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(3x,5x,10x)-9,10-Didehydroisohumbertiol O-[rhamnopyranosyl-(1->4)-rhamnopyranosyl-(1->2)-[(E)-feruloyl-(->4)-rhamnosyl-(1->6)]-glucoside]

PropertiesImage
MNX_IDMNXM115147 Image of MNXM115147
referencehmdb:HMDB0040688
formulaC49H70O21
global charge0
mol weight995.078
InChIKeyUGYZEBXYEVENGE-SSZFMOIBSA-N
InChIInChI=1S/C49H70O21/c1-10-49(8,19-27-17-22(4)11-14-28(27)21(2)3)70-48-44(69-47-41(60)38(57)43(25(7)65-47)68-46-39(58)35(54)33(52)23(5)63-46)36(55)34(53)31(66-48)20-62-45-40(59)37(56)42(24(6)64-45)67-32(51)16-13-26-12-15-29(50)30(18-26)61-9/h10,12-13,15-18,23-25,31,33-48,50,52-60H,1-2,11,14,19-20H2,3-9H3/b16-13-
SMILESC=CC(C)(CC1=C(C(=C)C)CCC(C)=C1)OC1OC(COC2OC(C)C(OC(=O)/C=C\C3=CC(OC)=C(O)C=C3)C(O)C2O)C(O)C(O)C1OC1OC(C)C(OC2OC(C)C(O)C(O)C2O)C(O)C1O
MNX internals
InChI (mnx)InChI=1/C49H70O21/c1-10-49(8,19-27-17-22(4)11-14-28(27)21(2)3)70-48-44(69-47-41(60)38(57)43(25(7)65-47)68-46-39(58)35(54)33(52)23(5)63-46)36(55)34(53)31(66-48)20-62-45-40(59)37(56)42(24(6)64-45)67-32(51)16-13-26-12-15-29(50)30(18-26)61-9/h10,12-13,15-18,23-25,31,33-48,50,52-60H,1-2,11,14,19-20H2,3-9H3/b16-13-/t23?,24?,25?,31?,33?,34?,35?,36?,37?,38?,39?,40?,41?,42?,43?,44?,45?,46?,47?,48?,49? Image of MNXM115147
SMILES (mnx)[CH2:1]=[CH:10][C:49]([CH3:8])([CH2:19][C:27]1=[C:28]([C:21](=[CH2:2])[CH3:3])[CH2:14][CH2:11][C:22]([CH3:4])=[CH:17]1)[O:70][CH:48]1[CH:44]([O:69][CH:47]2[CH:41]([OH:60])[CH:38]([OH:57])[CH:43]([O:68][CH:46]3[CH:39]([OH:58])[CH:35]([OH:54])[CH:33]([OH:52])[CH:23]([CH3:5])[O:63]3)[CH:25]([CH3:7])[O:65]2)[CH:36]([OH:55])[CH:34]([OH:53])[CH:31]([CH2:20][O:62][CH:45]2[CH:40]([OH:59])[CH:37]([OH:56])[CH:42]([O:67][C:32](/[CH:16]=[CH:13]\[C:26]3=[CH:18][C:30]([O:61][CH3:9])=[C:29]([OH:50])[CH:15]=[CH:12]3)=[O:51])[CH:24]([CH3:6])[O:64]2)[O:66]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
hmdb:HMDB0040688
UGYZEBXYEVENGE-SSZFMOIBSA-N 		(3x,5x,10x)-9,10-Didehydroisohumbertiol O-[rhamnopyranosyl-(1->4)-rhamnopyranosyl-(1->2)-[(E)-feruloyl-(->4)-rhamnosyl-(1->6)]-glucoside]
6-{[5-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-3,4-dihydroxy-6-({2-methyl-1-[5-methyl-2-(prop-1-en-2-yl)cyclohexa-1,5-dien-1-yl]but-3-en-2-yl}oxy)oxan-2-yl]methoxy}-4,5-dihydroxy-2-methyloxan-3-yl (2Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
6-{[5-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-3,4-dihydroxy-6-({2-methyl-1-[5-methyl-2-(prop-1-en-2-yl)cyclohexa-1,5-dien-1-yl]but-3-en-2-yl}oxy)oxan-2-yl]methoxy}-4,5-dihydroxy-2-methyloxan-3-yl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid

hmdb:HMDB40688 		secondary/obsolete/fantasy identifier