| Properties | Image |
|---|
| MNX_ID | MNXM24629 |
 |
| reference | glycosphingo:NEJYTJASZQLUPQ_FDBCIAHFSA_N |
| formula | C88H157N3O38 |
| global charge | 0 |
| mol weight | 1865.207 |
| InChIKey | NEJYTJASZQLUPQ-FDBCIAHFSA-N |
| InChI | InChI=1S/C88H157N3O38/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-60(102)91-51(52(101)39-37-35-33-31-29-27-18-16-14-12-10-8-6-2)48-116-84-72(112)70(110)78(59(47-98)123-84)126-88-74(114)80(65(105)55(43-94)120-88)128-83-61(89-49(3)99)67(107)76(57(45-96)121-83)124-86-73(113)79(64(104)54(42-93)118-86)127-82-62(90-50(4)100)68(108)77(58(46-97)122-82)125-87-75(115)81(66(106)56(44-95)119-87)129-85-71(111)69(109)63(103)53(41-92)117-85/h19-20,37,39,51-59,61-88,92-98,101,103-115H,5-18,21-36,38,40-48H2,1-4H3,(H,89,99)(H,90,100)(H,91,102)/b20-19-,39-37+/t51-,52+,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-,80-,81-,82-,83-,84+,85+,86-,87-,88-/m0/s1 |
| SMILES | CCCCCCCC/C=C\CCCCCCCCCCCCCC(=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](O[C@@H]3O[C@H](CO)[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]6O[C@H](CO)[C@H](O)[C@H](O[C@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@H]6O)[C@H](O)[C@H]5NC(C)=O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)/C=C/CCCCCCCCCCCCC |
MNX internals
| InChI (mnx) | InChI=1/C88H157N3O38/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-60(102)91-51(52(101)39-37-35-33-31-29-27-18-16-14-12-10-8-6-2)48-116-84-72(112)70(110)78(59(47-98)123-84)126-88-74(114)80(65(105)55(43-94)120-88)128-83-61(89-49(3)99)67(107)76(57(45-96)121-83)124-86-73(113)79(64(104)54(42-93)118-86)127-82-62(90-50(4)100)68(108)77(58(46-97)122-82)125-87-75(115)81(66(106)56(44-95)119-87)129-85-71(111)69(109)63(103)53(41-92)117-85/h19-20,37,39,51-59,61-88,92-98,101,103-115H,5-18,21-36,38,40-48H2,1-4H3,(H,89,99)(H,90,100)(H,91,102)/b20-19-,39-37+/t51-,52+,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-,80-,81-,82-,83-,84+,85+,86-,87-,88-/m0/s1 |
 |
| 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][CH2:28][CH2:30][CH2:32][CH2:34][CH2:36][CH2:38][CH2:40][C:60](=[N:91][C@@H:51]([CH2:48][O:116][C@H:84]1[C@H:72]([OH:112])[C@@H:70]([OH:110])[C@H:78]([O:126][C@H:88]2[C@H:74]([OH:114])[C@@H:80]([O:128][C@H:83]3[C@H:61]([N:89]=[C:49]([CH3:3])[OH:99])[C@@H:67]([OH:107])[C@H:76]([O:124][C@H:86]4[C@H:73]([OH:113])[C@@H:79]([O:127][C@H:82]5[C@H:62]([N:90]=[C:50]([CH3:4])[OH:100])[C@@H:68]([OH:108])[C@H:77]([O:125][C@H:87]6[C@H:75]([OH:115])[C@@H:81]([O:129][C@@H:85]7[C@H:71]([OH:111])[C@@H:69]([OH:109])[C@@H:63]([OH:103])[C@@H:53]([CH2:41][OH:92])[O:117]7)[C@@H:66]([OH:106])[C@@H:56]([CH2:44][OH:95])[O:119]6)[C@@H:58]([CH2:46][OH:97])[O:122]5)[C@@H:64]([OH:104])[C@@H:54]([CH2:42][OH:93])[O:118]4)[C@@H:57]([CH2:45][OH:96])[O:121]3)[C@@H:65]([OH:105])[C@@H:55]([CH2:43][OH:94])[O:120]2)[C@@H:59]([CH2:47][OH:98])[O:123]1)[C@@H:52](/[CH:39]=[CH:37]/[CH2:35][CH2:33][CH2:31][CH2:29][CH2:27][CH2:18][CH2:16][CH2:14][CH2:12][CH2:10][CH2:8][CH2:6][CH3:2])[OH:101])[OH:102] |
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