| Properties | Image |
|---|
| MNX_ID | MNXM103811 |
 |
| reference | chebi:65627 |
| formula | C66H100O31 |
| global charge | 0 |
| mol weight | 1389.495 |
| InChIKey | UJEXDLZOPXHXKV-KFZCPWQCSA-N |
| InChI | InChI=1S/C66H100O31/c1-27(2)9-13-36(70)28(3)66(83)44(94-63-57(89-29(4)69)55(38(72)25-87-63)96-60-53(81)54(37(71)24-86-60)95-58(82)30-10-14-39(84-7)40(19-30)85-8)21-35-33-12-11-31-20-32(15-17-64(31,5)34(33)16-18-65(35,66)6)90-61-50(78)48(76)46(74)43(93-61)26-88-59-52(80)49(77)56(42(23-68)92-59)97-62-51(79)47(75)45(73)41(22-67)91-62/h10-11,14,19,27-28,32-35,37-38,41-57,59-63,67-68,71-81,83H,9,12-13,15-18,20-26H2,1-8H3/t28-,32-,33+,34-,35-,37+,38-,41+,42+,43+,44-,45+,46+,47-,48-,49+,50+,51+,52+,53+,54-,55-,56+,57+,59+,60-,61+,62-,63-,64-,65-,66+/m0/s1 |
| SMILES | COC1=C(OC)C=C(C(=O)O[C@@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](OC(C)=O)[C@H](O[C@H]4C[C@H]5[C@@H]6CC=C7C[C@@H](O[C@@H]8O[C@H](CO[C@@H]9O[C@H](CO)[C@@H](O[C@@H]%10O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%10O)[C@H](O)[C@H]9O)[C@@H](O)[C@H](O)[C@H]8O)CC[C@]7(C)[C@H]6CC[C@]5(C)[C@@]4(O)[C@@H](C)C(=O)CCC(C)C)OC[C@@H]3O)OC[C@H]2O)C=C1 |
MNX internals
| InChI (mnx) | InChI=1/C66H100O31/c1-27(2)9-13-36(70)28(3)66(83)44(94-63-57(89-29(4)69)55(38(72)25-87-63)96-60-53(81)54(37(71)24-86-60)95-58(82)30-10-14-39(84-7)40(19-30)85-8)21-35-33-12-11-31-20-32(15-17-64(31,5)34(33)16-18-65(35,66)6)90-61-50(78)48(76)46(74)43(93-61)26-88-59-52(80)49(77)56(42(23-68)92-59)97-62-51(79)47(75)45(73)41(22-67)91-62/h10-11,14,19,27-28,32-35,37-38,41-57,59-63,67-68,71-81,83H,9,12-13,15-18,20-26H2,1-8H3/t28-,32-,33+,34-,35-,37+,38-,41+,42+,43+,44-,45+,46+,47-,48-,49+,50+,51+,52+,53+,54-,55-,56+,57+,59+,60-,61+,62-,63-,64-,65-,66+/m0/s1 |
 |
| SMILES (mnx) | [CH3:1][CH:27]([CH3:2])[CH2:9][CH2:13][C:36]([C@H:28]([CH3:3])[C@@:66]1([OH:83])[C@@H:44]([O:94][C@H:63]2[C@H:57]([O:89][C:29]([CH3:4])=[O:69])[C@@H:55]([O:96][C@H:60]3[C@H:53]([OH:81])[C@@H:54]([O:95][C:58]([C:30]4=[CH:19][C:40]([O:85][CH3:8])=[C:39]([O:84][CH3:7])[CH:14]=[CH:10]4)=[O:82])[C@H:37]([OH:71])[CH2:24][O:86]3)[C@@H:38]([OH:72])[CH2:25][O:87]2)[CH2:21][C@H:35]2[C@@H:33]3[CH2:12][CH:11]=[C:31]4[CH2:20][C@@H:32]([O:90][C@H:61]5[C@H:50]([OH:78])[C@@H:48]([OH:76])[C@H:46]([OH:74])[C@@H:43]([CH2:26][O:88][C@H:59]6[C@H:52]([OH:80])[C@@H:49]([OH:77])[C@H:56]([O:97][C@H:62]7[C@H:51]([OH:79])[C@@H:47]([OH:75])[C@H:45]([OH:73])[C@@H:41]([CH2:22][OH:67])[O:91]7)[C@@H:42]([CH2:23][OH:68])[O:92]6)[O:93]5)[CH2:15][CH2:17][C@:64]4([CH3:5])[C@H:34]3[CH2:16][CH2:18][C@@:65]21[CH3:6])=[O:70] |
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