| Properties | Image |
|---|
| MNX_ID | MNXM22567 |
 |
| reference | glycosphingo:UKKYRXBYWCHHBF_XPXZOWOXSA_L |
| formula | C92H160N4O39 |
| global charge | -2 |
| mol weight | 1946.281 |
| InChIKey | UKKYRXBYWCHHBF-XPXZOWOXSA-L |
| InChI | InChI=1S/C92H162N4O39/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-66(110)96-56(57(105)42-40-38-36-34-32-30-19-17-15-13-11-9-7-2)51-124-86-77(118)75(116)79(63(49-100)127-86)130-88-78(119)84(135-92(90(122)123)45-59(107)68(94-54(4)103)83(134-92)71(112)61(109)47-98)80(64(50-101)128-88)131-85-69(95-55(5)104)81(132-87-76(117)74(115)72(113)62(48-99)126-87)73(114)65(129-85)52-125-91(89(120)121)44-58(106)67(93-53(3)102)82(133-91)70(111)60(108)46-97/h20-21,40,42,56-65,67-88,97-101,105-109,111-119H,6-19,22-39,41,43-52H2,1-5H3,(H,93,102)(H,94,103)(H,95,104)(H,96,110)(H,120,121)(H,122,123)/p-2/b21-20-,42-40+/t56-,57+,58-,59-,60+,61+,62+,63+,64+,65+,67+,68+,69+,70+,71+,72-,73-,74-,75+,76+,77+,78+,79+,80-,81+,82+,83+,84+,85-,86+,87-,88-,91+,92-/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@]4(C(=O)[O-])C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O4)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3NC(C)=O)[C@H](O[C@]3(C(=O)[O-])C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O3)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)/C=C/CCCCCCCCCCCCC |
MNX internals
| InChI (mnx) | InChI=1/C92H162N4O39/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-66(110)96-56(57(105)42-40-38-36-34-32-30-19-17-15-13-11-9-7-2)51-124-86-77(118)75(116)79(63(49-100)127-86)130-88-78(119)84(135-92(90(122)123)45-59(107)68(94-54(4)103)83(134-92)71(112)61(109)47-98)80(64(50-101)128-88)131-85-69(95-55(5)104)81(132-87-76(117)74(115)72(113)62(48-99)126-87)73(114)65(129-85)52-125-91(89(120)121)44-58(106)67(93-53(3)102)82(133-91)70(111)60(108)46-97/h20-21,40,42,56-65,67-88,97-101,105-109,111-119H,6-19,22-39,41,43-52H2,1-5H3,(H,93,102)(H,94,103)(H,95,104)(H,96,110)(H,120,121)(H,122,123)/b21-20-,42-40+/t56-,57+,58-,59-,60+,61+,62+,63+,64+,65+,67+,68+,69+,70+,71+,72-,73-,74-,75+,76+,77+,78+,79+,80-,81+,82+,83+,84+,85-,86+,87-,88-,91+,92-/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:66](=[N:96][C@@H:56]([CH2:51][O:124][C@H:86]1[C@H:77]([OH:118])[C@@H:75]([OH:116])[C@H:79]([O:130][C@H:88]2[C@H:78]([OH:119])[C@@H:84]([O:135][C@:92]3([C:90](=[O:122])[OH:123])[CH2:45][C@H:59]([OH:107])[C@@H:68]([N:94]=[C:54]([CH3:4])[OH:103])[C@H:83]([C@@H:71]([C@@H:61]([CH2:47][OH:98])[OH:109])[OH:112])[O:134]3)[C@@H:80]([O:131][C@H:85]3[C@H:69]([N:95]=[C:55]([CH3:5])[OH:104])[C@@H:81]([O:132][C@H:87]4[C@H:76]([OH:117])[C@@H:74]([OH:115])[C@@H:72]([OH:113])[C@@H:62]([CH2:48][OH:99])[O:126]4)[C@@H:73]([OH:114])[C@@H:65]([CH2:52][O:125][C@:91]4([C:89](=[O:120])[OH:121])[CH2:44][C@H:58]([OH:106])[C@@H:67]([N:93]=[C:53]([CH3:3])[OH:102])[C@H:82]([C@@H:70]([C@@H:60]([CH2:46][OH:97])[OH:108])[OH:111])[O:133]4)[O:129]3)[C@@H:64]([CH2:50][OH:101])[O:128]2)[C@@H:63]([CH2:49][OH:100])[O:127]1)[C@@H:57](/[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:105])[OH:110] |
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