| Properties | Image |
|---|
| MNX_ID | MNXM28372 |
 |
| reference | glycosphingo:KNPHOWGACAXKKR_TXYQUCKSSA_M |
| formula | C81H144N3O36 |
| global charge | -1 |
| mol weight | 1736.028 |
| InChIKey | KNPHOWGACAXKKR-TXYQUCKSSA-M |
| InChI | InChI=1S/C81H145N3O36/c1-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-56(96)84-47(48(93)35-33-31-29-27-25-23-18-16-14-12-10-8-6-2)44-109-76-65(103)64(102)69(55(43-90)114-76)115-77-66(104)72(61(99)52(40-87)111-77)117-75-58(83-46(4)92)70(60(98)51(39-86)110-75)116-78-67(105)73(62(100)53(41-88)112-78)118-79-68(106)74(63(101)54(42-89)113-79)120-81(80(107)108)37-49(94)57(82-45(3)91)71(119-81)59(97)50(95)38-85/h33,35,47-55,57-79,85-90,93-95,97-106H,5-32,34,36-44H2,1-4H3,(H,82,91)(H,83,92)(H,84,96)(H,107,108)/p-1/b35-33+/t47-,48+,49-,50+,51+,52+,53+,54+,55+,57+,58+,59+,60+,61-,62-,63-,64+,65+,66+,67+,68+,69+,70+,71+,72-,73-,74-,75-,76+,77-,78-,79-,81-/m0/s1 |
| SMILES | CCCCCCCCCCCCC/C=C/[C@@H](O)[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](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O[C@]6(C(=O)[O-])C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O6)[C@H]5O)[C@H]4O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCCCCCC |
MNX internals
| InChI (mnx) | InChI=1/C81H145N3O36/c1-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-56(96)84-47(48(93)35-33-31-29-27-25-23-18-16-14-12-10-8-6-2)44-109-76-65(103)64(102)69(55(43-90)114-76)115-77-66(104)72(61(99)52(40-87)111-77)117-75-58(83-46(4)92)70(60(98)51(39-86)110-75)116-78-67(105)73(62(100)53(41-88)112-78)118-79-68(106)74(63(101)54(42-89)113-79)120-81(80(107)108)37-49(94)57(82-45(3)91)71(119-81)59(97)50(95)38-85/h33,35,47-55,57-79,85-90,93-95,97-106H,5-32,34,36-44H2,1-4H3,(H,82,91)(H,83,92)(H,84,96)(H,107,108)/b35-33+/t47-,48+,49-,50+,51+,52+,53+,54+,55+,57+,58+,59+,60+,61-,62-,63-,64+,65+,66+,67+,68+,69+,70+,71+,72-,73-,74-,75-,76+,77-,78-,79-,81-/m0/s1 |
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| SMILES (mnx) | [CH3:1][CH2:5][CH2:7][CH2:9][CH2:11][CH2:13][CH2:15][CH2:17][CH2:19][CH2:20][CH2:21][CH2:22][CH2:24][CH2:26][CH2:28][CH2:30][CH2:32][CH2:34][CH2:36][C:56](=[N:84][C@@H:47]([CH2:44][O:109][C@H:76]1[C@H:65]([OH:103])[C@@H:64]([OH:102])[C@H:69]([O:115][C@H:77]2[C@H:66]([OH:104])[C@@H:72]([O:117][C@H:75]3[C@H:58]([N:83]=[C:46]([CH3:4])[OH:92])[C@@H:70]([O:116][C@H:78]4[C@H:67]([OH:105])[C@@H:73]([O:118][C@H:79]5[C@H:68]([OH:106])[C@@H:74]([O:120][C@:81]6([C:80](=[O:107])[OH:108])[CH2:37][C@H:49]([OH:94])[C@@H:57]([N:82]=[C:45]([CH3:3])[OH:91])[C@H:71]([C@@H:59]([C@@H:50]([CH2:38][OH:85])[OH:95])[OH:97])[O:119]6)[C@@H:63]([OH:101])[C@@H:54]([CH2:42][OH:89])[O:113]5)[C@@H:62]([OH:100])[C@@H:53]([CH2:41][OH:88])[O:112]4)[C@H:60]([OH:98])[C@@H:51]([CH2:39][OH:86])[O:110]3)[C@@H:61]([OH:99])[C@@H:52]([CH2:40][OH:87])[O:111]2)[C@@H:55]([CH2:43][OH:90])[O:114]1)[C@@H:48](/[CH:35]=[CH:33]/[CH2:31][CH2:29][CH2:27][CH2:25][CH2:23][CH2:18][CH2:16][CH2:14][CH2:12][CH2:10][CH2:8][CH2:6][CH3:2])[OH:93])[OH:96] |
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