| Properties | Image |
|---|
| MNX_ID | MNXM25459 |
 |
| reference | glycosphingo:KGPFAUQGETUAJC_ABHAARGPSA_M |
| formula | C89H157N4O36 |
| global charge | -1 |
| mol weight | 1859.227 |
| InChIKey | KGPFAUQGETUAJC-ABHAARGPSA-M |
| InChI | InChI=1S/C89H158N4O36/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-64(104)93-55(56(101)42-40-38-36-34-32-30-19-17-15-13-11-9-7-2)49-118-85-77(114)75(112)80(61(48-97)123-85)127-87-78(115)82(71(108)62(124-87)50-119-83-66(91-53(4)99)72(109)69(106)59(46-95)121-83)128-84-67(92-54(5)100)73(110)79(60(47-96)122-84)126-86-76(113)74(111)70(107)63(125-86)51-120-89(88(116)117)44-57(102)65(90-52(3)98)81(129-89)68(105)58(103)45-94/h20-21,40,42,55-63,65-87,94-97,101-103,105-115H,6-19,22-39,41,43-51H2,1-5H3,(H,90,98)(H,91,99)(H,92,100)(H,93,104)(H,116,117)/p-1/b21-20-,42-40+/t55-,56+,57-,58+,59+,60+,61+,62+,63+,65+,66+,67+,68+,69+,70-,71-,72+,73+,74-,75+,76+,77+,78+,79+,80+,81+,82-,83+,84-,85+,86-,87-,89+/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]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO[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](O)[C@H](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/C89H158N4O36/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-64(104)93-55(56(101)42-40-38-36-34-32-30-19-17-15-13-11-9-7-2)49-118-85-77(114)75(112)80(61(48-97)123-85)127-87-78(115)82(71(108)62(124-87)50-119-83-66(91-53(4)99)72(109)69(106)59(46-95)121-83)128-84-67(92-54(5)100)73(110)79(60(47-96)122-84)126-86-76(113)74(111)70(107)63(125-86)51-120-89(88(116)117)44-57(102)65(90-52(3)98)81(129-89)68(105)58(103)45-94/h20-21,40,42,55-63,65-87,94-97,101-103,105-115H,6-19,22-39,41,43-51H2,1-5H3,(H,90,98)(H,91,99)(H,92,100)(H,93,104)(H,116,117)/b21-20-,42-40+/t55-,56+,57-,58+,59+,60+,61+,62+,63+,65+,66+,67+,68+,69+,70-,71-,72+,73+,74-,75+,76+,77+,78+,79+,80+,81+,82-,83+,84-,85+,86-,87-,89+/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:64](=[N:93][C@@H:55]([CH2:49][O:118][C@H:85]1[C@H:77]([OH:114])[C@@H:75]([OH:112])[C@H:80]([O:127][C@H:87]2[C@H:78]([OH:115])[C@@H:82]([O:128][C@H:84]3[C@H:67]([N:92]=[C:54]([CH3:5])[OH:100])[C@@H:73]([OH:110])[C@H:79]([O:126][C@H:86]4[C@H:76]([OH:113])[C@@H:74]([OH:111])[C@@H:70]([OH:107])[C@@H:63]([CH2:51][O:120][C@:89]5([C:88](=[O:116])[OH:117])[CH2:44][C@H:57]([OH:102])[C@@H:65]([N:90]=[C:52]([CH3:3])[OH:98])[C@H:81]([C@@H:68]([C@@H:58]([CH2:45][OH:94])[OH:103])[OH:105])[O:129]5)[O:125]4)[C@@H:60]([CH2:47][OH:96])[O:122]3)[C@@H:71]([OH:108])[C@@H:62]([CH2:50][O:119][C@H:83]3[C@H:66]([N:91]=[C:53]([CH3:4])[OH:99])[C@@H:72]([OH:109])[C@H:69]([OH:106])[C@@H:59]([CH2:46][OH:95])[O:121]3)[O:124]2)[C@@H:61]([CH2:48][OH:97])[O:123]1)[C@@H:56](/[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:101])[OH:104] |
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