| Properties | Image |
|---|
| MNX_ID | MNXM106722 |
 |
| reference | chebi:213346 |
| formula | C49H70O23 |
| global charge | 0 |
| mol weight | 1027.076 |
| InChIKey | ZXQJLBCJKMFMOL-KJKGEEEGSA-N |
| InChI | InChI=1S/C49H70O23/c1-17-27(68-32-13-28(40(53)19(3)64-32)69-31-12-26(50)39(52)18(2)63-31)11-24-9-23-10-25(46(62-8)48(59)60)45(44(57)37(23)43(56)36(24)38(17)51)72-34-15-29(41(54)21(5)66-34)70-33-14-30(42(55)20(4)65-33)71-35-16-49(7,61)47(58)22(6)67-35/h9,11,18-22,25-26,28-35,39-42,45-47,50-56,58,61H,10,12-16H2,1-8H3,(H,59,60)/t18-,19-,20-,21-,22-,25-,26-,28-,29-,30-,31+,32+,33+,34+,35+,39-,40-,41-,42+,45+,46+,47-,49+/m1/s1 |
| SMILES | CO[C@H](C(=O)O)[C@@H]1CC2=C(C(=O)[C@H]1O[C@H]1C[C@@H](O[C@H]3C[C@@H](O[C@H]4C[C@](C)(O)[C@H](O)[C@@H](C)O4)[C@@H](O)[C@@H](C)O3)[C@H](O)[C@@H](C)O1)C(O)=C1C(=C2)C=C(O[C@H]2C[C@@H](O[C@H]3C[C@@H](O)[C@H](O)[C@@H](C)O3)[C@H](O)[C@@H](C)O2)C(C)=C1O |
MNX internals
| InChI (mnx) | InChI=1/C49H70O23/c1-17-27(68-32-13-28(40(53)19(3)64-32)69-31-12-26(50)39(52)18(2)63-31)11-24-9-23-10-25(46(62-8)48(59)60)45(44(57)37(23)43(56)36(24)38(17)51)72-34-15-29(41(54)21(5)66-34)70-33-14-30(42(55)20(4)65-33)71-35-16-49(7,61)47(58)22(6)67-35/h9,11,18-22,25-26,28-35,39-42,45-47,50-56,58,61H,10,12-16H2,1-8H3,(H,59,60)/t18-,19-,20-,21-,22-,25-,26-,28-,29-,30-,31+,32+,33+,34+,35+,39-,40-,41-,42+,45+,46+,47-,49+/m1/s1 |
 |
| SMILES (mnx) | [CH3:1][C:17]1=[C:27]([O:68][C@H:32]2[CH2:13][C@@H:28]([O:69][C@H:31]3[CH2:12][C@@H:26]([OH:50])[C@H:39]([OH:52])[C@@H:18]([CH3:2])[O:63]3)[C@H:40]([OH:53])[C@@H:19]([CH3:3])[O:64]2)[CH:11]=[C:24]2[CH:9]=[C:23]3[CH2:10][C@@H:25]([C@@H:46]([C:48](=[O:59])[OH:60])[O:62][CH3:8])[C@H:45]([O:72][C@H:34]4[CH2:15][C@@H:29]([O:70][C@H:33]5[CH2:14][C@@H:30]([O:71][C@H:35]6[CH2:16][C@:49]([CH3:7])([OH:61])[C@H:47]([OH:58])[C@@H:22]([CH3:6])[O:67]6)[C@@H:42]([OH:55])[C@@H:20]([CH3:4])[O:65]5)[C@H:41]([OH:54])[C@@H:21]([CH3:5])[O:66]4)[C:44](=[O:57])[C:37]3=[C:43]([OH:56])[C:36]2=[C:38]1[OH:51] |
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