| Properties | Image |
|---|
| MNX_ID | MNXM25152 |
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| reference | glycosphingo:UEENRMRFOIVKTH_RYEFPVQQSA_N |
| formula | C86H154N4O33 |
| global charge | 0 |
| mol weight | 1772.173 |
| InChIKey | UEENRMRFOIVKTH-RYEFPVQQSA-N |
| InChI | InChI=1S/C86H154N4O33/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-62(101)90-54(55(100)42-40-38-36-34-32-30-19-17-15-13-11-9-7-2)50-112-84-73(109)71(107)76(59(47-94)116-84)119-85-74(110)72(108)77(60(48-95)117-85)120-86-75(111)80(78(61(49-96)118-86)121-81-63(87-51(3)97)69(105)66(102)56(44-91)113-81)123-83-65(89-53(5)99)79(68(104)58(46-93)115-83)122-82-64(88-52(4)98)70(106)67(103)57(45-92)114-82/h20-21,40,42,54-61,63-86,91-96,100,102-111H,6-19,22-39,41,43-50H2,1-5H3,(H,87,97)(H,88,98)(H,89,99)(H,90,101)/b21-20-,42-40+/t54-,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+,85-,86+/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]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4NC(C)=O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5NC(C)=O)[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/C86H154N4O33/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-62(101)90-54(55(100)42-40-38-36-34-32-30-19-17-15-13-11-9-7-2)50-112-84-73(109)71(107)76(59(47-94)116-84)119-85-74(110)72(108)77(60(48-95)117-85)120-86-75(111)80(78(61(49-96)118-86)121-81-63(87-51(3)97)69(105)66(102)56(44-91)113-81)123-83-65(89-53(5)99)79(68(104)58(46-93)115-83)122-82-64(88-52(4)98)70(106)67(103)57(45-92)114-82/h20-21,40,42,54-61,63-86,91-96,100,102-111H,6-19,22-39,41,43-50H2,1-5H3,(H,87,97)(H,88,98)(H,89,99)(H,90,101)/b21-20-,42-40+/t54-,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+,85-,86+/m0/s1 |
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| SMILES (mnx) | [CH3:1][CH2:6][CH2:8][CH2:10][CH2:12][CH2:14][CH2:16][CH2:18]/[CH:20]=[CH:21]\[CH2:22][CH2:23][CH2:24][CH2:25][CH2:26][CH2:27][CH2:28][CH2:29][CH2:31][CH2:33][CH2:35][CH2:37][CH2:39][CH2:41][CH2:43][C:62](=[N:90][C@@H:54]([CH2:50][O:112][C@H:84]1[C@H:73]([OH:109])[C@@H:71]([OH:107])[C@H:76]([O:119][C@H:85]2[C@H:74]([OH:110])[C@@H:72]([OH:108])[C@@H:77]([O:120][C@@H:86]3[C@H:75]([OH:111])[C@@H:80]([O:123][C@H:83]4[C@H:65]([N:89]=[C:53]([CH3:5])[OH:99])[C@@H:79]([O:122][C@@H:82]5[C@H:64]([N:88]=[C:52]([CH3:4])[OH:98])[C@@H:70]([OH:106])[C@@H:67]([OH:103])[C@@H:57]([CH2:45][OH:92])[O:114]5)[C@@H:68]([OH:104])[C@@H:58]([CH2:46][OH:93])[O:115]4)[C@@H:78]([O:121][C@H:81]4[C@H:63]([N:87]=[C:51]([CH3:3])[OH:97])[C@@H:69]([OH:105])[C@@H:66]([OH:102])[C@@H:56]([CH2:44][OH:91])[O:113]4)[C@@H:61]([CH2:49][OH:96])[O:118]3)[C@@H:60]([CH2:48][OH:95])[O:117]2)[C@@H:59]([CH2:47][OH:94])[O:116]1)[C@@H:55](/[CH:42]=[CH:40]/[CH2:38][CH2:36][CH2:34][CH2:32][CH2:30][CH2:19][CH2:17][CH2:15][CH2:13][CH2:11][CH2:9][CH2:7][CH3:2])[OH:100])[OH:101] |
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