| Properties | Image |
|---|
| MNX_ID | MNXM22747 |
 |
| reference | glycosphingo:NRKKMDLOLAYVPD_IARWAJBFSA_N |
| formula | C106H189N5O48 |
| global charge | 0 |
| mol weight | 2301.665 |
| InChIKey | NRKKMDLOLAYVPD-IARWAJBFSA-N |
| InChI | InChI=1S/C106H189N5O48/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-42-44-70(125)111-59(60(124)43-41-39-37-35-33-31-20-18-16-14-12-10-8-2)53-142-102-87(138)85(136)94(68(52-119)151-102)156-105-89(140)96(78(129)64(48-115)147-105)158-100-73(109-57(5)122)83(134)93(67(51-118)149-100)155-106-90(141)97(79(130)69(152-106)54-143-98-72(108-56(4)121)81(132)91(65(49-116)148-98)153-103-86(137)84(135)76(127)62(46-113)145-103)159-101-74(110-58(6)123)82(133)92(66(50-117)150-101)154-104-88(139)95(77(128)63(47-114)146-104)157-99-71(107-55(3)120)80(131)75(126)61(45-112)144-99/h41,43,59-69,71-106,112-119,124,126-141H,7-40,42,44-54H2,1-6H3,(H,107,120)(H,108,121)(H,109,122)(H,110,123)(H,111,125)/b43-41+/t59-,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-,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]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5NC(C)=O)[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](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)CCCCCCCCCCCCCCCCCCCCCCCCC |
MNX internals
| InChI (mnx) | InChI=1/C106H189N5O48/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-42-44-70(125)111-59(60(124)43-41-39-37-35-33-31-20-18-16-14-12-10-8-2)53-142-102-87(138)85(136)94(68(52-119)151-102)156-105-89(140)96(78(129)64(48-115)147-105)158-100-73(109-57(5)122)83(134)93(67(51-118)149-100)155-106-90(141)97(79(130)69(152-106)54-143-98-72(108-56(4)121)81(132)91(65(49-116)148-98)153-103-86(137)84(135)76(127)62(46-113)145-103)159-101-74(110-58(6)123)82(133)92(66(50-117)150-101)154-104-88(139)95(77(128)63(47-114)146-104)157-99-71(107-55(3)120)80(131)75(126)61(45-112)144-99/h41,43,59-69,71-106,112-119,124,126-141H,7-40,42,44-54H2,1-6H3,(H,107,120)(H,108,121)(H,109,122)(H,110,123)(H,111,125)/b43-41+/t59-,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-,106-/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][CH2:29][CH2:30][CH2:32][CH2:34][CH2:36][CH2:38][CH2:40][CH2:42][CH2:44][C:70](=[N:111][C@@H:59]([CH2:53][O:142][C@H:102]1[C@H:87]([OH:138])[C@@H:85]([OH:136])[C@H:94]([O:156][C@H:105]2[C@H:89]([OH:140])[C@@H:96]([O:158][C@H:100]3[C@H:73]([N:109]=[C:57]([CH3:5])[OH:122])[C@@H:83]([OH:134])[C@H:93]([O:155][C@H:106]4[C@H:90]([OH:141])[C@@H:97]([O:159][C@H:101]5[C@H:74]([N:110]=[C:58]([CH3:6])[OH:123])[C@@H:82]([OH:133])[C@H:92]([O:154][C@H:104]6[C@H:88]([OH:139])[C@@H:95]([O:157][C@@H:99]7[C@H:71]([N:107]=[C:55]([CH3:3])[OH:120])[C@@H:80]([OH:131])[C@@H:75]([OH:126])[C@@H:61]([CH2:45][OH:112])[O:144]7)[C@@H:77]([OH:128])[C@@H:63]([CH2:47][OH:114])[O:146]6)[C@@H:66]([CH2:50][OH:117])[O:150]5)[C@@H:79]([OH:130])[C@@H:69]([CH2:54][O:143][C@H:98]5[C@H:72]([N:108]=[C:56]([CH3:4])[OH:121])[C@@H:81]([OH:132])[C@H:91]([O:153][C@H:103]6[C@H:86]([OH:137])[C@@H:84]([OH:135])[C@@H:76]([OH:127])[C@@H:62]([CH2:46][OH:113])[O:145]6)[C@@H:65]([CH2:49][OH:116])[O:148]5)[O:152]4)[C@@H:67]([CH2:51][OH:118])[O:149]3)[C@@H:78]([OH:129])[C@@H:64]([CH2:48][OH:115])[O:147]2)[C@@H:68]([CH2:52][OH:119])[O:151]1)[C@@H:60](/[CH:43]=[CH:41]/[CH2:39][CH2:37][CH2:35][CH2:33][CH2:31][CH2:20][CH2:18][CH2:16][CH2:14][CH2:12][CH2:10][CH2:8][CH3:2])[OH:124])[OH:125] |
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