| Properties | Image |
|---|
| MNX_ID | MNXM27935 |
 |
| reference | lipidmapsM:LMST01080085 |
| formula | C57H94O27 |
| global charge | 0 |
| mol weight | 1211.352 |
| InChIKey | MFJOPTACMIVEQX-SHYJAFBNSA-N |
| InChI | InChI=1S/C57H94O27/c1-21-8-13-57(73-20-21)22(2)34-29(84-57)15-28-26-7-6-24-14-25(9-11-55(24,4)27(26)10-12-56(28,34)5)75-51-43(70)41(68)46(33(19-61)79-51)80-52-45(72)48(38(65)32(18-60)76-52)82-54-49(40(67)36(63)30(16-58)78-54)83-53-44(71)47(37(64)31(17-59)77-53)81-50-42(69)39(66)35(62)23(3)74-50/h21-54,58-72H,6-20H2,1-5H3/t21-,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+,57-/m1/s1 |
| SMILES | C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[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]7O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C |
MNX internals
| InChI (mnx) | InChI=1/C57H94O27/c1-21-8-13-57(73-20-21)22(2)34-29(84-57)15-28-26-7-6-24-14-25(9-11-55(24,4)27(26)10-12-56(28,34)5)75-51-43(70)41(68)46(33(19-61)79-51)80-52-45(72)48(38(65)32(18-60)76-52)82-54-49(40(67)36(63)30(16-58)78-54)83-53-44(71)47(37(64)31(17-59)77-53)81-50-42(69)39(66)35(62)23(3)74-50/h21-54,58-72H,6-20H2,1-5H3/t21-,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+,57-/m1/s1 |
 |
| SMILES (mnx) | [CH3:1][C@@H:21]1[CH2:8][CH2:13][C@@:57]2([C@@H:22]([CH3:2])[C@H:34]3[C@H:29]([CH2:15][C@H:28]4[C@@H:26]5[CH2:7][CH2:6][C@H:24]6[CH2:14][C@@H:25]([O:75][C@H:51]7[C@H:43]([OH:70])[C@@H:41]([OH:68])[C@@H:46]([O:80][C@H:52]8[C@H:45]([OH:72])[C@@H:48]([O:82][C@H:54]9[C@H:49]([O:83][C@H:53]%10[C@H:44]([OH:71])[C@@H:47]([O:81][C@H:50]%11[C@H:42]([OH:69])[C@H:39]([OH:66])[C@@H:35]([OH:62])[C@H:23]([CH3:3])[O:74]%11)[C@H:37]([OH:64])[C@@H:31]([CH2:17][OH:59])[O:77]%10)[C@@H:40]([OH:67])[C@H:36]([OH:63])[C@@H:30]([CH2:16][OH:58])[O:78]9)[C@H:38]([OH:65])[C@@H:32]([CH2:18][OH:60])[O:76]8)[C@@H:33]([CH2:19][OH:61])[O:79]7)[CH2:9][CH2:11][C@:55]6([CH3:4])[C@H:27]5[CH2:10][CH2:12][C@@:56]43[CH3:5])[O:84]2)[O:73][CH2:20]1 |
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