| Properties | Image |
|---|
| MNX_ID | MNXM26901 |
 |
| reference | glycosphingo:MUVNTHSULHBWIX_MUDMAPTRSA_M |
| formula | C80H140N3O39 |
| global charge | -1 |
| mol weight | 1767.982 |
| InChIKey | MUVNTHSULHBWIX-MUDMAPTRSA-M |
| InChI | InChI=1S/C80H141N3O39/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-45(91)44(83-54(96)32-30-28-26-24-22-20-18-16-14-12-10-8-6-2)40-111-74-64(104)62(102)68(51(38-87)114-74)118-75-65(105)63(103)67(52(39-88)115-75)117-73-56(82-43(4)90)69(61(101)53(116-73)41-112-79(77(107)108)33-46(92)55(81-42(3)89)70(120-79)58(98)48(94)35-84)119-76-66(106)72(60(100)50(37-86)113-76)122-80(78(109)110)34-47(93)57(97)71(121-80)59(99)49(95)36-85/h29,31,44-53,55-76,84-88,91-95,97-106H,5-28,30,32-41H2,1-4H3,(H,81,89)(H,82,90)(H,83,96)(H,107,108)(H,109,110)/p-1/b31-29+/t44-,45+,46-,47-,48+,49+,50+,51+,52+,53+,55+,56+,57+,58+,59+,60-,61-,62+,63+,64+,65+,66+,67-,68+,69+,70+,71+,72-,73-,74+,75-,76-,79+,80-/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@]4(C(=O)[O-])C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O4)[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](O)[C@H]([C@H](O)[C@H](O)CO)O5)[C@H]4O)[C@H]3NC(C)=O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCC |
MNX internals
| InChI (mnx) | InChI=1/C80H141N3O39/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-45(91)44(83-54(96)32-30-28-26-24-22-20-18-16-14-12-10-8-6-2)40-111-74-64(104)62(102)68(51(38-87)114-74)118-75-65(105)63(103)67(52(39-88)115-75)117-73-56(82-43(4)90)69(61(101)53(116-73)41-112-79(77(107)108)33-46(92)55(81-42(3)89)70(120-79)58(98)48(94)35-84)119-76-66(106)72(60(100)50(37-86)113-76)122-80(78(109)110)34-47(93)57(97)71(121-80)59(99)49(95)36-85/h29,31,44-53,55-76,84-88,91-95,97-106H,5-28,30,32-41H2,1-4H3,(H,81,89)(H,82,90)(H,83,96)(H,107,108)(H,109,110)/b31-29+/t44-,45+,46-,47-,48+,49+,50+,51+,52+,53+,55+,56+,57+,58+,59+,60-,61-,62+,63+,64+,65+,66+,67-,68+,69+,70+,71+,72-,73-,74+,75-,76-,79+,80-/m0/s1 |
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| SMILES (mnx) | [CH3:1][CH2:5][CH2:7][CH2:9][CH2:11][CH2:13][CH2:15][CH2:17][CH2:19][CH2:21][CH2:23][CH2:25][CH2:27]/[CH:29]=[CH:31]/[C@H:45]([C@H:44]([CH2:40][O:111][C@H:74]1[C@H:64]([OH:104])[C@@H:62]([OH:102])[C@H:68]([O:118][C@H:75]2[C@H:65]([OH:105])[C@@H:63]([OH:103])[C@@H:67]([O:117][C@H:73]3[C@H:56]([N:82]=[C:43]([CH3:4])[OH:90])[C@@H:69]([O:119][C@H:76]4[C@H:66]([OH:106])[C@@H:72]([O:122][C@:80]5([C:78](=[O:109])[OH:110])[CH2:34][C@H:47]([OH:93])[C@@H:57]([OH:97])[C@H:71]([C@@H:59]([C@@H:49]([CH2:36][OH:85])[OH:95])[OH:99])[O:121]5)[C@@H:60]([OH:100])[C@@H:50]([CH2:37][OH:86])[O:113]4)[C@@H:61]([OH:101])[C@@H:53]([CH2:41][O:112][C@:79]4([C:77](=[O:107])[OH:108])[CH2:33][C@H:46]([OH:92])[C@@H:55]([N:81]=[C:42]([CH3:3])[OH:89])[C@H:70]([C@@H:58]([C@@H:48]([CH2:35][OH:84])[OH:94])[OH:98])[O:120]4)[O:116]3)[C@@H:52]([CH2:39][OH:88])[O:115]2)[C@@H:51]([CH2:38][OH:87])[O:114]1)[N:83]=[C:54]([CH2:32][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][CH3:2])[OH:96])[OH:91] |
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