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Apigenin 7-[p-coumaroyl-(->2)-[glucuronyl-(1->3)]-glucuronyl-(1->2)-glucuronide]

PropertiesImage
MNX_IDMNXM119253 Image of MNXM119253
referencechebi:191525
formulaC42H40O25
global charge0
mol weight944.757
InChIKeyXBLARMNPRFOJOC-XCVCLJGOSA-N
InChIInChI=1S/C42H40O25/c43-16-6-1-14(2-7-16)3-10-23(47)62-36-31(63-40-29(52)25(48)26(49)32(64-40)37(54)55)30(53)34(39(58)59)66-42(36)67-35-28(51)27(50)33(38(56)57)65-41(35)60-18-11-19(45)24-20(46)13-21(61-22(24)12-18)15-4-8-17(44)9-5-15/h1-13,25-36,40-45,48-53H,(H,54,55)(H,56,57)(H,58,59)/b10-3+
SMILESO=C(/C=C/C1=CC=C(O)C=C1)OC1C(OC2C(OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C=C5)OC4=C3)OC(C(=O)O)C(O)C2O)OC(C(=O)O)C(O)C1OC1OC(C(=O)O)C(O)C(O)C1O
MNX internals
InChI (mnx)InChI=1/C42H40O25/c43-16-6-1-14(2-7-16)3-10-23(47)62-36-31(63-40-29(52)25(48)26(49)32(64-40)37(54)55)30(53)34(39(58)59)66-42(36)67-35-28(51)27(50)33(38(56)57)65-41(35)60-18-11-19(45)24-20(46)13-21(61-22(24)12-18)15-4-8-17(44)9-5-15/h1-13,25-36,40-45,48-53H,(H,54,55)(H,56,57)(H,58,59)/b10-3+/t25?,26?,27?,28?,29?,30?,31?,32?,33?,34?,35?,36?,40?,41?,42? Image of MNXM119253
SMILES (mnx)[CH:1]1=[CH:6][C:16]([OH:43])=[CH:7][CH:2]=[C:14]1/[CH:3]=[CH:10]/[C:23](=[O:47])[O:62][CH:36]1[CH:31]([O:63][CH:40]2[CH:29]([OH:52])[CH:25]([OH:48])[CH:26]([OH:49])[CH:32]([C:37](=[O:54])[OH:55])[O:64]2)[CH:30]([OH:53])[CH:34]([C:39](=[O:58])[OH:59])[O:66][CH:42]1[O:67][CH:35]1[CH:28]([OH:51])[CH:27]([OH:50])[CH:33]([C:38](=[O:56])[OH:57])[O:65][CH:41]1[O:60][C:18]1=[CH:11][C:19]([OH:45])=[C:24]2[C:20](=[O:46])[CH:13]=[C:21]([C:15]3=[CH:5][CH:9]=[C:17]([OH:44])[CH:8]=[CH:4]3)[O:61][C:22]2=[CH:12]1
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)0
in models (compartimentalized) 0
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:191525
chebi:191525
XBLARMNPRFOJOC-XCVCLJGOSA-N 		Apigenin 7-[p-coumaroyl-(->2)-[glucuronyl-(1->3)]-glucuronyl-(1->2)-glucuronide]
6-[2-carboxy-6-[6-carboxy-4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-3-yl]oxy-3-hydroxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyoxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
hmdb:HMDB0038297
XBLARMNPRFOJOC-XCVCLJGOSA-N 		Apigenin 7-[p-coumaroyl-(->2)-[glucuronyl-(1->3)]-glucuronyl-(1->2)-glucuronide]
6-({2-carboxy-6-[(6-carboxy-4,5-dihydroxy-2-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxan-3-yl)oxy]-3-hydroxy-5-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-4-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylate
6-({2-carboxy-6-[(6-carboxy-4,5-dihydroxy-2-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxan-3-yl)oxy]-3-hydroxy-5-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-4-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
6-({2-carboxy-6-[(6-carboxy-4,5-dihydroxy-2-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy}oxan-3-yl)oxy]-3-hydroxy-5-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-4-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

hmdb:HMDB38297 		secondary/obsolete/fantasy identifier