| Properties | Image |
|---|
| MNX_ID | MNXM23510 |
 |
| reference | glycosphingo:GZXCRUHUVIBIPD_HFTVDDINSA_M |
| formula | C81H146N3O31 |
| global charge | -1 |
| mol weight | 1658.049 |
| InChIKey | GZXCRUHUVIBIPD-HFTVDDINSA-M |
| InChI | InChI=1S/C81H147N3O31/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-60(94)84-52(53(91)41-39-37-35-33-31-29-18-16-14-12-10-8-6-2)48-106-77-70(102)68(100)73(58(47-88)110-77)113-79-71(103)75(65(97)56(45-86)108-79)114-76-62(83-51(4)90)66(98)72(57(46-87)109-76)112-78-69(101)67(99)64(96)59(111-78)49-107-81(80(104)105)43-54(92)61(82-50(3)89)74(115-81)63(95)55(93)44-85/h39,41,52-59,61-79,85-88,91-93,95-103H,5-38,40,42-49H2,1-4H3,(H,82,89)(H,83,90)(H,84,94)(H,104,105)/p-1/b41-39+/t52-,53+,54-,55+,56+,57+,58+,59+,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@]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](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC |
MNX internals
| InChI (mnx) | InChI=1/C81H147N3O31/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-60(94)84-52(53(91)41-39-37-35-33-31-29-18-16-14-12-10-8-6-2)48-106-77-70(102)68(100)73(58(47-88)110-77)113-79-71(103)75(65(97)56(45-86)108-79)114-76-62(83-51(4)90)66(98)72(57(46-87)109-76)112-78-69(101)67(99)64(96)59(111-78)49-107-81(80(104)105)43-54(92)61(82-50(3)89)74(115-81)63(95)55(93)44-85/h39,41,52-59,61-79,85-88,91-93,95-103H,5-38,40,42-49H2,1-4H3,(H,82,89)(H,83,90)(H,84,94)(H,104,105)/b41-39+/t52-,53+,54-,55+,56+,57+,58+,59+,61+,62+,63+,64-,65-,66+,67-,68+,69+,70+,71+,72+,73+,74+,75-,76-,77+,78-,79-,81+/m0/s1 |
 |
| SMILES (mnx) | [CH3:1][CH2:5][CH2:7][CH2:9][CH2:11][CH2:13][CH2:15][CH2:17][CH2:19][CH2:20][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:60](=[N:84][C@@H:52]([CH2:48][O:106][C@H:77]1[C@H:70]([OH:102])[C@@H:68]([OH:100])[C@H:73]([O:113][C@H:79]2[C@H:71]([OH:103])[C@@H:75]([O:114][C@H:76]3[C@H:62]([N:83]=[C:51]([CH3:4])[OH:90])[C@@H:66]([OH:98])[C@H:72]([O:112][C@H:78]4[C@H:69]([OH:101])[C@@H:67]([OH:99])[C@@H:64]([OH:96])[C@@H:59]([CH2:49][O:107][C@:81]5([C:80](=[O:104])[OH:105])[CH2:43][C@H:54]([OH:92])[C@@H:61]([N:82]=[C:50]([CH3:3])[OH:89])[C@H:74]([C@@H:63]([C@@H:55]([CH2:44][OH:85])[OH:93])[OH:95])[O:115]5)[O:111]4)[C@@H:57]([CH2:46][OH:87])[O:109]3)[C@@H:65]([OH:97])[C@@H:56]([CH2:45][OH:86])[O:108]2)[C@@H:58]([CH2:47][OH:88])[O:110]1)[C@@H:53](/[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:91])[OH:94] |
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