| Properties | Image |
|---|
| MNX_ID | MNXM27078 |
 |
| reference | lipidmapsM:LMST01080074 |
| formula | C56H92O27 |
| global charge | 0 |
| mol weight | 1197.325 |
| InChIKey | KFCQAAFXMSJLHX-RHMZUCKFSA-N |
| InChI | InChI=1S/C56H92O27/c1-20-12-33(61)56(73-18-20)21(2)34-29(83-56)14-27-25-7-6-23-13-24(8-10-54(23,4)26(25)9-11-55(27,34)5)75-51-43(70)40(67)45(32(17-59)78-51)79-53-48(47(38(65)31(16-58)77-53)81-49-41(68)36(63)28(60)19-72-49)82-52-44(71)46(37(64)30(15-57)76-52)80-50-42(69)39(66)35(62)22(3)74-50/h20-53,57-71H,6-19H2,1-5H3/t20-,21+,22+,23+,24+,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+/m1/s1 |
| SMILES | C[C@H]1CO[C@@]2(O[C@H]3C[C@H]4[C@@H]5CC[C@H]6C[C@@H](O[C@@H]7O[C@H](CO)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O[C@@H]9OC[C@@H](O)[C@H](O)[C@H]9O)[C@H]8O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O[C@@H]9O[C@@H](C)[C@H](O)[C@@H](O)[C@H]9O)[C@H]8O)[C@H](O)[C@H]7O)CC[C@]6(C)[C@H]5CC[C@]4(C)[C@H]3[C@@H]2C)[C@H](O)C1 |
MNX internals
| InChI (mnx) | InChI=1/C56H92O27/c1-20-12-33(61)56(73-18-20)21(2)34-29(83-56)14-27-25-7-6-23-13-24(8-10-54(23,4)26(25)9-11-55(27,34)5)75-51-43(70)40(67)45(32(17-59)78-51)79-53-48(47(38(65)31(16-58)77-53)81-49-41(68)36(63)28(60)19-72-49)82-52-44(71)46(37(64)30(15-57)76-52)80-50-42(69)39(66)35(62)22(3)74-50/h20-53,57-71H,6-19H2,1-5H3/t20-,21+,22+,23+,24+,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+/m1/s1 |
 |
| SMILES (mnx) | [CH3:1][C@@H:20]1[CH2:12][C@@H:33]([OH:61])[C@@:56]2([C@@H:21]([CH3:2])[C@H:34]3[C@H:29]([CH2:14][C@H:27]4[C@@H:25]5[CH2:7][CH2:6][C@H:23]6[CH2:13][C@@H:24]([O:75][C@H:51]7[C@H:43]([OH:70])[C@@H:40]([OH:67])[C@@H:45]([O:79][C@H:53]8[C@H:48]([O:82][C@H:52]9[C@H:44]([OH:71])[C@@H:46]([O:80][C@H:50]%10[C@H:42]([OH:69])[C@H:39]([OH:66])[C@@H:35]([OH:62])[C@H:22]([CH3:3])[O:74]%10)[C@H:37]([OH:64])[C@@H:30]([CH2:15][OH:57])[O:76]9)[C@@H:47]([O:81][C@H:49]9[C@H:41]([OH:68])[C@@H:36]([OH:63])[C@H:28]([OH:60])[CH2:19][O:72]9)[C@H:38]([OH:65])[C@@H:31]([CH2:16][OH:58])[O:77]8)[C@@H:32]([CH2:17][OH:59])[O:78]7)[CH2:8][CH2:10][C@:54]6([CH3:4])[C@H:26]5[CH2:9][CH2:11][C@@:55]43[CH3:5])[O:83]2)[O:73][CH2:18]1 |
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