| Properties | Image |
|---|
| MNX_ID | MNXM118306 |
 |
| reference | hmdb:HMDB0039394 |
| formula | C60H86O19 |
| global charge | 0 |
| mol weight | 1111.329 |
| InChIKey | VYVRIXWNTVOIRD-ZBXVJARNSA-N |
| InChI | InChI=1S/C60H86O19/c1-28-19-42-44(22-48-54(76-42)30(3)52(65)58-55(77-48)29(2)31(4)60(79-58)25-33(63)27-67-60)73-46-24-51-59(5,78-47(46)20-28)50(64)23-45-36(74-51)11-7-6-10-35-37(71-45)15-16-39-38(69-35)17-18-40-43(70-39)21-49-57(75-40)53(66)56-41(72-49)12-8-9-34(68-56)14-13-32(62)26-61/h6-9,13-18,28-58,61-66H,10-12,19-27H2,1-5H3/b7-6-,14-13- |
| SMILES | CC1CC2OC3C(CC2OC2CC4OC5C/C=C\CC6OC7C=CC8OC9C(CC8OC7C=CC6OC5CC(O)C4(C)OC2C1)OC1CC=CC(/C=C\C(O)CO)OC1C9O)OC1C(C)C(C)C2(CC(O)CO2)OC1C(O)C3C |
MNX internals
| InChI (mnx) | InChI=1/C60H86O19/c1-28-19-42-44(22-48-54(76-42)30(3)52(65)58-55(77-48)29(2)31(4)60(79-58)25-33(63)27-67-60)73-46-24-51-59(5,78-47(46)20-28)50(64)23-45-36(74-51)11-7-6-10-35-37(71-45)15-16-39-38(69-35)17-18-40-43(70-39)21-49-57(75-40)53(66)56-41(72-49)12-8-9-34(68-56)14-13-32(62)26-61/h6-9,13-18,28-58,61-66H,10-12,19-27H2,1-5H3/b7-6-,14-13-/t28?,29?,30?,31?,32?,33?,34?,35?,36?,37?,38?,39?,40?,41?,42?,43?,44?,45?,46?,47?,48?,49?,50?,51?,52?,53?,54?,55?,56?,57?,58?,59?,60? |
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| SMILES (mnx) | [CH3:1][CH:28]1[CH2:19][CH:42]2[CH:44]([CH2:22][CH:48]3[CH:54]([CH:30]([CH3:3])[CH:52]([OH:65])[CH:58]4[CH:55]([CH:29]([CH3:2])[CH:31]([CH3:4])[C:60]5([CH2:25][CH:33]([OH:63])[CH2:27][O:67]5)[O:79]4)[O:77]3)[O:76]2)[O:73][CH:46]2[CH2:24][CH:51]3[C:59]([CH3:5])([CH:50]([OH:64])[CH2:23][CH:45]4[CH:36]([CH2:11]/[CH:7]=[CH:6]\[CH2:10][CH:35]5[CH:37]([CH:15]=[CH:16][CH:39]6[CH:38]([CH:17]=[CH:18][CH:40]7[CH:43]([CH2:21][CH:49]8[CH:57]([CH:53]([OH:66])[CH:56]9[CH:41]([CH2:12][CH:8]=[CH:9][CH:34](/[CH:14]=[CH:13]\[CH:32]([CH2:26][OH:61])[OH:62])[O:68]9)[O:72]8)[O:75]7)[O:70]6)[O:69]5)[O:71]4)[O:74]3)[O:78][CH:47]2[CH2:20]1 |
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