| Properties | Image |
|---|
| MNX_ID | MNXM118779 |
 |
| reference | hmdb:HMDB0032781 |
| formula | C54H86O22 |
| global charge | 0 |
| mol weight | 1087.26 |
| InChIKey | JCNHTOHJIDUGID-UHFFFAOYSA-N |
| InChI | InChI=1S/C54H86O22/c1-23(2)16-26-17-52(9,65)44-27-10-11-32-50(7)14-13-33(49(5,6)31(50)12-15-51(32,8)53(27)21-54(44,76-26)69-22-53)72-47-43(75-46-40(64)37(61)34(58)24(3)70-46)41(29(57)19-68-47)73-48-42(74-45-39(63)35(59)28(56)18-67-45)38(62)36(60)30(71-48)20-66-25(4)55/h16,24,26-48,56-65H,10-15,17-22H2,1-9H3 |
| SMILES | CC(=O)OCC1OC(OC2C(O)COC(OC3CCC4(C)C(CCC5(C)C4CCC4C6C(C)(O)CC(C=C(C)C)OC67CC45CO7)C3(C)C)C2OC2OC(C)C(O)C(O)C2O)C(OC2OCC(O)C(O)C2O)C(O)C1O |
MNX internals
| InChI (mnx) | InChI=1/C54H86O22/c1-23(2)16-26-17-52(9,65)44-27-10-11-32-50(7)14-13-33(49(5,6)31(50)12-15-51(32,8)53(27)21-54(44,76-26)69-22-53)72-47-43(75-46-40(64)37(61)34(58)24(3)70-46)41(29(57)19-68-47)73-48-42(74-45-39(63)35(59)28(56)18-67-45)38(62)36(60)30(71-48)20-66-25(4)55/h16,24,26-48,56-65H,10-15,17-22H2,1-9H3/t24?,26?,27?,28?,29?,30?,31?,32?,33?,34?,35?,36?,37?,38?,39?,40?,41?,42?,43?,44?,45?,46?,47?,48?,50?,51?,52?,53?,54? |
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| SMILES (mnx) | [CH3:1][C:23]([CH3:2])=[CH:16][CH:26]1[CH2:17][C:52]([CH3:9])([OH:65])[CH:44]2[CH:27]3[CH2:10][CH2:11][CH:32]4[C:50]5([CH3:7])[CH2:14][CH2:13][CH:33]([O:72][CH:47]6[CH:43]([O:75][CH:46]7[CH:40]([OH:64])[CH:37]([OH:61])[CH:34]([OH:58])[CH:24]([CH3:3])[O:70]7)[CH:41]([O:73][CH:48]7[CH:42]([O:74][CH:45]8[CH:39]([OH:63])[CH:35]([OH:59])[CH:28]([OH:56])[CH2:18][O:67]8)[CH:38]([OH:62])[CH:36]([OH:60])[CH:30]([CH2:20][O:66][C:25]([CH3:4])=[O:55])[O:71]7)[CH:29]([OH:57])[CH2:19][O:68]6)[C:49]([CH3:5])([CH3:6])[CH:31]5[CH2:12][CH2:15][C:51]4([CH3:8])[C:53]34[CH2:21][C:54]2([O:69][CH2:22]4)[O:76]1 |
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