| Properties | Image |
|---|
| MNX_ID | MNXM27093 |
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| reference | glycosphingo:KHCABOJMTUDPGS_FPPYGXJKSA_M |
| formula | C80H140N3O39 |
| global charge | -1 |
| mol weight | 1767.982 |
| InChIKey | KHCABOJMTUDPGS-FPPYGXJKSA-M |
| InChI | InChI=1S/C80H141N3O39/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-45(92)44(83-54(97)32-30-28-26-24-22-20-18-16-14-12-10-8-6-2)41-111-74-63(104)62(103)66(52(39-88)114-74)116-76-65(106)72(122-79(77(107)108)33-46(93)55(81-42(3)90)69(119-79)58(99)48(95)35-84)67(53(40-89)115-76)117-73-56(82-43(4)91)68(60(101)50(37-86)112-73)118-75-64(105)71(61(102)51(38-87)113-75)121-80(78(109)110)34-47(94)57(98)70(120-80)59(100)49(96)36-85/h29,31,44-53,55-76,84-89,92-96,98-106H,5-28,30,32-41H2,1-4H3,(H,81,90)(H,82,91)(H,83,97)(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@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@]3(C(=O)[O-])C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O3)[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(92)44(83-54(97)32-30-28-26-24-22-20-18-16-14-12-10-8-6-2)41-111-74-63(104)62(103)66(52(39-88)114-74)116-76-65(106)72(122-79(77(107)108)33-46(93)55(81-42(3)90)69(119-79)58(99)48(95)35-84)67(53(40-89)115-76)117-73-56(82-43(4)91)68(60(101)50(37-86)112-73)118-75-64(105)71(61(102)51(38-87)113-75)121-80(78(109)110)34-47(94)57(98)70(120-80)59(100)49(96)36-85/h29,31,44-53,55-76,84-89,92-96,98-106H,5-28,30,32-41H2,1-4H3,(H,81,90)(H,82,91)(H,83,97)(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]([CH2:41][O:111][C@H:74]1[C@H:63]([OH:104])[C@@H:62]([OH:103])[C@H:66]([O:116][C@H:76]2[C@H:65]([OH:106])[C@@H:72]([O:122][C@:79]3([C:77](=[O:107])[OH:108])[CH2:33][C@H:46]([OH:93])[C@@H:55]([N:81]=[C:42]([CH3:3])[OH:90])[C@H:69]([C@@H:58]([C@@H:48]([CH2:35][OH:84])[OH:95])[OH:99])[O:119]3)[C@@H:67]([O:117][C@H:73]3[C@H:56]([N:82]=[C:43]([CH3:4])[OH:91])[C@@H:68]([O:118][C@H:75]4[C@H:64]([OH:105])[C@@H:71]([O:121][C@:80]5([C:78](=[O:109])[OH:110])[CH2:34][C@H:47]([OH:94])[C@@H:57]([OH:98])[C@H:70]([C@@H:59]([C@@H:49]([CH2:36][OH:85])[OH:96])[OH:100])[O:120]5)[C@@H:61]([OH:102])[C@@H:51]([CH2:38][OH:87])[O:113]4)[C@@H:60]([OH:101])[C@@H:50]([CH2:37][OH:86])[O:112]3)[C@@H:53]([CH2:40][OH:89])[O:115]2)[C@@H:52]([CH2:39][OH:88])[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:97])[OH:92] |
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