| Properties | Image |
|---|
| MNX_ID | MNXM25415 |
 |
| reference | glycosphingo:MDIKEHWTYJIMIF_SQXWNBLESA_N |
| formula | C104H183N5O53 |
| global charge | 0 |
| mol weight | 2351.59 |
| InChIKey | MDIKEHWTYJIMIF-SQXWNBLESA-N |
| InChI | InChI=1S/C104H183N5O53/c1-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-64(125)109-52(53(124)35-33-31-29-27-25-23-20-18-16-14-12-10-8-2)47-143-99-81(138)79(136)90(63(46-119)153-99)158-104-85(142)94(73(130)58(41-114)148-104)162-98-68(108-51(6)123)77(134)89(62(45-118)152-98)157-103-84(141)93(72(129)57(40-113)147-103)161-97-67(107-50(5)122)76(133)88(61(44-117)151-97)156-102-83(140)92(71(128)56(39-112)146-102)160-96-66(106-49(4)121)75(132)87(60(43-116)150-96)155-101-82(139)91(70(127)55(38-111)145-101)159-95-65(105-48(3)120)74(131)86(59(42-115)149-95)154-100-80(137)78(135)69(126)54(37-110)144-100/h33,35,52-63,65-104,110-119,124,126-142H,7-32,34,36-47H2,1-6H3,(H,105,120)(H,106,121)(H,107,122)(H,108,123)(H,109,125)/b35-33+/t52-,53+,54+,55+,56+,57+,58+,59+,60+,61+,62+,63+,65+,66+,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-/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@@H]9O[C@H](CO)[C@@H](O[C@@H]%10O[C@H](CO)[C@H](O)[C@H](O)[C@H]%10O)[C@H](O)[C@H]9NC(C)=O)[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)CCCCCCCCCCCCCCCCC |
MNX internals
| InChI (mnx) | InChI=1/C104H183N5O53/c1-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-64(125)109-52(53(124)35-33-31-29-27-25-23-20-18-16-14-12-10-8-2)47-143-99-81(138)79(136)90(63(46-119)153-99)158-104-85(142)94(73(130)58(41-114)148-104)162-98-68(108-51(6)123)77(134)89(62(45-118)152-98)157-103-84(141)93(72(129)57(40-113)147-103)161-97-67(107-50(5)122)76(133)88(61(44-117)151-97)156-102-83(140)92(71(128)56(39-112)146-102)160-96-66(106-49(4)121)75(132)87(60(43-116)150-96)155-101-82(139)91(70(127)55(38-111)145-101)159-95-65(105-48(3)120)74(131)86(59(42-115)149-95)154-100-80(137)78(135)69(126)54(37-110)144-100/h33,35,52-63,65-104,110-119,124,126-142H,7-32,34,36-47H2,1-6H3,(H,105,120)(H,106,121)(H,107,122)(H,108,123)(H,109,125)/b35-33+/t52-,53+,54+,55+,56+,57+,58+,59+,60+,61+,62+,63+,65+,66+,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-/m0/s1 |
 |
| SMILES (mnx) | [CH3:1][CH2:7][CH2:9][CH2:11][CH2:13][CH2:15][CH2:17][CH2:19][CH2:21][CH2:22][CH2:24][CH2:26][CH2:28][CH2:30][CH2:32][CH2:34][CH2:36][C:64](=[N:109][C@@H:52]([CH2:47][O:143][C@H:99]1[C@H:81]([OH:138])[C@@H:79]([OH:136])[C@H:90]([O:158][C@H:104]2[C@H:85]([OH:142])[C@@H:94]([O:162][C@H:98]3[C@H:68]([N:108]=[C:51]([CH3:6])[OH:123])[C@@H:77]([OH:134])[C@H:89]([O:157][C@H:103]4[C@H:84]([OH:141])[C@@H:93]([O:161][C@H:97]5[C@H:67]([N:107]=[C:50]([CH3:5])[OH:122])[C@@H:76]([OH:133])[C@H:88]([O:156][C@H:102]6[C@H:83]([OH:140])[C@@H:92]([O:160][C@H:96]7[C@H:66]([N:106]=[C:49]([CH3:4])[OH:121])[C@@H:75]([OH:132])[C@H:87]([O:155][C@H:101]8[C@H:82]([OH:139])[C@@H:91]([O:159][C@H:95]9[C@H:65]([N:105]=[C:48]([CH3:3])[OH:120])[C@@H:74]([OH:131])[C@H:86]([O:154][C@H:100]%10[C@H:80]([OH:137])[C@@H:78]([OH:135])[C@@H:69]([OH:126])[C@@H:54]([CH2:37][OH:110])[O:144]%10)[C@@H:59]([CH2:42][OH:115])[O:149]9)[C@@H:70]([OH:127])[C@@H:55]([CH2:38][OH:111])[O:145]8)[C@@H:60]([CH2:43][OH:116])[O:150]7)[C@@H:71]([OH:128])[C@@H:56]([CH2:39][OH:112])[O:146]6)[C@@H:61]([CH2:44][OH:117])[O:151]5)[C@@H:72]([OH:129])[C@@H:57]([CH2:40][OH:113])[O:147]4)[C@@H:62]([CH2:45][OH:118])[O:152]3)[C@@H:73]([OH:130])[C@@H:58]([CH2:41][OH:114])[O:148]2)[C@@H:63]([CH2:46][OH:119])[O:153]1)[C@@H:53](/[CH:35]=[CH:33]/[CH2:31][CH2:29][CH2:27][CH2:25][CH2:23][CH2:20][CH2:18][CH2:16][CH2:14][CH2:12][CH2:10][CH2:8][CH3:2])[OH:124])[OH:125] |
|