| Properties | Image |
|---|
| MNX_ID | MNXM522068 |
 |
| reference | glycosphingo:ACQQIGWNAFUYEG_JDDLNSMQSA_N |
| formula | C59H110N2O18 |
| global charge | 0 |
| mol weight | 1135.525 |
| InChIKey | ACQQIGWNAFUYEG-JDDLNSMQSA-N |
| InChI | InChI=1S/C59H110N2O18/c1-4-6-8-10-12-14-16-18-19-20-21-22-24-26-28-30-32-34-36-47(67)61-42(43(66)35-33-31-29-27-25-23-17-15-13-11-9-7-5-2)40-74-58-53(72)51(70)56(45(38-63)76-58)79-59-54(73)52(71)55(46(39-64)77-59)78-57-48(60-41(3)65)50(69)49(68)44(37-62)75-57/h33,35,42-46,48-59,62-64,66,68-73H,4-32,34,36-40H2,1-3H3,(H,60,65)(H,61,67)/b35-33+/t42-,43+,44+,45+,46+,48+,49-,50+,51+,52+,53+,54+,55-,56+,57-,58+,59-/m0/s1 |
| SMILES | CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCCCCCCC |
MNX internals
| InChI (mnx) | InChI=1/C59H110N2O18/c1-4-6-8-10-12-14-16-18-19-20-21-22-24-26-28-30-32-34-36-47(67)61-42(43(66)35-33-31-29-27-25-23-17-15-13-11-9-7-5-2)40-74-58-53(72)51(70)56(45(38-63)76-58)79-59-54(73)52(71)55(46(39-64)77-59)78-57-48(60-41(3)65)50(69)49(68)44(37-62)75-57/h33,35,42-46,48-59,62-64,66,68-73H,4-32,34,36-40H2,1-3H3,(H,60,65)(H,61,67)/b35-33+/t42-,43+,44+,45+,46+,48+,49-,50+,51+,52+,53+,54+,55-,56+,57-,58+,59-/m0/s1 |
 |
| SMILES (mnx) | [CH3:1][CH2:4][CH2:6][CH2:8][CH2:10][CH2:12][CH2:14][CH2:16][CH2:18][CH2:19][CH2:20][CH2:21][CH2:22][CH2:24][CH2:26][CH2:28][CH2:30][CH2:32][CH2:34][CH2:36][C:47](=[N:61][C@@H:42]([CH2:40][O:74][C@H:58]1[C@H:53]([OH:72])[C@@H:51]([OH:70])[C@H:56]([O:79][C@H:59]2[C@H:54]([OH:73])[C@@H:52]([OH:71])[C@@H:55]([O:78][C@H:57]3[C@H:48]([N:60]=[C:41]([CH3:3])[OH:65])[C@@H:50]([OH:69])[C@@H:49]([OH:68])[C@@H:44]([CH2:37][OH:62])[O:75]3)[C@@H:46]([CH2:39][OH:64])[O:77]2)[C@@H:45]([CH2:38][OH:63])[O:76]1)[C@@H:43](/[CH:35]=[CH:33]/[CH2:31][CH2:29][CH2:27][CH2:25][CH2:23][CH2:17][CH2:15][CH2:13][CH2:11][CH2:9][CH2:7][CH2:5][CH3:2])[OH:66])[OH:67] |
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