| Properties | Image |
|---|
| MNX_ID | MNXM522258 |
 |
| reference | glycosphingo:XRPQSEBNLXORQZ_CLKPPHQTSA_N |
| formula | C54H99NO18 |
| global charge | 0 |
| mol weight | 1050.375 |
| InChIKey | XRPQSEBNLXORQZ-CLKPPHQTSA-N |
| InChI | InChI=1S/C54H99NO18/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-42(60)55-37(38(59)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2)36-68-52-48(66)45(63)50(40(34-57)70-52)73-54-49(67)46(64)51(41(35-58)71-54)72-53-47(65)44(62)43(61)39(33-56)69-53/h17-18,29,31,37-41,43-54,56-59,61-67H,3-16,19-28,30,32-36H2,1-2H3,(H,55,60)/b18-17-,31-29+/t37-,38+,39+,40+,41+,43-,44-,45+,46+,47+,48+,49+,50+,51-,52+,53+,54-/m0/s1 |
| SMILES | CCCCCCCC/C=C\CCCCCCCC(=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]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)/C=C/CCCCCCCCCCCCC |
MNX internals
| InChI (mnx) | InChI=1/C54H99NO18/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-42(60)55-37(38(59)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2)36-68-52-48(66)45(63)50(40(34-57)70-52)73-54-49(67)46(64)51(41(35-58)71-54)72-53-47(65)44(62)43(61)39(33-56)69-53/h17-18,29,31,37-41,43-54,56-59,61-67H,3-16,19-28,30,32-36H2,1-2H3,(H,55,60)/b18-17-,31-29+/t37-,38+,39+,40+,41+,43-,44-,45+,46+,47+,48+,49+,50+,51-,52+,53+,54-/m0/s1 |
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| SMILES (mnx) | [CH3:1][CH2:3][CH2:5][CH2:7][CH2:9][CH2:11][CH2:13][CH2:15]/[CH:17]=[CH:18]\[CH2:20][CH2:22][CH2:24][CH2:26][CH2:28][CH2:30][CH2:32][C:42](=[N:55][C@@H:37]([CH2:36][O:68][C@H:52]1[C@H:48]([OH:66])[C@@H:45]([OH:63])[C@H:50]([O:73][C@H:54]2[C@H:49]([OH:67])[C@@H:46]([OH:64])[C@@H:51]([O:72][C@@H:53]3[C@H:47]([OH:65])[C@@H:44]([OH:62])[C@@H:43]([OH:61])[C@@H:39]([CH2:33][OH:56])[O:69]3)[C@@H:41]([CH2:35][OH:58])[O:71]2)[C@@H:40]([CH2:34][OH:57])[O:70]1)[C@@H:38](/[CH:31]=[CH:29]/[CH2:27][CH2:25][CH2:23][CH2:21][CH2:19][CH2:16][CH2:14][CH2:12][CH2:10][CH2:8][CH2:6][CH2:4][CH3:2])[OH:59])[OH:60] |
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