| Properties | Image |
|---|
| MNX_ID | MNXM1101223 |
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| reference | glycosphingo:XQHKAVASMZCXSO_RACRQTCHSA_N |
| formula | C78H141N3O28 |
| global charge | 0 |
| mol weight | 1568.979 |
| InChIKey | XQHKAVASMZCXSO-RACRQTCHSA-N |
| InChI | InChI=1S/C78H141N3O28/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-58(90)81-51(52(89)41-39-37-35-33-31-29-18-16-14-12-10-8-6-2)48-100-76-67(97)65(95)70(56(46-85)104-76)106-77-68(98)66(96)71(57(47-86)105-77)107-78-69(99)73(63(93)55(45-84)103-78)109-75-60(80-50(4)88)72(62(92)54(44-83)102-75)108-74-59(79-49(3)87)64(94)61(91)53(43-82)101-74/h19-20,39,41,51-57,59-78,82-86,89,91-99H,5-18,21-38,40,42-48H2,1-4H3,(H,79,87)(H,80,88)(H,81,90)/b20-19-,41-39+/t51-,52+,53+,54+,55+,56+,57+,59+,60+,61-,62-,63-,64+,65+,66+,67+,68+,69+,70+,71-,72+,73-,74+,75-,76+,77-,78+/m0/s1 |
| SMILES | CCCCCCCC/C=C\CCCCCCCCCCCCCCCC(=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]4O[C@H](CO)[C@H](O)[C@H](O[C@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5NC(C)=O)[C@H]4NC(C)=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/C78H141N3O28/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-58(90)81-51(52(89)41-39-37-35-33-31-29-18-16-14-12-10-8-6-2)48-100-76-67(97)65(95)70(56(46-85)104-76)106-77-68(98)66(96)71(57(47-86)105-77)107-78-69(99)73(63(93)55(45-84)103-78)109-75-60(80-50(4)88)72(62(92)54(44-83)102-75)108-74-59(79-49(3)87)64(94)61(91)53(43-82)101-74/h19-20,39,41,51-57,59-78,82-86,89,91-99H,5-18,21-38,40,42-48H2,1-4H3,(H,79,87)(H,80,88)(H,81,90)/b20-19-,41-39+/t51-,52+,53+,54+,55+,56+,57+,59+,60+,61-,62-,63-,64+,65+,66+,67+,68+,69+,70+,71-,72+,73-,74+,75-,76+,77-,78+/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][CH2:27][CH2:28][CH2:30][CH2:32][CH2:34][CH2:36][CH2:38][CH2:40][CH2:42][C:58](=[N:81][C@@H:51]([CH2:48][O:100][C@H:76]1[C@H:67]([OH:97])[C@@H:65]([OH:95])[C@H:70]([O:106][C@H:77]2[C@H:68]([OH:98])[C@@H:66]([OH:96])[C@@H:71]([O:107][C@@H:78]3[C@H:69]([OH:99])[C@@H:73]([O:109][C@H:75]4[C@H:60]([N:80]=[C:50]([CH3:4])[OH:88])[C@@H:72]([O:108][C@@H:74]5[C@H:59]([N:79]=[C:49]([CH3:3])[OH:87])[C@@H:64]([OH:94])[C@@H:61]([OH:91])[C@@H:53]([CH2:43][OH:82])[O:101]5)[C@@H:62]([OH:92])[C@@H:54]([CH2:44][OH:83])[O:102]4)[C@@H:63]([OH:93])[C@@H:55]([CH2:45][OH:84])[O:103]3)[C@@H:57]([CH2:47][OH:86])[O:105]2)[C@@H:56]([CH2:46][OH:85])[O:104]1)[C@@H:52](/[CH:41]=[CH:39]/[CH2:37][CH2:35][CH2:33][CH2:31][CH2:29][CH2:18][CH2:16][CH2:14][CH2:12][CH2:10][CH2:8][CH2:6][CH3:2])[OH:89])[OH:90] |
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