| Properties | Image |
|---|
| MNX_ID | MNXM23037 |
 |
| reference | glycosphingo:IJKYWCLYJMIRSV_HHQNJMFISA_M |
| formula | C81H143N4O36 |
| global charge | -1 |
| mol weight | 1749.027 |
| InChIKey | IJKYWCLYJMIRSV-HHQNJMFISA-M |
| InChI | InChI=1S/C81H144N4O36/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-56(98)85-47(48(95)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2)43-110-77-66(105)65(104)70(54(41-90)114-77)117-78-67(106)73(62(101)52(39-88)112-78)119-76-59(84-46(5)94)64(103)69(53(40-89)113-76)116-79-68(107)74(71(55(42-91)115-79)118-75-58(83-45(4)93)63(102)61(100)51(38-87)111-75)121-81(80(108)109)36-49(96)57(82-44(3)92)72(120-81)60(99)50(97)37-86/h32,34,47-55,57-79,86-91,95-97,99-107H,6-31,33,35-43H2,1-5H3,(H,82,92)(H,83,93)(H,84,94)(H,85,98)(H,108,109)/p-1/b34-32+/t47-,48+,49-,50+,51+,52+,53+,54+,55+,57+,58+,59+,60+,61-,62-,63+,64+,65+,66+,67+,68+,69+,70+,71-,72+,73-,74+,75-,76-,77+,78-,79-,81-/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](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5NC(C)=O)[C@H](O[C@]5(C(=O)[O-])C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O5)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCCCC |
MNX internals
| InChI (mnx) | InChI=1/C81H144N4O36/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-56(98)85-47(48(95)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2)43-110-77-66(105)65(104)70(54(41-90)114-77)117-78-67(106)73(62(101)52(39-88)112-78)119-76-59(84-46(5)94)64(103)69(53(40-89)113-76)116-79-68(107)74(71(55(42-91)115-79)118-75-58(83-45(4)93)63(102)61(100)51(38-87)111-75)121-81(80(108)109)36-49(96)57(82-44(3)92)72(120-81)60(99)50(97)37-86/h32,34,47-55,57-79,86-91,95-97,99-107H,6-31,33,35-43H2,1-5H3,(H,82,92)(H,83,93)(H,84,94)(H,85,98)(H,108,109)/b34-32+/t47-,48+,49-,50+,51+,52+,53+,54+,55+,57+,58+,59+,60+,61-,62-,63+,64+,65+,66+,67+,68+,69+,70+,71-,72+,73-,74+,75-,76-,77+,78-,79-,81-/m0/s1 |
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| SMILES (mnx) | [CH3:1][CH2:6][CH2:8][CH2:10][CH2:12][CH2:14][CH2:16][CH2:18][CH2:20][CH2:21][CH2:23][CH2:25][CH2:27][CH2:29][CH2:31][CH2:33][CH2:35][C:56](=[N:85][C@@H:47]([CH2:43][O:110][C@H:77]1[C@H:66]([OH:105])[C@@H:65]([OH:104])[C@H:70]([O:117][C@H:78]2[C@H:67]([OH:106])[C@@H:73]([O:119][C@H:76]3[C@H:59]([N:84]=[C:46]([CH3:5])[OH:94])[C@@H:64]([OH:103])[C@H:69]([O:116][C@H:79]4[C@H:68]([OH:107])[C@@H:74]([O:121][C@:81]5([C:80](=[O:108])[OH:109])[CH2:36][C@H:49]([OH:96])[C@@H:57]([N:82]=[C:44]([CH3:3])[OH:92])[C@H:72]([C@@H:60]([C@@H:50]([CH2:37][OH:86])[OH:97])[OH:99])[O:120]5)[C@@H:71]([O:118][C@H:75]5[C@H:58]([N:83]=[C:45]([CH3:4])[OH:93])[C@@H:63]([OH:102])[C@@H:61]([OH:100])[C@@H:51]([CH2:38][OH:87])[O:111]5)[C@@H:55]([CH2:42][OH:91])[O:115]4)[C@@H:53]([CH2:40][OH:89])[O:113]3)[C@@H:62]([OH:101])[C@@H:52]([CH2:39][OH:88])[O:112]2)[C@@H:54]([CH2:41][OH:90])[O:114]1)[C@@H:48](/[CH:34]=[CH:32]/[CH2:30][CH2:28][CH2:26][CH2:24][CH2:22][CH2:19][CH2:17][CH2:15][CH2:13][CH2:11][CH2:9][CH2:7][CH3:2])[OH:95])[OH:98] |
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