| Properties | Image |
|---|
| MNX_ID | MNXM27884 |
 |
| reference | glycosphingo:YJWREDCFJWYOOM_MALHUHHFSA_N |
| formula | C70H127N3O23 |
| global charge | 0 |
| mol weight | 1378.784 |
| InChIKey | YJWREDCFJWYOOM-MALHUHHFSA-N |
| InChI | InChI=1S/C70H127N3O23/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-54(81)73-48(49(80)39-37-35-33-31-29-27-18-16-14-12-10-8-6-2)45-89-69-62(87)61(86)64(52(43-76)92-69)94-70-63(88)66(96-68-56(72-47(4)79)60(85)58(83)51(42-75)91-68)65(53(44-77)93-70)95-67-55(71-46(3)78)59(84)57(82)50(41-74)90-67/h19-20,37,39,48-53,55-70,74-77,80,82-88H,5-18,21-36,38,40-45H2,1-4H3,(H,71,78)(H,72,79)(H,73,81)/b20-19-,39-37+/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 | CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)N[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]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)/C=C/CCCCCCCCCCCCC |
MNX internals
| InChI (mnx) | InChI=1/C70H127N3O23/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-54(81)73-48(49(80)39-37-35-33-31-29-27-18-16-14-12-10-8-6-2)45-89-69-62(87)61(86)64(52(43-76)92-69)94-70-63(88)66(96-68-56(72-47(4)79)60(85)58(83)51(42-75)91-68)65(53(44-77)93-70)95-67-55(71-46(3)78)59(84)57(82)50(41-74)90-67/h19-20,37,39,48-53,55-70,74-77,80,82-88H,5-18,21-36,38,40-45H2,1-4H3,(H,71,78)(H,72,79)(H,73,81)/b20-19-,39-37+/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][CH2:5][CH2:7][CH2:9][CH2:11][CH2:13][CH2:15][CH2:17]/[CH:19]=[CH:20]\[CH2:21][CH2:22][CH2:23][CH2:24][CH2:25][CH2:26][CH2:28][CH2:30][CH2:32][CH2:34][CH2:36][CH2:38][CH2:40][C:54](=[N:73][C@@H:48]([CH2:45][O:89][C@H:69]1[C@H:62]([OH:87])[C@@H:61]([OH:86])[C@H:64]([O:94][C@H:70]2[C@H:63]([OH:88])[C@@H:66]([O:96][C@H:68]3[C@H:56]([N:72]=[C:47]([CH3:4])[OH:79])[C@@H:60]([OH:85])[C@H:58]([OH:83])[C@@H:51]([CH2:42][OH:75])[O:91]3)[C@@H:65]([O:95][C@H:67]3[C@H:55]([N:71]=[C:46]([CH3:3])[OH:78])[C@@H:59]([OH:84])[C@@H:57]([OH:82])[C@@H:50]([CH2:41][OH:74])[O:90]3)[C@@H:53]([CH2:44][OH:77])[O:93]2)[C@@H:52]([CH2:43][OH:76])[O:92]1)[C@@H:49](/[CH:39]=[CH:37]/[CH2:35][CH2:33][CH2:31][CH2:29][CH2:27][CH2:18][CH2:16][CH2:14][CH2:12][CH2:10][CH2:8][CH2:6][CH3:2])[OH:80])[OH:81] |
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