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3-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propanoyl-CoA

PropertiesImage
MNX_IDMNXM2077 Image of MNXM2077
referencechebi:58004
formulaC31H42N7O20P3S
global charge-4
mol weight957.695
InChIKeySDNPOBCYTJKZSD-XWQDBIPASA-J
InChIInChI=1S/C31H46N7O20P3S/c1-31(2,26(44)29(45)34-7-6-21(41)33-8-9-62-22(42)11-18(40)16-4-5-17(39)19(10-16)53-3)13-55-61(51,52)58-60(49,50)54-12-20-25(57-59(46,47)48)24(43)30(56-20)38-15-37-23-27(32)35-14-36-28(23)38/h4-5,10,14-15,18,20,24-26,30,39-40,43-44H,6-9,11-13H2,1-3H3,(H,33,41)(H,34,45)(H,49,50)(H,51,52)(H2,32,35,36)(H2,46,47,48)/p-4/t18?,20-,24-,25-,26+,30-/m1/s1
SMILESCOC1=CC(C(O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@@H](N3C=NC4=C3N=CN=C4N)[C@H](O)[C@@H]2OP(=O)([O-])[O-])=CC=C1O
MNX internals
InChI (mnx)InChI=1/C31H46N7O20P3S/c1-31(2,26(44)29(45)34-7-6-21(41)33-8-9-62-22(42)11-18(40)16-4-5-17(39)19(10-16)53-3)13-55-61(51,52)58-60(49,50)54-12-20-25(57-59(46,47)48)24(43)30(56-20)38-15-37-23-27(32)35-14-36-28(23)38/h4-5,10,14-15,18,20,24-26,30,39-40,43-44H,6-9,11-13H2,1-3H3,(H,33,41)(H,34,45)(H,49,50)(H,51,52)(H2,32,35,36)(H2,46,47,48)/t18?,20-,24-,25-,26+,30-/m1/s1 Image of MNXM2077
SMILES (mnx)[CH3:1][C:31]([CH3:2])([CH2:13][O:55][P:61]([OH:51])(=[O:52])[O:58][P:60]([OH:49])(=[O:50])[O:54][CH2:12][C@@H:20]1[C@@H:25]([O:57][P:59]([OH:46])([OH:47])=[O:48])[C@@H:24]([OH:43])[C@H:30]([N:38]2[CH:15]=[N:37][C:23]3=[C:27]([NH2:32])[N:35]=[CH:14][N:36]=[C:28]32)[O:56]1)[C@H:26]([C:29](=[N:34][CH2:7][CH2:6][C:21](=[N:33][CH2:8][CH2:9][S:62][C:22]([CH2:11][CH:18]([C:16]1=[CH:10][C:19]([O:53][CH3:3])=[C:17]([OH:39])[CH:5]=[CH:4]1)[OH:40])=[O:42])[OH:41])[OH:45])[OH:44]
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:58004
chebi:58004
SDNPOBCYTJKZSD-XWQDBIPASA-J 		3-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propanoyl-CoA
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[3-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] diphosphate}
3-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propanoyl-CoA tetraanion
3-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propanoyl-CoA(4-)

CHEBI:17068
chebi:17068
SDNPOBCYTJKZSD-XWQDBIPASA-N 		3-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propanoyl-CoA
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[3-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}
3-Hydroxy-3-(4-hydroxy-3-methoxyphenyl)propionyl-CoA
4-Hydroxy-3-methoxyphenyl-beta-hydroxypropionyl-CoA

metacyc.compound:CPD-11881
metacycM:CPD-11881
SDNPOBCYTJKZSD-XWQDBIPASA-J 		3-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propanoyl-CoA
3-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propionyl-CoA
4-hydroxy-3-methoxyphenyl-3-hydroxypropionyl-CoA
4-hydroxy-3-methoxyphenyl-beta-hydroxypropanoyl-CoA
4-hydroxy-3-methoxyphenyl-beta-hydroxypropionyl-CoA

kegg.compound:C07303
keggC:C07303
SDNPOBCYTJKZSD-XWQDBIPASA-N 		4-Hydroxy-3-methoxyphenyl-beta-hydroxypropanoyl-CoA
3-Hydroxy-3-(4-hydroxy-3-methoxyphenyl)propanoyl-CoA
3-Hydroxy-3-(4-hydroxy-3-methoxyphenyl)propionyl-CoA
4-Hydroxy-3-methoxyphenyl-beta-hydroxypropionyl-CoA

seed.compound:cpd04511
seedM:cpd04511
SDNPOBCYTJKZSD-XWQDBIPASA-J 		4-Hydroxy-3-methoxyphenyl-beta-hydroxypropionyl-CoA
3-Hydroxy-3-(4-hydroxy-3-methoxyphenyl)propionyl-CoA
3-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propionyl-CoA
4-HYDROXY-ETCETERA-HYDROXYPROPIONYL-COA
4-Hydroxy-3-methoxyphenyl-beta-hydroxypropanoyl-CoA
4-hydroxy-3-methoxyphenyl-3-hydroxypropionyl-CoA
4-hydroxy-3-methoxyphenyl-beta-hydroxypropanoyl-CoA
4-hydroxy-3-methoxyphenyl-beta-hydroxypropionyl-CoA

chebi:11996
chebi:1844
chebi:20381
keggC:M_C07303
seedM:M_cpd04511 		secondary/obsolete/fantasy identifier