| Properties | Image |
|---|
| MNX_ID | MNXM47798 |
 |
| reference | metacycM:CPD-8687 |
| formula | C56H84O34 |
| global charge | 0 |
| mol weight | 1301.254 |
| InChIKey | DVFYCWHFXBGIOE-DXQMVXQGSA-N |
| InChI | InChI=1S/C56H84O34/c1-21(11-7-13-23(3)49(77)89-55-47(87-53-45(75)39(69)33(63)27(17-59)83-53)41(71)35(65)29(85-55)19-79-51-43(73)37(67)31(61)25(15-57)81-51)9-5-6-10-22(2)12-8-14-24(4)50(78)90-56-48(88-54-46(76)40(70)34(64)28(18-60)84-54)42(72)36(66)30(86-56)20-80-52-44(74)38(68)32(62)26(16-58)82-52/h5-14,25-48,51-76H,15-20H2,1-4H3/b6-5+,11-7+,12-8+,21-9+,22-10+,23-13+,24-14+/t25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37+,38+,39+,40+,41+,42+,43-,44-,45-,46-,47-,48-,51-,52-,53+,54+,55+,56+/m1/s1 |
| SMILES | CC(/C=C/C=C(\C)C(=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O |
MNX internals
| InChI (mnx) | InChI=1/C56H84O34/c1-21(11-7-13-23(3)49(77)89-55-47(87-53-45(75)39(69)33(63)27(17-59)83-53)41(71)35(65)29(85-55)19-79-51-43(73)37(67)31(61)25(15-57)81-51)9-5-6-10-22(2)12-8-14-24(4)50(78)90-56-48(88-54-46(76)40(70)34(64)28(18-60)84-54)42(72)36(66)30(86-56)20-80-52-44(74)38(68)32(62)26(16-58)82-52/h5-14,25-48,51-76H,15-20H2,1-4H3/b6-5+,11-7+,12-8+,21-9+,22-10+,23-13+,24-14+/t25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37+,38+,39+,40+,41+,42+,43-,44-,45-,46-,47-,48-,51-,52-,53+,54+,55+,56+/m1/s1 |
 |
| SMILES (mnx) | [CH3:1][C:21](=[CH:9]\[CH:5]=[CH:6]\[CH:10]=[C:22]([CH3:2])\[CH:12]=[CH:8]\[CH:14]=[C:24](/[CH3:4])[C:50](=[O:78])[O:90][C@H:56]1[C@H:48]([O:88][C@H:54]2[C@H:46]([OH:76])[C@@H:40]([OH:70])[C@H:34]([OH:64])[C@@H:28]([CH2:18][OH:60])[O:84]2)[C@@H:42]([OH:72])[C@H:36]([OH:66])[C@@H:30]([CH2:20][O:80][C@H:52]2[C@H:44]([OH:74])[C@@H:38]([OH:68])[C@H:32]([OH:62])[C@@H:26]([CH2:16][OH:58])[O:82]2)[O:86]1)/[CH:11]=[CH:7]/[CH:13]=[C:23](\[CH3:3])[C:49](=[O:77])[O:89][C@H:55]1[C@H:47]([O:87][C@H:53]2[C@H:45]([OH:75])[C@@H:39]([OH:69])[C@H:33]([OH:63])[C@@H:27]([CH2:17][OH:59])[O:83]2)[C@@H:41]([OH:71])[C@H:35]([OH:65])[C@@H:29]([CH2:19][O:79][C@H:51]2[C@H:43]([OH:73])[C@@H:37]([OH:67])[C@H:31]([OH:61])[C@@H:25]([CH2:15][OH:57])[O:81]2)[O:85]1 |
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