| Properties | Image |
|---|
| MNX_ID | MNXM1363864 |
 |
| reference | keggC:C16881 |
| formula | C61H86O19 |
| global charge | 0 |
| mol weight | 1123.34 |
| InChIKey | WVWWZNXKZNACRW-CVINHSFQSA-N |
| InChI | InChI=1S/C61H86O19/c1-27-15-34-7-9-38-28(2)16-36(66-38)11-13-59-25-47-55(79-59)56-57(73-47)58(80-59)54-39(70-56)10-8-35(68-54)18-49(65)74-53-32(6)52-44(69-43(53)20-40(67-34)31(27)5)21-42-46(72-52)24-61(75-42)26-48-51(78-61)30(4)23-60(77-48)22-29(3)50-45(76-60)19-37(64)41(71-50)17-33(63)12-14-62/h27,29-30,32,34-48,50-58,62,64H,2,5,7-26H2,1,3-4,6H3/t27-,29+,30+,32+,34+,35-,36+,37-,38+,39+,40-,41-,42-,43+,44+,45+,46-,47+,48+,50+,51+,52+,53-,54+,55+,56+,57-,58+,59+,60-,61+/m1/s1 |
| SMILES | C=C1C[C@@H]2CC[C@@]34C[C@@H]5O[C@@H]6[C@@H](O[C@H]7CC[C@H](CC(=O)O[C@@H]8[C@@H](C)[C@@H]9O[C@@H]%10C[C@]%11(C[C@@H]%12O[C@]%13(C[C@H](C)[C@@H]%14O[C@H](CC(=O)CCO)[C@H](O)C[C@@H]%14O%13)C[C@H](C)[C@@H]%12O%11)O[C@@H]%10C[C@@H]9O[C@H]8C[C@H]8O[C@@H](CC[C@@H]1O2)C[C@@H](C)C8=C)O[C@@H]7[C@@H]6O3)[C@H]5O4 |
MNX internals
| InChI (mnx) | InChI=1/C61H86O19/c1-27-15-34-7-9-38-28(2)16-36(66-38)11-13-59-25-47-55(79-59)56-57(73-47)58(80-59)54-39(70-56)10-8-35(68-54)18-49(65)74-53-32(6)52-44(69-43(53)20-40(67-34)31(27)5)21-42-46(72-52)24-61(75-42)26-48-51(78-61)30(4)23-60(77-48)22-29(3)50-45(76-60)19-37(64)41(71-50)17-33(63)12-14-62/h27,29-30,32,34-48,50-58,62,64H,2,5,7-26H2,1,3-4,6H3/t27-,29+,30+,32+,34+,35?,36+,37-,38+,39+,40-,41-,42-,43+,44+,45+,46-,47+,48+,50+,51+,52+,53-,54+,55+,56+,57-,58+,59+,60-,61+/m1/s1 |
 |
| SMILES (mnx) | [CH3:1][C@@H:27]1[CH2:15][C@@H:34]2[CH2:7][CH2:9][C@H:38]3[C:28](=[CH2:2])[CH2:16][C@H:36]([CH2:11][CH2:13][C@@:59]45[CH2:25][C@H:47]6[C@@H:55]([C@H:56]7[C@H:57]([C@H:58]([C@@H:54]8[C@H:39]([CH2:10][CH2:8][C@H:35]([CH2:18][C:49](=[O:65])[O:74][C@@H:53]9[C@@H:32]([CH3:6])[C@H:52]%10[C@H:44]([CH2:21][C@@H:42]%11[C@@H:46]([CH2:24][C@:61]%12([CH2:26][C@H:48]%13[C@H:51]([C@@H:30]([CH3:4])[CH2:23][C@@:60]%14([CH2:22][C@H:29]([CH3:3])[C@H:50]%15[C@H:45]([CH2:19][C@@H:37]([OH:64])[C@@H:41]([CH2:17][C:33]([CH2:12][CH2:14][OH:62])=[O:63])[O:71]%15)[O:76]%14)[O:77]%13)[O:78]%12)[O:75]%11)[O:72]%10)[O:69][C@H:43]9[CH2:20][C@H:40]([C:31]1=[CH2:5])[O:67]2)[O:68]8)[O:70]7)[O:80]4)[O:73]6)[O:79]5)[O:66]3 |
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