| Properties | Image |
|---|
| MNX_ID | MNXM23818 |
 |
| reference | glycosphingo:LJSUJJOQWRGYJY_XFEXPUNYSA_N |
| formula | C106H186N6O53 |
| global charge | 0 |
| mol weight | 2392.643 |
| InChIKey | LJSUJJOQWRGYJY-XFEXPUNYSA-N |
| InChI | InChI=1S/C106H186N6O53/c1-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-66(128)112-54(55(127)36-34-32-30-28-26-24-21-19-17-15-13-11-9-2)47-146-102-84(141)83(140)89(64(46-121)156-102)158-103-85(142)95(79(136)61(43-118)153-103)164-100-71(111-53(7)126)92(76(133)60(42-117)151-100)161-106-88(145)96(165-101-70(110-52(6)125)91(75(132)59(41-116)152-101)160-105-87(144)94(78(135)63(45-120)155-105)163-99-68(108-50(4)123)82(139)73(130)57(39-114)150-99)80(137)65(157-106)48-147-97-69(109-51(5)124)90(74(131)58(40-115)148-97)159-104-86(143)93(77(134)62(44-119)154-104)162-98-67(107-49(3)122)81(138)72(129)56(38-113)149-98/h34,36,54-65,67-106,113-121,127,129-145H,8-33,35,37-48H2,1-7H3,(H,107,122)(H,108,123)(H,109,124)(H,110,125)(H,111,126)(H,112,128)/b36-34+/t54-,55+,56+,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-,94-,95-,96-,97+,98+,99+,100-,101-,102+,103-,104-,105-,106-/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]5O[C@H](CO)[C@@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7NC(C)=O)[C@H]6O)[C@H]5NC(C)=O)[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]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7NC(C)=O)[C@H]6O)[C@H]5NC(C)=O)[C@H]4O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCCCC |
MNX internals
| InChI (mnx) | InChI=1/C106H186N6O53/c1-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-66(128)112-54(55(127)36-34-32-30-28-26-24-21-19-17-15-13-11-9-2)47-146-102-84(141)83(140)89(64(46-121)156-102)158-103-85(142)95(79(136)61(43-118)153-103)164-100-71(111-53(7)126)92(76(133)60(42-117)151-100)161-106-88(145)96(165-101-70(110-52(6)125)91(75(132)59(41-116)152-101)160-105-87(144)94(78(135)63(45-120)155-105)163-99-68(108-50(4)123)82(139)73(130)57(39-114)150-99)80(137)65(157-106)48-147-97-69(109-51(5)124)90(74(131)58(40-115)148-97)159-104-86(143)93(77(134)62(44-119)154-104)162-98-67(107-49(3)122)81(138)72(129)56(38-113)149-98/h34,36,54-65,67-106,113-121,127,129-145H,8-33,35,37-48H2,1-7H3,(H,107,122)(H,108,123)(H,109,124)(H,110,125)(H,111,126)(H,112,128)/b36-34+/t54-,55+,56+,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-,94-,95-,96-,97+,98+,99+,100-,101-,102+,103-,104-,105-,106-/m0/s1 |
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| SMILES (mnx) | [CH3:1][CH2:8][CH2:10][CH2:12][CH2:14][CH2:16][CH2:18][CH2:20][CH2:22][CH2:23][CH2:25][CH2:27][CH2:29][CH2:31][CH2:33][CH2:35][CH2:37][C:66](=[N:112][C@@H:54]([CH2:47][O:146][C@H:102]1[C@H:84]([OH:141])[C@@H:83]([OH:140])[C@H:89]([O:158][C@H:103]2[C@H:85]([OH:142])[C@@H:95]([O:164][C@H:100]3[C@H:71]([N:111]=[C:53]([CH3:7])[OH:126])[C@@H:92]([O:161][C@H:106]4[C@H:88]([OH:145])[C@@H:96]([O:165][C@H:101]5[C@H:70]([N:110]=[C:52]([CH3:6])[OH:125])[C@@H:91]([O:160][C@H:105]6[C@H:87]([OH:144])[C@@H:94]([O:163][C@@H:99]7[C@H:68]([N:108]=[C:50]([CH3:4])[OH:123])[C@@H:82]([OH:139])[C@@H:73]([OH:130])[C@@H:57]([CH2:39][OH:114])[O:150]7)[C@@H:78]([OH:135])[C@@H:63]([CH2:45][OH:120])[O:155]6)[C@H:75]([OH:132])[C@@H:59]([CH2:41][OH:116])[O:152]5)[C@@H:80]([OH:137])[C@@H:65]([CH2:48][O:147][C@H:97]5[C@H:69]([N:109]=[C:51]([CH3:5])[OH:124])[C@@H:90]([O:159][C@H:104]6[C@H:86]([OH:143])[C@@H:93]([O:162][C@@H:98]7[C@H:67]([N:107]=[C:49]([CH3:3])[OH:122])[C@@H:81]([OH:138])[C@@H:72]([OH:129])[C@@H:56]([CH2:38][OH:113])[O:149]7)[C@@H:77]([OH:134])[C@@H:62]([CH2:44][OH:119])[O:154]6)[C@H:74]([OH:131])[C@@H:58]([CH2:40][OH:115])[O:148]5)[O:157]4)[C@H:76]([OH:133])[C@@H:60]([CH2:42][OH:117])[O:151]3)[C@@H:79]([OH:136])[C@@H:61]([CH2:43][OH:118])[O:153]2)[C@@H:64]([CH2:46][OH:121])[O:156]1)[C@@H:55](/[CH:36]=[CH:34]/[CH2:32][CH2:30][CH2:28][CH2:26][CH2:24][CH2:21][CH2:19][CH2:17][CH2:15][CH2:13][CH2:11][CH2:9][CH3:2])[OH:127])[OH:128] |
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