| Properties | Image |
|---|
| MNX_ID | MNXM22597 |
 |
| reference | glycosphingo:JIXXPOZGSFTWCJ_CRGOPFFNSA_N |
| formula | C70H130N2O23 |
| global charge | 0 |
| mol weight | 1367.801 |
| InChIKey | JIXXPOZGSFTWCJ-CRGOPFFNSA-N |
| InChI | InChI=1S/C70H130N2O23/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-54(79)72-48(49(78)40-38-36-34-32-30-28-17-15-13-11-9-7-5-2)46-88-68-62(86)60(84)65(53(45-76)92-68)94-70-63(87)66(57(81)51(43-74)90-70)95-67-55(71-47(3)77)58(82)64(52(44-75)91-67)93-69-61(85)59(83)56(80)50(42-73)89-69/h38,40,48-53,55-70,73-76,78,80-87H,4-37,39,41-46H2,1-3H3,(H,71,77)(H,72,79)/b40-38+/t48-,49+,50+,51+,52+,53+,55+,56-,57-,58+,59-,60+,61+,62+,63+,64+,65+,66-,67-,68+,69-,70-/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](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC |
MNX internals
| InChI (mnx) | InChI=1/C70H130N2O23/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-54(79)72-48(49(78)40-38-36-34-32-30-28-17-15-13-11-9-7-5-2)46-88-68-62(86)60(84)65(53(45-76)92-68)94-70-63(87)66(57(81)51(43-74)90-70)95-67-55(71-47(3)77)58(82)64(52(44-75)91-67)93-69-61(85)59(83)56(80)50(42-73)89-69/h38,40,48-53,55-70,73-76,78,80-87H,4-37,39,41-46H2,1-3H3,(H,71,77)(H,72,79)/b40-38+/t48-,49+,50+,51+,52+,53+,55+,56-,57-,58+,59-,60+,61+,62+,63+,64+,65+,66-,67-,68+,69-,70-/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][CH2:23][CH2:24][CH2:25][CH2:26][CH2:27][CH2:29][CH2:31][CH2:33][CH2:35][CH2:37][CH2:39][CH2:41][C:54](=[N:72][C@@H:48]([CH2:46][O:88][C@H:68]1[C@H:62]([OH:86])[C@@H:60]([OH:84])[C@H:65]([O:94][C@H:70]2[C@H:63]([OH:87])[C@@H:66]([O:95][C@H:67]3[C@H:55]([N:71]=[C:47]([CH3:3])[OH:77])[C@@H:58]([OH:82])[C@H:64]([O:93][C@H:69]4[C@H:61]([OH:85])[C@@H:59]([OH:83])[C@@H:56]([OH:80])[C@@H:50]([CH2:42][OH:73])[O:89]4)[C@@H:52]([CH2:44][OH:75])[O:91]3)[C@@H:57]([OH:81])[C@@H:51]([CH2:43][OH:74])[O:90]2)[C@@H:53]([CH2:45][OH:76])[O:92]1)[C@@H:49](/[CH:40]=[CH:38]/[CH2:36][CH2:34][CH2:32][CH2:30][CH2:28][CH2:17][CH2:15][CH2:13][CH2:11][CH2:9][CH2:7][CH2:5][CH3:2])[OH:78])[OH:79] |
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