| Properties | Image |
|---|
| MNX_ID | MNXM23170 |
 |
| reference | glycosphingo:ZFFVVRJCAANFAR_LMLAPTLJSA_M |
| formula | C81H144N3O31 |
| global charge | -1 |
| mol weight | 1656.033 |
| InChIKey | ZFFVVRJCAANFAR-LMLAPTLJSA-M |
| InChI | InChI=1S/C81H145N3O31/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(95)84-52(53(92)41-39-37-35-33-31-29-18-16-14-12-10-8-6-2)49-106-77-68(101)66(99)71(58(47-88)109-77)111-78-69(102)67(100)72(59(48-89)110-78)112-79-70(103)75(65(98)57(46-87)108-79)113-76-62(83-51(4)91)74(64(97)56(45-86)107-76)115-81(80(104)105)43-54(93)61(82-50(3)90)73(114-81)63(96)55(94)44-85/h19-20,39,41,52-59,61-79,85-89,92-94,96-103H,5-18,21-38,40,42-49H2,1-4H3,(H,82,90)(H,83,91)(H,84,95)(H,104,105)/p-1/b20-19-,41-39+/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 | 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@]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]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/C81H145N3O31/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(95)84-52(53(92)41-39-37-35-33-31-29-18-16-14-12-10-8-6-2)49-106-77-68(101)66(99)71(58(47-88)109-77)111-78-69(102)67(100)72(59(48-89)110-78)112-79-70(103)75(65(98)57(46-87)108-79)113-76-62(83-51(4)91)74(64(97)56(45-86)107-76)115-81(80(104)105)43-54(93)61(82-50(3)90)73(114-81)63(96)55(94)44-85/h19-20,39,41,52-59,61-79,85-89,92-94,96-103H,5-18,21-38,40,42-49H2,1-4H3,(H,82,90)(H,83,91)(H,84,95)(H,104,105)/b20-19-,41-39+/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 |
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| 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:60](=[N:84][C@@H:52]([CH2:49][O:106][C@H:77]1[C@H:68]([OH:101])[C@@H:66]([OH:99])[C@H:71]([O:111][C@H:78]2[C@H:69]([OH:102])[C@@H:67]([OH:100])[C@@H:72]([O:112][C@@H:79]3[C@H:70]([OH:103])[C@@H:75]([O:113][C@H:76]4[C@H:62]([N:83]=[C:51]([CH3:4])[OH:91])[C@@H:74]([O:115][C@:81]5([C:80](=[O:104])[OH:105])[CH2:43][C@H:54]([OH:93])[C@@H:61]([N:82]=[C:50]([CH3:3])[OH:90])[C@H:73]([C@@H:63]([C@@H:55]([CH2:44][OH:85])[OH:94])[OH:96])[O:114]5)[C@@H:64]([OH:97])[C@@H:56]([CH2:45][OH:86])[O:107]4)[C@@H:65]([OH:98])[C@@H:57]([CH2:46][OH:87])[O:108]3)[C@@H:59]([CH2:48][OH:89])[O:110]2)[C@@H:58]([CH2:47][OH:88])[O:109]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:92])[OH:95] |
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