionyl-CoA
oxocinnamoyl-CoA

kegg.compound:C07118
keggC:C07118
NHDPIYICCBKNNJ-FUEUKBNZSA-N 		Benzoylacetyl-CoA
Benzoylacetyl coenzyme A

chebi:22732
chebi:3037
keggC:M_C07118
seedM:M_cpd04390 		secondary/obsolete/fantasy identifier