| Properties | Image |
|---|
| MNX_ID | MNXM145026 |
 |
| reference | hmdb:HMDB0038616 |
| formula | C56H92O27 |
| global charge | 0 |
| mol weight | 1197.325 |
| InChIKey | BTKYWGCMCQREJD-UHFFFAOYSA-N |
| InChI | InChI=1S/C56H92O27/c1-21(18-73-49-43(68)40(65)37(62)31(16-57)78-49)8-13-56(72)22(2)34-30(83-56)15-28-26-7-6-24-14-25(9-11-54(24,4)27(26)10-12-55(28,34)5)77-52-45(70)41(66)38(63)33(80-52)20-75-53-48(82-51-44(69)39(64)35(60)23(3)76-51)46(71)47(32(17-58)79-53)81-50-42(67)36(61)29(59)19-74-50/h6,21-23,25-53,57-72H,7-20H2,1-5H3 |
| SMILES | CC(CCC1(O)OC2CC3C4CC=C5CC(OC6OC(COC7OC(CO)C(OC8OCC(O)C(O)C8O)C(O)C7OC7OC(C)C(O)C(O)C7O)C(O)C(O)C6O)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O)C(O)C1O |
MNX internals
| InChI (mnx) | InChI=1/C56H92O27/c1-21(18-73-49-43(68)40(65)37(62)31(16-57)78-49)8-13-56(72)22(2)34-30(83-56)15-28-26-7-6-24-14-25(9-11-54(24,4)27(26)10-12-55(28,34)5)77-52-45(70)41(66)38(63)33(80-52)20-75-53-48(82-51-44(69)39(64)35(60)23(3)76-51)46(71)47(32(17-58)79-53)81-50-42(67)36(61)29(59)19-74-50/h6,21-23,25-53,57-72H,7-20H2,1-5H3/t21?,22?,23?,25?,26?,27?,28?,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? |
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| SMILES (mnx) | [CH3:1][CH:21]([CH2:8][CH2:13][C:56]1([OH:72])[CH:22]([CH3:2])[CH:34]2[CH:30]([CH2:15][CH:28]3[CH:26]4[CH2:7][CH:6]=[C:24]5[CH2:14][CH:25]([O:77][CH:52]6[CH:45]([OH:70])[CH:41]([OH:66])[CH:38]([OH:63])[CH:33]([CH2:20][O:75][CH:53]7[CH:48]([O:82][CH:51]8[CH:44]([OH:69])[CH:39]([OH:64])[CH:35]([OH:60])[CH:23]([CH3:3])[O:76]8)[CH:46]([OH:71])[CH:47]([O:81][CH:50]8[CH:42]([OH:67])[CH:36]([OH:61])[CH:29]([OH:59])[CH2:19][O:74]8)[CH:32]([CH2:17][OH:58])[O:79]7)[O:80]6)[CH2:9][CH2:11][C:54]5([CH3:4])[CH:27]4[CH2:10][CH2:12][C:55]32[CH3:5])[O:83]1)[CH2:18][O:73][CH:49]1[CH:43]([OH:68])[CH:40]([OH:65])[CH:37]([OH:62])[CH:31]([CH2:16][OH:57])[O:78]1 |
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