| Properties | Image |
|---|
| MNX_ID | MNXM24341 |
 |
| reference | glycosphingo:PSSIFNAZNOARPC_DWTAINDOSA_M |
| formula | C107H188N5O51 |
| global charge | -1 |
| mol weight | 2360.665 |
| InChIKey | PSSIFNAZNOARPC-DWTAINDOSA-M |
| InChI | InChI=1S/C107H189N5O51/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-70(129)112-58(59(126)41-39-37-35-33-31-29-20-18-16-14-12-10-8-2)53-146-101-84(139)83(138)92(69(52-121)154-101)158-104-87(142)96(78(133)64(47-116)149-104)161-99-73(110-56(5)124)81(136)90(67(50-119)152-99)156-102-85(140)94(76(131)62(45-114)147-102)159-98-72(109-55(4)123)80(135)89(66(49-118)151-98)155-103-86(141)95(77(132)63(46-115)148-103)160-100-74(111-57(6)125)82(137)91(68(51-120)153-100)157-105-88(143)97(79(134)65(48-117)150-105)163-107(106(144)145)43-60(127)71(108-54(3)122)93(162-107)75(130)61(128)44-113/h39,41,58-69,71-105,113-121,126-128,130-143H,7-38,40,42-53H2,1-6H3,(H,108,122)(H,109,123)(H,110,124)(H,111,125)(H,112,129)(H,144,145)/p-1/b41-39+/t58-,59+,60-,61+,62+,63+,64+,65+,66+,67+,68+,69+,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-,107-/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]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[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]8O[C@H](CO)[C@H](O)[C@H](O[C@]9(C(=O)[O-])C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O9)[C@H]8O)[C@H](O)[C@H]7NC(C)=O)[C@H]6O)[C@H](O)[C@H]5NC(C)=O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCCCCCCCCCC |
MNX internals
| InChI (mnx) | InChI=1/C107H189N5O51/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-70(129)112-58(59(126)41-39-37-35-33-31-29-20-18-16-14-12-10-8-2)53-146-101-84(139)83(138)92(69(52-121)154-101)158-104-87(142)96(78(133)64(47-116)149-104)161-99-73(110-56(5)124)81(136)90(67(50-119)152-99)156-102-85(140)94(76(131)62(45-114)147-102)159-98-72(109-55(4)123)80(135)89(66(49-118)151-98)155-103-86(141)95(77(132)63(46-115)148-103)160-100-74(111-57(6)125)82(137)91(68(51-120)153-100)157-105-88(143)97(79(134)65(48-117)150-105)163-107(106(144)145)43-60(127)71(108-54(3)122)93(162-107)75(130)61(128)44-113/h39,41,58-69,71-105,113-121,126-128,130-143H,7-38,40,42-53H2,1-6H3,(H,108,122)(H,109,123)(H,110,124)(H,111,125)(H,112,129)(H,144,145)/b41-39+/t58-,59+,60-,61+,62+,63+,64+,65+,66+,67+,68+,69+,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-,107-/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:70](=[N:112][C@@H:58]([CH2:53][O:146][C@H:101]1[C@H:84]([OH:139])[C@@H:83]([OH:138])[C@H:92]([O:158][C@H:104]2[C@H:87]([OH:142])[C@@H:96]([O:161][C@H:99]3[C@H:73]([N:110]=[C:56]([CH3:5])[OH:124])[C@@H:81]([OH:136])[C@H:90]([O:156][C@H:102]4[C@H:85]([OH:140])[C@@H:94]([O:159][C@H:98]5[C@H:72]([N:109]=[C:55]([CH3:4])[OH:123])[C@@H:80]([OH:135])[C@H:89]([O:155][C@H:103]6[C@H:86]([OH:141])[C@@H:95]([O:160][C@H:100]7[C@H:74]([N:111]=[C:57]([CH3:6])[OH:125])[C@@H:82]([OH:137])[C@H:91]([O:157][C@H:105]8[C@H:88]([OH:143])[C@@H:97]([O:163][C@:107]9([C:106](=[O:144])[OH:145])[CH2:43][C@H:60]([OH:127])[C@@H:71]([N:108]=[C:54]([CH3:3])[OH:122])[C@H:93]([C@@H:75]([C@@H:61]([CH2:44][OH:113])[OH:128])[OH:130])[O:162]9)[C@@H:79]([OH:134])[C@@H:65]([CH2:48][OH:117])[O:150]8)[C@@H:68]([CH2:51][OH:120])[O:153]7)[C@@H:77]([OH:132])[C@@H:63]([CH2:46][OH:115])[O:148]6)[C@@H:66]([CH2:49][OH:118])[O:151]5)[C@@H:76]([OH:131])[C@@H:62]([CH2:45][OH:114])[O:147]4)[C@@H:67]([CH2:50][OH:119])[O:152]3)[C@@H:78]([OH:133])[C@@H:64]([CH2:47][OH:116])[O:149]2)[C@@H:69]([CH2:52][OH:121])[O:154]1)[C@@H:59](/[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:126])[OH:129] |
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