| Properties | Image |
|---|
| MNX_ID | MNXM1371968 |
 |
| reference | chebi:5319 |
| formula | C51H53O28 |
| global charge | 1 |
| mol weight | 1113.957 |
| InChIKey | CMHKKALEZOJWDP-JXKRDHHRSA-O |
| InChI | InChI=1S/C51H52O28/c52-16-33-39(62)42(65)45(68)51(77-33)76-32-15-23-29(13-22(53)14-30(23)74-49-46(69)43(66)40(63)34(78-49)17-71-36(59)7-3-19-1-5-24(54)26(56)9-19)73-48(32)21-11-28(58)38(61)31(12-21)75-50-47(70)44(67)41(64)35(79-50)18-72-37(60)8-4-20-2-6-25(55)27(57)10-20/h1-15,33-35,39-47,49-52,62-70H,16-18H2,(H6-,53,54,55,56,57,58,59,60,61)/p+1/t33-,34-,35-,39-,40-,41-,42+,43+,44+,45-,46-,47-,49-,50-,51-/m1/s1 |
| SMILES | O=C(/C=C/C1=CC(O)=C(O)C=C1)OC[C@H]1O[C@@H](OC2=C(O)C(O)=CC(C3=[O+]C4=CC(O)=CC(O[C@@H]5O[C@H](COC(=O)/C=C/C6=CC(O)=C(O)C=C6)[C@@H](O)[C@H](O)[C@H]5O)=C4C=C3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=C2)[C@H](O)[C@@H](O)[C@@H]1O |
MNX internals
| InChI (mnx) | InChI=1/C51H52O28/c52-16-33-39(62)42(65)45(68)51(77-33)76-32-15-23-29(13-22(53)14-30(23)74-49-46(69)43(66)40(63)34(78-49)17-71-36(59)7-3-19-1-5-24(54)26(56)9-19)73-48(32)21-11-28(58)38(61)31(12-21)75-50-47(70)44(67)41(64)35(79-50)18-72-37(60)8-4-20-2-6-25(55)27(57)10-20/h1-15,33-35,39-47,49-52,62-70H,16-18H2,(H6-,53,54,55,56,57,58,59,60,61)/t33-,34-,35-,39-,40-,41-,42+,43+,44+,45-,46-,47-,49-,50-,51-/m1/s1 |
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| SMILES (mnx) | [CH:1]1=[CH:5][C:24]([OH:54])=[C:26]([OH:56])[CH:9]=[C:19]1[CH:3]=[CH:7][C:36](=[O:59])[O:71][CH2:17][C@@H:34]1[C@@H:40]([OH:63])[C@H:43]([OH:66])[C@@H:46]([OH:69])[C@H:49]([O:74][C:30]2=[CH:14][C:22]([OH:53])=[CH:13][C:29]3=[C:23]2[CH:15]=[C:32]([O:76][C@H:51]2[C@H:45]([OH:68])[C@@H:42]([OH:65])[C@H:39]([OH:62])[C@@H:33]([CH2:16][OH:52])[O:77]2)[C:48]([C:21]2=[CH:11][C:28]([OH:58])=[C:38]([O-:61])[C:31]([O:75][C@H:50]4[C@H:47]([OH:70])[C@@H:44]([OH:67])[C@H:41]([OH:64])[C@@H:35]([CH2:18][O:72][C:37]([CH:8]=[CH:4][C:20]5=[CH:10][C:27]([OH:57])=[C:25]([OH:55])[CH:6]=[CH:2]5)=[O:60])[O:79]4)=[CH:12]2)=[O+:73]3)[O:78]1 |
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