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4-hydroxyphenylacetyl-CoA

MNXM37550 is deprecated and here replaced by MNXM735077
!!! Alternative mappings exist !!!
PropertiesImage
MNX_IDMNXM735077 Image of MNXM735077
referencechebi:189557
formulaC29H38N7O18P3S
global charge-4
mol weight897.643
InChIKeyGPCAQTOAAYEBGJ-CECATXLMSA-J
InChIInChI=1S/C29H42N7O18P3S/c1-29(2,24(41)27(42)32-8-7-19(38)31-9-10-58-20(39)11-16-3-5-17(37)6-4-16)13-51-57(48,49)54-56(46,47)50-12-18-23(53-55(43,44)45)22(40)28(52-18)36-15-35-21-25(30)33-14-34-26(21)36/h3-6,14-15,18,22-24,28,37,40-41H,7-13H2,1-2H3,(H,31,38)(H,32,42)(H,46,47)(H,48,49)(H2,30,33,34)(H2,43,44,45)/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=C(O)C=C1
MNX internals
InChI (mnx)InChI=1/C29H42N7O18P3S/c1-29(2,24(41)27(42)32-8-7-19(38)31-9-10-58-20(39)11-16-3-5-17(37)6-4-16)13-51-57(48,49)54-56(46,47)50-12-18-23(53-55(43,44)45)22(40)28(52-18)36-15-35-21-25(30)33-14-34-26(21)36/h3-6,14-15,18,22-24,28,37,40-41H,7-13H2,1-2H3,(H,31,38)(H,32,42)(H,46,47)(H,48,49)(H2,30,33,34)(H2,43,44,45)/t18-,22-,23-,24+,28-/m1/s1 Image of MNXM735077
SMILES (mnx)[CH3:1][C:29]([CH3:2])([CH2:13][O:51][P:57]([OH:48])(=[O:49])[O:54][P:56]([OH:46])(=[O:47])[O:50][CH2:12][C@@H:18]1[C@@H:23]([O:53][P:55]([OH:43])([OH:44])=[O:45])[C@@H:22]([OH:40])[C@H:28]([N:36]2[CH:15]=[N:35][C:21]3=[C:25]([NH2:30])[N:33]=[CH:14][N:34]=[C:26]32)[O:52]1)[C@H:24]([C:27](=[N:32][CH2:8][CH2:7][C:19](=[N:31][CH2:9][CH2:10][S:58][C:20]([CH2:11][C:16]1=[CH:4][CH:6]=[C:17]([OH:37])[CH:5]=[CH:3]1)=[O:39])[OH:38])[OH:42])[OH:41]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)8
in models (compartimentalized) 2
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:189557
chebi:189557
GPCAQTOAAYEBGJ-CECATXLMSA-J 		4-hydroxyphenylacetyl-CoA
4-hydroxyphenylacetyl-CoA(4-)

sabiork.compound:2772
sabiorkM:2772
kegg.compound:C05338
keggC:C05338
GPCAQTOAAYEBGJ-CECATXLMSA-N 		4-Hydroxyphenylacetyl-CoA

seed.compound:cpd03165
seedM:cpd03165
GPCAQTOAAYEBGJ-CECATXLMSA-J 		4-Hydroxyphenylacetyl-CoA
4-hydroxyphenylacetyl-CoA
hphaccoa

metacyc.compound:4-HYDROXYPHENYLACETYL-COA
metacycM:4-HYDROXYPHENYLACETYL-COA
GPCAQTOAAYEBGJ-CECATXLMSA-J 		4-hydroxyphenylacetyl-CoA

CHEBI:28773
chebi:28773
GPCAQTOAAYEBGJ-CECATXLMSA-N 		4-hydroxyphenylacetyl-CoA
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(4-hydroxyphenyl)acetyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}
4-Hydroxyphenylacetyl-CoA

chebi:1876
chebi:20421
keggC:M_C05338
seedM:M_cpd03165 		secondary/obsolete/fantasy identifier