| Properties | Image |
|---|
| MNX_ID | MNXM522268 |
 |
| reference | glycosphingo:BCYAUHDGYWZHAW_JMUUNKNISA_N |
| formula | C56H99NO18 |
| global charge | 0 |
| mol weight | 1074.397 |
| InChIKey | BCYAUHDGYWZHAW-JMUUNKNISA-N |
| InChI | InChI=1S/C56H99NO18/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-44(62)57-39(40(61)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2)38-70-54-50(68)47(65)52(42(36-59)72-54)75-56-51(69)48(66)53(43(37-60)73-56)74-55-49(67)46(64)45(63)41(35-58)71-55/h11,13,17-18,20,22,31,33,39-43,45-56,58-61,63-69H,3-10,12,14-16,19,21,23-30,32,34-38H2,1-2H3,(H,57,62)/b13-11-,18-17-,22-20-,33-31+/t39-,40+,41+,42+,43+,45-,46-,47+,48+,49+,50+,51+,52+,53-,54+,55+,56-/m0/s1 |
| SMILES | CCCCC/C=C\C/C=C\C/C=C\CCCCCCC(=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/C56H99NO18/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-44(62)57-39(40(61)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2)38-70-54-50(68)47(65)52(42(36-59)72-54)75-56-51(69)48(66)53(43(37-60)73-56)74-55-49(67)46(64)45(63)41(35-58)71-55/h11,13,17-18,20,22,31,33,39-43,45-56,58-61,63-69H,3-10,12,14-16,19,21,23-30,32,34-38H2,1-2H3,(H,57,62)/b13-11-,18-17-,22-20-,33-31+/t39-,40+,41+,42+,43+,45-,46-,47+,48+,49+,50+,51+,52+,53-,54+,55+,56-/m0/s1 |
 |
| SMILES (mnx) | [CH3:1][CH2:3][CH2:5][CH2:7][CH2:9]/[CH:11]=[CH:13]\[CH2:15]/[CH:17]=[CH:18]\[CH2:19]/[CH:20]=[CH:22]\[CH2:24][CH2:26][CH2:28][CH2:30][CH2:32][CH2:34][C:44](=[N:57][C@@H:39]([CH2:38][O:70][C@H:54]1[C@H:50]([OH:68])[C@@H:47]([OH:65])[C@H:52]([O:75][C@H:56]2[C@H:51]([OH:69])[C@@H:48]([OH:66])[C@@H:53]([O:74][C@@H:55]3[C@H:49]([OH:67])[C@@H:46]([OH:64])[C@@H:45]([OH:63])[C@@H:41]([CH2:35][OH:58])[O:71]3)[C@@H:43]([CH2:37][OH:60])[O:73]2)[C@@H:42]([CH2:36][OH:59])[O:72]1)[C@@H:40](/[CH:33]=[CH:31]/[CH2:29][CH2:27][CH2:25][CH2:23][CH2:21][CH2:16][CH2:14][CH2:12][CH2:10][CH2:8][CH2:6][CH2:4][CH3:2])[OH:61])[OH:62] |
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