| Properties | Image |
|---|
| MNX_ID | MNXM24633 |
 |
| reference | glycosphingo:OFTDAHKIOYQKPU_SUEIKCCSSA_M |
| formula | C87H153N4O36 |
| global charge | -1 |
| mol weight | 1831.173 |
| InChIKey | OFTDAHKIOYQKPU-SUEIKCCSSA-M |
| InChI | InChI=1S/C87H154N4O36/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-62(104)91-53(54(101)40-38-36-34-32-30-28-19-17-15-13-11-9-7-2)49-116-83-72(111)71(110)75(60(47-96)120-83)122-84-73(112)79(69(108)59(46-95)119-84)125-82-65(90-52(5)100)77(68(107)58(45-94)118-82)124-85-74(113)80(76(61(48-97)121-85)123-81-64(89-51(4)99)70(109)67(106)57(44-93)117-81)127-87(86(114)115)42-55(102)63(88-50(3)98)78(126-87)66(105)56(103)43-92/h20-21,38,40,53-61,63-85,92-97,101-103,105-113H,6-19,22-37,39,41-49H2,1-5H3,(H,88,98)(H,89,99)(H,90,100)(H,91,104)(H,114,115)/p-1/b21-20-,40-38+/t53-,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-,85-,87-/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](O[C@@H]4O[C@H](CO)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5NC(C)=O)[C@H](O[C@]5(C(=O)[O-])C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O5)[C@H]4O)[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/C87H154N4O36/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-62(104)91-53(54(101)40-38-36-34-32-30-28-19-17-15-13-11-9-7-2)49-116-83-72(111)71(110)75(60(47-96)120-83)122-84-73(112)79(69(108)59(46-95)119-84)125-82-65(90-52(5)100)77(68(107)58(45-94)118-82)124-85-74(113)80(76(61(48-97)121-85)123-81-64(89-51(4)99)70(109)67(106)57(44-93)117-81)127-87(86(114)115)42-55(102)63(88-50(3)98)78(126-87)66(105)56(103)43-92/h20-21,38,40,53-61,63-85,92-97,101-103,105-113H,6-19,22-37,39,41-49H2,1-5H3,(H,88,98)(H,89,99)(H,90,100)(H,91,104)(H,114,115)/b21-20-,40-38+/t53-,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-,85-,87-/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][CH2:29][CH2:31][CH2:33][CH2:35][CH2:37][CH2:39][CH2:41][C:62](=[N:91][C@@H:53]([CH2:49][O:116][C@H:83]1[C@H:72]([OH:111])[C@@H:71]([OH:110])[C@H:75]([O:122][C@H:84]2[C@H:73]([OH:112])[C@@H:79]([O:125][C@H:82]3[C@H:65]([N:90]=[C:52]([CH3:5])[OH:100])[C@@H:77]([O:124][C@H:85]4[C@H:74]([OH:113])[C@@H:80]([O:127][C@:87]5([C:86](=[O:114])[OH:115])[CH2:42][C@H:55]([OH:102])[C@@H:63]([N:88]=[C:50]([CH3:3])[OH:98])[C@H:78]([C@@H:66]([C@@H:56]([CH2:43][OH:92])[OH:103])[OH:105])[O:126]5)[C@@H:76]([O:123][C@H:81]5[C@H:64]([N:89]=[C:51]([CH3:4])[OH:99])[C@@H:70]([OH:109])[C@@H:67]([OH:106])[C@@H:57]([CH2:44][OH:93])[O:117]5)[C@@H:61]([CH2:48][OH:97])[O:121]4)[C@H:68]([OH:107])[C@@H:58]([CH2:45][OH:94])[O:118]3)[C@@H:69]([OH:108])[C@@H:59]([CH2:46][OH:95])[O:119]2)[C@@H:60]([CH2:47][OH:96])[O:120]1)[C@@H:54](/[CH:40]=[CH:38]/[CH2:36][CH2:34][CH2:32][CH2:30][CH2:28][CH2:19][CH2:17][CH2:15][CH2:13][CH2:11][CH2:9][CH2:7][CH3:2])[OH:101])[OH:104] |
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