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(3,5-dihydroxyphenyl)acetyl-CoA

MNXM6776 is deprecated and here replaced by MNXM1107614
!!! Alternative mappings exist !!!
PropertiesImage
MNX_IDMNXM1107614 Image of MNXM1107614
referencechebi:84554
formulaC29H38N7O19P3S
global charge-4
mol weight913.642
InChIKeyMAFTTXQJASXWBB-CECATXLMSA-J
InChIInChI=1S/C29H42N7O19P3S/c1-29(2,24(42)27(43)32-4-3-19(39)31-5-6-59-20(40)9-15-7-16(37)10-17(38)8-15)12-52-58(49,50)55-57(47,48)51-11-18-23(54-56(44,45)46)22(41)28(53-18)36-14-35-21-25(30)33-13-34-26(21)36/h7-8,10,13-14,18,22-24,28,37-38,41-42H,3-6,9,11-12H2,1-2H3,(H,31,39)(H,32,43)(H,47,48)(H,49,50)(H2,30,33,34)(H2,44,45,46)/p-4/t18-,22-,23-,24+,28-/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)CC1=CC(O)=CC(O)=C1
MNX internals
InChI (mnx)InChI=1/C29H42N7O19P3S/c1-29(2,24(42)27(43)32-4-3-19(39)31-5-6-59-20(40)9-15-7-16(37)10-17(38)8-15)12-52-58(49,50)55-57(47,48)51-11-18-23(54-56(44,45)46)22(41)28(53-18)36-14-35-21-25(30)33-13-34-26(21)36/h7-8,10,13-14,18,22-24,28,37-38,41-42H,3-6,9,11-12H2,1-2H3,(H,31,39)(H,32,43)(H,47,48)(H,49,50)(H2,30,33,34)(H2,44,45,46)/t18-,22-,23-,24+,28-/m1/s1 Image of MNXM1107614
SMILES (mnx)[CH3:1][C:29]([CH3:2])([CH2:12][O:52][P:58]([OH:49])(=[O:50])[O:55][P:57]([OH:47])(=[O:48])[O:51][CH2:11][C@@H:18]1[C@@H:23]([O:54][P:56]([OH:44])([OH:45])=[O:46])[C@@H:22]([OH:41])[C@H:28]([N:36]2[CH:14]=[N:35][C:21]3=[C:25]([NH2:30])[N:33]=[CH:13][N:34]=[C:26]32)[O:53]1)[C@H:24]([C:27](=[N:32][CH2:4][CH2:3][C:19](=[N:31][CH2:5][CH2:6][S:59][C:20]([CH2:9][C:15]1=[CH:7][C:16]([OH:37])=[CH:10][C:17]([OH:38])=[CH:8]1)=[O:40])[OH:39])[OH:43])[OH:42]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)4
in models (compartimentalized) 0
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:84554
chebi:84554
MAFTTXQJASXWBB-CECATXLMSA-J 		(3,5-dihydroxyphenyl)acetyl-CoA
3,5-dihydroxyphenylacetyl-CoA(4-)
3,5-dihydroxyphenylacetyl-coenzyme A(4-)

metacyc.compound:CPD-17515
metacycM:CPD-17515
MAFTTXQJASXWBB-CECATXLMSA-J 		(3,5-dihydroxyphenyl)acetyl-CoA

kegg.compound:C12324
keggC:C12324
vmhM:35dhpaccoa
vmhmetabolite:35dhpaccoa
MAFTTXQJASXWBB-CECATXLMSA-N 		3,5-Dihydroxyphenylacetyl-CoA

seed.compound:cpd09095
seedM:cpd09095
MAFTTXQJASXWBB-CECATXLMSA-J 		3,5-Dihydroxyphenylacetyl-CoA
(3,5-dihydroxyphenyl)acetyl-CoA

CHEBI:31103
chebi:31103
MAFTTXQJASXWBB-CECATXLMSA-N 		3,5-dihydroxyphenylacetyl-CoA
3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[3-(3,5-dihydroxyphenyl)acetyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}

keggC:M_C12324
seedM:M_cpd09095
vmhM:M_35dhpaccoa 		secondary/obsolete/fantasy identifier