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3S-(4-hydroxyphenyl)-3-hydroxy-propanoyl-CoA

MNXM163677 is deprecated and replaced by MNXM6782
PropertiesImage
MNX_IDMNXM6782 Image of MNXM6782
referencemetacycM:CPD-12199
formulaC30H40N7O19P3S
global charge-4
mol weight927.669
InChIKeyVDDFXUMTXCQMFM-UGDQNKSBSA-J
InChIInChI=1S/C30H44N7O19P3S/c1-30(2,25(43)28(44)33-8-7-20(40)32-9-10-60-21(41)11-18(39)16-3-5-17(38)6-4-16)13-53-59(50,51)56-58(48,49)52-12-19-24(55-57(45,46)47)23(42)29(54-19)37-15-36-22-26(31)34-14-35-27(22)37/h3-6,14-15,18-19,23-25,29,38-39,42-43H,7-13H2,1-2H3,(H,32,40)(H,33,44)(H,48,49)(H,50,51)(H2,31,34,35)(H2,45,46,47)/p-4/t18-,19+,23+,24+,25-,29+/m0/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)C[C@H](O)C1=CC=C(O)C=C1
MNX internals
InChI (mnx)InChI=1/C30H44N7O19P3S/c1-30(2,25(43)28(44)33-8-7-20(40)32-9-10-60-21(41)11-18(39)16-3-5-17(38)6-4-16)13-53-59(50,51)56-58(48,49)52-12-19-24(55-57(45,46)47)23(42)29(54-19)37-15-36-22-26(31)34-14-35-27(22)37/h3-6,14-15,18-19,23-25,29,38-39,42-43H,7-13H2,1-2H3,(H,32,40)(H,33,44)(H,48,49)(H,50,51)(H2,31,34,35)(H2,45,46,47)/t18-,19+,23+,24+,25-,29+/m0/s1 Image of MNXM6782
SMILES (mnx)[CH3:1][C:30]([CH3:2])([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]1[C@@H:24]([O:55][P:57]([OH:45])([OH:46])=[O:47])[C@@H:23]([OH:42])[C@H:29]([N:37]2[CH:15]=[N:36][C:22]3=[C:26]([NH2:31])[N:34]=[CH:14][N:35]=[C:27]32)[O:54]1)[C@H:25]([C:28](=[N:33][CH2:8][CH2:7][C:20](=[N:32][CH2:9][CH2:10][S:60][C:21]([CH2:11][C@@H:18]([C:16]1=[CH:4][CH:6]=[C:17]([OH:38])[CH:5]=[CH:3]1)[OH:39])=[O:41])[OH:40])[OH:44])[OH:43]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)3
in models (compartimentalized) 0
Similar chemical compounds in external resources
IdentifierDescription

metacyc.compound:CPD-12199
metacycM:CPD-12199
VDDFXUMTXCQMFM-UGDQNKSBSA-J 		3S-(4-hydroxyphenyl)-3-hydroxy-propanoyl-CoA
3S-(4-hydroxyphenyl)-3-hydroxy-propionyl-CoA

seed.compound:cpd23287
seedM:cpd23287
VDDFXUMTXCQMFM-UGDQNKSBSA-J 		3-(4-hydroxyphenyl)-3-hydroxy-propanoyl-CoA
3-(4-hydroxyphenyl)-3-hydroxy-propionyl-CoA
3S-(4-hydroxyphenyl)-3-hydroxy-propanoyl-CoA
3S-(4-hydroxyphenyl)-3-hydroxy-propionyl-CoA

CHEBI:73500
chebi:73500
VDDFXUMTXCQMFM-NVQRUNIKSA-J 		3-hydroxy-3-(4-hydroxyphenyl)propanoyl-CoA
3-(4-hydroxyphenyl)-3-hydroxy-propionyl-CoA
3-hydroxy-3-(4-hydroxyphenyl)propanoyl-CoA(4-)
3-hydroxy-3-(4-hydroxyphenyl)propanoyl-coenzyme A(4-)
3-hydroxy-3-(4-hydroxyphenyl)propionyl-CoA(4-)
3-hydroxy-3-(4-hydroxyphenyl)propionyl-coenzyme A(4-)

CHEBI:73549
chebi:73549
VDDFXUMTXCQMFM-NVQRUNIKSA-N 		3-hydroxy-3-(4-hydroxyphenyl)propionyl-CoA
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[3-hydroxy-3-(4-hydroxyphenyl)propanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}
3-(4-hydroxyphenyl)-3-hydroxypropionyl-CoA
3-hydroxy-3-(4-hydroxyphenyl)propanoyl-CoA
3-hydroxy-3-(4-hydroxyphenyl)propanoyl-coenzyme A
3-hydroxy-3-(4-hydroxyphenyl)propionyl-coenzyme A

seedM:M_cpd23287 		secondary/obsolete/fantasy identifier