| Properties | Image |
|---|
| MNX_ID | MNXM22774 |
 |
| reference | glycosphingo:WJUVOLFDOYEQNB_IMOWKEDYSA_M |
| formula | C95H168N5O41 |
| global charge | -1 |
| mol weight | 2036.383 |
| InChIKey | WJUVOLFDOYEQNB-IMOWKEDYSA-M |
| InChI | InChI=1S/C95H169N5O41/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-66(115)100-56(57(112)41-39-37-35-33-31-29-20-18-16-14-12-10-8-2)51-128-91-78(123)77(122)81(64(49-106)133-91)135-93-80(125)87(141-95(94(126)127)43-58(113)67(96-52(3)108)85(140-95)71(116)59(114)44-101)82(65(50-107)134-93)136-89-70(99-55(6)111)84(74(119)62(47-104)130-89)138-92-79(124)86(75(120)63(48-105)132-92)139-90-69(98-54(5)110)83(73(118)61(46-103)131-90)137-88-68(97-53(4)109)76(121)72(117)60(45-102)129-88/h39,41,56-65,67-93,101-107,112-114,116-125H,7-38,40,42-51H2,1-6H3,(H,96,108)(H,97,109)(H,98,110)(H,99,111)(H,100,115)(H,126,127)/p-1/b41-39+/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+,89-,90-,91+,92-,93-,95-/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]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@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6NC(C)=O)[C@H]5NC(C)=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)NC(=O)CCCCCCCCCCCCCCCCCCCCCCC |
MNX internals
| InChI (mnx) | InChI=1/C95H169N5O41/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-66(115)100-56(57(112)41-39-37-35-33-31-29-20-18-16-14-12-10-8-2)51-128-91-78(123)77(122)81(64(49-106)133-91)135-93-80(125)87(141-95(94(126)127)43-58(113)67(96-52(3)108)85(140-95)71(116)59(114)44-101)82(65(50-107)134-93)136-89-70(99-55(6)111)84(74(119)62(47-104)130-89)138-92-79(124)86(75(120)63(48-105)132-92)139-90-69(98-54(5)110)83(73(118)61(46-103)131-90)137-88-68(97-53(4)109)76(121)72(117)60(45-102)129-88/h39,41,56-65,67-93,101-107,112-114,116-125H,7-38,40,42-51H2,1-6H3,(H,96,108)(H,97,109)(H,98,110)(H,99,111)(H,100,115)(H,126,127)/b41-39+/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+,89-,90-,91+,92-,93-,95-/m0/s1 |
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| SMILES (mnx) | [CH3:1][CH2:7][CH2:9][CH2:11][CH2:13][CH2:15][CH2:17][CH2:19][CH2:21][CH2:22][CH2:23][CH2:24][CH2:25][CH2:26][CH2:27][CH2:28][CH2:30][CH2:32][CH2:34][CH2:36][CH2:38][CH2:40][CH2:42][C:66](=[N:100][C@@H:56]([CH2:51][O:128][C@H:91]1[C@H:78]([OH:123])[C@@H:77]([OH:122])[C@H:81]([O:135][C@H:93]2[C@H:80]([OH:125])[C@@H:87]([O:141][C@:95]3([C:94](=[O:126])[OH:127])[CH2:43][C@H:58]([OH:113])[C@@H:67]([N:96]=[C:52]([CH3:3])[OH:108])[C@H:85]([C@@H:71]([C@@H:59]([CH2:44][OH:101])[OH:114])[OH:116])[O:140]3)[C@@H:82]([O:136][C@H:89]3[C@H:70]([N:99]=[C:55]([CH3:6])[OH:111])[C@@H:84]([O:138][C@H:92]4[C@H:79]([OH:124])[C@@H:86]([O:139][C@H:90]5[C@H:69]([N:98]=[C:54]([CH3:5])[OH:110])[C@@H:83]([O:137][C@@H:88]6[C@H:68]([N:97]=[C:53]([CH3:4])[OH:109])[C@@H:76]([OH:121])[C@@H:72]([OH:117])[C@@H:60]([CH2:45][OH:102])[O:129]6)[C@@H:73]([OH:118])[C@@H:61]([CH2:46][OH:103])[O:131]5)[C@@H:75]([OH:120])[C@@H:63]([CH2:48][OH:105])[O:132]4)[C@@H:74]([OH:119])[C@@H:62]([CH2:47][OH:104])[O:130]3)[C@@H:65]([CH2:50][OH:107])[O:134]2)[C@@H:64]([CH2:49][OH:106])[O:133]1)[C@@H:57](/[CH:41]=[CH:39]/[CH2:37][CH2:35][CH2:33][CH2:31][CH2:29][CH2:20][CH2:18][CH2:16][CH2:14][CH2:12][CH2:10][CH2:8][CH3:2])[OH:112])[OH:115] |
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