| Properties | Image |
|---|
| MNX_ID | MNXM27235 |
 |
| reference | glycosphingo:NRBYFEGEPXZRLB_ZUFUWIDESA_N |
| formula | C88H156N2O39 |
| global charge | 0 |
| mol weight | 1866.191 |
| InChIKey | NRBYFEGEPXZRLB-ZUFUWIDESA-N |
| InChI | InChI=1S/C88H156N2O39/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-62(102)90-52(53(97)40-38-36-34-32-30-28-17-15-13-11-9-7-5-2)49-118-82-72(111)70(109)76(59(47-94)121-82)125-83-73(112)71(110)75(60(48-95)122-83)124-81-63(89-51(3)96)77(69(108)61(123-81)50-119-87(85(114)115)42-54(98)64(103)78(127-87)66(105)56(100)44-91)126-84-74(113)80(68(107)58(46-93)120-84)129-88(86(116)117)43-55(99)65(104)79(128-88)67(106)57(101)45-92/h18-19,38,40,52-61,63-84,91-95,97-101,103-113H,4-17,20-37,39,41-50H2,1-3H3,(H,89,96)(H,90,102)(H,114,115)(H,116,117)/b19-18-,40-38+/t52-,53+,54-,55-,56+,57+,58+,59+,60+,61+,63+,64+,65+,66+,67+,68-,69-,70+,71+,72+,73+,74+,75-,76+,77+,78+,79+,80-,81-,82+,83-,84-,87+,88-/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@]4(C(=O)O)C[C@H](O)[C@@H](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)[C@H](O)/C=C/CCCCCCCCCCCCC |
MNX internals
| InChI (mnx) | InChI=1/C88H156N2O39/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-62(102)90-52(53(97)40-38-36-34-32-30-28-17-15-13-11-9-7-5-2)49-118-82-72(111)70(109)76(59(47-94)121-82)125-83-73(112)71(110)75(60(48-95)122-83)124-81-63(89-51(3)96)77(69(108)61(123-81)50-119-87(85(114)115)42-54(98)64(103)78(127-87)66(105)56(100)44-91)126-84-74(113)80(68(107)58(46-93)120-84)129-88(86(116)117)43-55(99)65(104)79(128-88)67(106)57(101)45-92/h18-19,38,40,52-61,63-84,91-95,97-101,103-113H,4-17,20-37,39,41-50H2,1-3H3,(H,89,96)(H,90,102)(H,114,115)(H,116,117)/b19-18-,40-38+/t52-,53+,54-,55-,56+,57+,58+,59+,60+,61+,63+,64+,65+,66+,67+,68-,69-,70+,71+,72+,73+,74+,75-,76+,77+,78+,79+,80-,81-,82+,83-,84-,87+,88-/m0/s1 |
 |
| 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:62](=[N:90][C@@H:52]([CH2:49][O:118][C@H:82]1[C@H:72]([OH:111])[C@@H:70]([OH:109])[C@H:76]([O:125][C@H:83]2[C@H:73]([OH:112])[C@@H:71]([OH:110])[C@@H:75]([O:124][C@H:81]3[C@H:63]([N:89]=[C:51]([CH3:3])[OH:96])[C@@H:77]([O:126][C@H:84]4[C@H:74]([OH:113])[C@@H:80]([O:129][C@:88]5([C:86](=[O:116])[OH:117])[CH2:43][C@H:55]([OH:99])[C@@H:65]([OH:104])[C@H:79]([C@@H:67]([C@@H:57]([CH2:45][OH:92])[OH:101])[OH:106])[O:128]5)[C@@H:68]([OH:107])[C@@H:58]([CH2:46][OH:93])[O:120]4)[C@@H:69]([OH:108])[C@@H:61]([CH2:50][O:119][C@:87]4([C:85](=[O:114])[OH:115])[CH2:42][C@H:54]([OH:98])[C@@H:64]([OH:103])[C@H:78]([C@@H:66]([C@@H:56]([CH2:44][OH:91])[OH:100])[OH:105])[O:127]4)[O:123]3)[C@@H:60]([CH2:48][OH:95])[O:122]2)[C@@H:59]([CH2:47][OH:94])[O:121]1)[C@@H:53](/[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:97])[OH:102] |
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