| Properties | Image |
|---|
| MNX_ID | MNXM23526 |
 |
| reference | glycosphingo:XWHIFRGKHMEHLR_GLNSHPKFSA_M |
| formula | C81H144N3O32 |
| global charge | -1 |
| mol weight | 1672.032 |
| InChIKey | XWHIFRGKHMEHLR-GLNSHPKFSA-M |
| InChI | InChI=1S/C81H145N3O32/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-59(95)83-51(52(92)40-38-36-34-32-30-28-17-15-13-11-9-7-5-2)49-107-77-68(102)67(101)72(58(47-89)111-77)113-78-69(103)74(64(98)55(44-86)108-78)114-76-62(82-50(3)91)66(100)71(57(46-88)110-76)112-79-70(104)75(65(99)56(45-87)109-79)116-81(80(105)106)42-53(93)61(84-60(96)48-90)73(115-81)63(97)54(94)43-85/h18-19,38,40,51-58,61-79,85-90,92-94,97-104H,4-17,20-37,39,41-49H2,1-3H3,(H,82,91)(H,83,95)(H,84,96)(H,105,106)/p-1/b19-18-,40-38+/t51-,52+,53-,54+,55+,56+,57+,58+,61+,62+,63+,64-,65-,66+,67+,68+,69+,70+,71+,72+,73+,74-,75-,76-,77+,78-,79-,81-/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](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@]5(C(=O)[O-])C[C@H](O)[C@@H](NC(=O)CO)[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)[C@H](O)/C=C/CCCCCCCCCCCCC |
MNX internals
| InChI (mnx) | InChI=1/C81H145N3O32/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-59(95)83-51(52(92)40-38-36-34-32-30-28-17-15-13-11-9-7-5-2)49-107-77-68(102)67(101)72(58(47-89)111-77)113-78-69(103)74(64(98)55(44-86)108-78)114-76-62(82-50(3)91)66(100)71(57(46-88)110-76)112-79-70(104)75(65(99)56(45-87)109-79)116-81(80(105)106)42-53(93)61(84-60(96)48-90)73(115-81)63(97)54(94)43-85/h18-19,38,40,51-58,61-79,85-90,92-94,97-104H,4-17,20-37,39,41-49H2,1-3H3,(H,82,91)(H,83,95)(H,84,96)(H,105,106)/b19-18-,40-38+/t51-,52+,53-,54+,55+,56+,57+,58+,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][CH2:4][CH2:6][CH2:8][CH2:10][CH2:12][CH2:14][CH2:16]/[CH:18]=[CH:19]\[CH2:20][CH2:21][CH2:22][CH2:23][CH2:24][CH2:25][CH2:26][CH2:27][CH2:29][CH2:31][CH2:33][CH2:35][CH2:37][CH2:39][CH2:41][C:59](=[N:83][C@@H:51]([CH2:49][O:107][C@H:77]1[C@H:68]([OH:102])[C@@H:67]([OH:101])[C@H:72]([O:113][C@H:78]2[C@H:69]([OH:103])[C@@H:74]([O:114][C@H:76]3[C@H:62]([N:82]=[C:50]([CH3:3])[OH:91])[C@@H:66]([OH:100])[C@H:71]([O:112][C@H:79]4[C@H:70]([OH:104])[C@@H:75]([O:116][C@:81]5([C:80](=[O:105])[OH:106])[CH2:42][C@H:53]([OH:93])[C@@H:61]([N:84]=[C:60]([CH2:48][OH:90])[OH:96])[C@H:73]([C@@H:63]([C@@H:54]([CH2:43][OH:85])[OH:94])[OH:97])[O:115]5)[C@@H:65]([OH:99])[C@@H:56]([CH2:45][OH:87])[O:109]4)[C@@H:57]([CH2:46][OH:88])[O:110]3)[C@@H:64]([OH:98])[C@@H:55]([CH2:44][OH:86])[O:108]2)[C@@H:58]([CH2:47][OH:89])[O:111]1)[C@@H:52](/[CH:40]=[CH:38]/[CH2:36][CH2:34][CH2:32][CH2:30][CH2:28][CH2:17][CH2:15][CH2:13][CH2:11][CH2:9][CH2:7][CH2:5][CH3:2])[OH:92])[OH:95] |
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