| Properties | Image |
|---|
| MNX_ID | MNXM22661 |
 |
| reference | glycosphingo:DTAQUQHRTDDORG_KCCVBXHUSA_N |
| formula | C82H147NO43 |
| global charge | 0 |
| mol weight | 1835.042 |
| InChIKey | DTAQUQHRTDDORG-KCCVBXHUSA-N |
| InChI | InChI=1S/C82H147NO43/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-41(92)40(83-50(93)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)39-111-75-61(104)58(101)68(48(37-90)118-75)120-77-62(105)59(102)69(49(38-91)119-77)121-78-63(106)71(53(96)43(32-85)113-78)123-80-65(108)73(55(98)45(34-87)115-80)125-82-67(110)74(56(99)47(36-89)117-82)126-81-66(109)72(54(97)46(35-88)116-81)124-79-64(107)70(52(95)44(33-86)114-79)122-76-60(103)57(100)51(94)42(31-84)112-76/h27,29,40-49,51-82,84-92,94-110H,3-26,28,30-39H2,1-2H3,(H,83,93)/b29-27+/t40-,41+,42+,43+,44+,45+,46+,47+,48+,49+,51-,52-,53-,54-,55-,56-,57-,58+,59+,60+,61+,62+,63+,64+,65+,66+,67+,68+,69-,70-,71-,72-,73-,74-,75+,76+,77-,78+,79+,80+,81+,82+/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]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]6O[C@H](CO)[C@H](O)[C@H](O[C@H]7O[C@H](CO)[C@H](O)[C@H](O[C@H]8O[C@H](CO)[C@H](O)[C@H](O)[C@H]8O)[C@H]7O)[C@H]6O)[C@H]5O)[C@H]4O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCC |
MNX internals
| InChI (mnx) | InChI=1/C82H147NO43/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-41(92)40(83-50(93)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)39-111-75-61(104)58(101)68(48(37-90)118-75)120-77-62(105)59(102)69(49(38-91)119-77)121-78-63(106)71(53(96)43(32-85)113-78)123-80-65(108)73(55(98)45(34-87)115-80)125-82-67(110)74(56(99)47(36-89)117-82)126-81-66(109)72(54(97)46(35-88)116-81)124-79-64(107)70(52(95)44(33-86)114-79)122-76-60(103)57(100)51(94)42(31-84)112-76/h27,29,40-49,51-82,84-92,94-110H,3-26,28,30-39H2,1-2H3,(H,83,93)/b29-27+/t40-,41+,42+,43+,44+,45+,46+,47+,48+,49+,51-,52-,53-,54-,55-,56-,57-,58+,59+,60+,61+,62+,63+,64+,65+,66+,67+,68+,69-,70-,71-,72-,73-,74-,75+,76+,77-,78+,79+,80+,81+,82+/m0/s1 |
 |
| SMILES (mnx) | [CH3:1][CH2:3][CH2:5][CH2:7][CH2:9][CH2:11][CH2:13][CH2:15][CH2:17][CH2:19][CH2:21][CH2:23][CH2:25]/[CH:27]=[CH:29]/[C@H:41]([C@H:40]([CH2:39][O:111][C@H:75]1[C@H:61]([OH:104])[C@@H:58]([OH:101])[C@H:68]([O:120][C@H:77]2[C@H:62]([OH:105])[C@@H:59]([OH:102])[C@@H:69]([O:121][C@@H:78]3[C@H:63]([OH:106])[C@@H:71]([O:123][C@@H:80]4[C@H:65]([OH:108])[C@@H:73]([O:125][C@@H:82]5[C@H:67]([OH:110])[C@@H:74]([O:126][C@@H:81]6[C@H:66]([OH:109])[C@@H:72]([O:124][C@@H:79]7[C@H:64]([OH:107])[C@@H:70]([O:122][C@@H:76]8[C@H:60]([OH:103])[C@@H:57]([OH:100])[C@@H:51]([OH:94])[C@@H:42]([CH2:31][OH:84])[O:112]8)[C@@H:52]([OH:95])[C@@H:44]([CH2:33][OH:86])[O:114]7)[C@@H:54]([OH:97])[C@@H:46]([CH2:35][OH:88])[O:116]6)[C@@H:56]([OH:99])[C@@H:47]([CH2:36][OH:89])[O:117]5)[C@@H:55]([OH:98])[C@@H:45]([CH2:34][OH:87])[O:115]4)[C@@H:53]([OH:96])[C@@H:43]([CH2:32][OH:85])[O:113]3)[C@@H:49]([CH2:38][OH:91])[O:119]2)[C@@H:48]([CH2:37][OH:90])[O:118]1)[N:83]=[C:50]([CH2:30][CH2:28][CH2:26][CH2:24][CH2:22][CH2:20][CH2:18][CH2:16][CH2:14][CH2:12][CH2:10][CH2:8][CH2:6][CH2:4][CH3:2])[OH:93])[OH:92] |
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