| Properties | Image |
|---|
| MNX_ID | MNXM25049 |
 |
| reference | glycosphingo:XKULJBJNKIOWNV_CSNQQQGJSA_M |
| formula | C103H180N5O51 |
| global charge | -1 |
| mol weight | 2304.557 |
| InChIKey | XKULJBJNKIOWNV-CSNQQQGJSA-M |
| InChI | InChI=1S/C103H181N5O51/c1-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-66(125)108-54(55(122)37-35-33-31-29-27-25-20-18-16-14-12-10-8-2)49-142-97-80(135)79(134)88(65(48-117)150-97)154-100-83(138)92(74(129)60(43-112)145-100)157-95-69(106-52(5)120)77(132)86(63(46-115)148-95)152-98-81(136)90(72(127)58(41-110)143-98)155-94-68(105-51(4)119)76(131)85(62(45-114)147-94)151-99-82(137)91(73(128)59(42-111)144-99)156-96-70(107-53(6)121)78(133)87(64(47-116)149-96)153-101-84(139)93(75(130)61(44-113)146-101)159-103(102(140)141)39-56(123)67(104-50(3)118)89(158-103)71(126)57(124)40-109/h35,37,54-65,67-101,109-117,122-124,126-139H,7-34,36,38-49H2,1-6H3,(H,104,118)(H,105,119)(H,106,120)(H,107,121)(H,108,125)(H,140,141)/p-1/b37-35+/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-,103-/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)CCCCCCCCCCCCCCCCCCC |
MNX internals
| InChI (mnx) | InChI=1/C103H181N5O51/c1-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-66(125)108-54(55(122)37-35-33-31-29-27-25-20-18-16-14-12-10-8-2)49-142-97-80(135)79(134)88(65(48-117)150-97)154-100-83(138)92(74(129)60(43-112)145-100)157-95-69(106-52(5)120)77(132)86(63(46-115)148-95)152-98-81(136)90(72(127)58(41-110)143-98)155-94-68(105-51(4)119)76(131)85(62(45-114)147-94)151-99-82(137)91(73(128)59(42-111)144-99)156-96-70(107-53(6)121)78(133)87(64(47-116)149-96)153-101-84(139)93(75(130)61(44-113)146-101)159-103(102(140)141)39-56(123)67(104-50(3)118)89(158-103)71(126)57(124)40-109/h35,37,54-65,67-101,109-117,122-124,126-139H,7-34,36,38-49H2,1-6H3,(H,104,118)(H,105,119)(H,106,120)(H,107,121)(H,108,125)(H,140,141)/b37-35+/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-,103-/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][CH2:26][CH2:28][CH2:30][CH2:32][CH2:34][CH2:36][CH2:38][C:66](=[N:108][C@@H:54]([CH2:49][O:142][C@H:97]1[C@H:80]([OH:135])[C@@H:79]([OH:134])[C@H:88]([O:154][C@H:100]2[C@H:83]([OH:138])[C@@H:92]([O:157][C@H:95]3[C@H:69]([N:106]=[C:52]([CH3:5])[OH:120])[C@@H:77]([OH:132])[C@H:86]([O:152][C@H:98]4[C@H:81]([OH:136])[C@@H:90]([O:155][C@H:94]5[C@H:68]([N:105]=[C:51]([CH3:4])[OH:119])[C@@H:76]([OH:131])[C@H:85]([O:151][C@H:99]6[C@H:82]([OH:137])[C@@H:91]([O:156][C@H:96]7[C@H:70]([N:107]=[C:53]([CH3:6])[OH:121])[C@@H:78]([OH:133])[C@H:87]([O:153][C@H:101]8[C@H:84]([OH:139])[C@@H:93]([O:159][C@:103]9([C:102](=[O:140])[OH:141])[CH2:39][C@H:56]([OH:123])[C@@H:67]([N:104]=[C:50]([CH3:3])[OH:118])[C@H:89]([C@@H:71]([C@@H:57]([CH2:40][OH:109])[OH:124])[OH:126])[O:158]9)[C@@H:75]([OH:130])[C@@H:61]([CH2:44][OH:113])[O:146]8)[C@@H:64]([CH2:47][OH:116])[O:149]7)[C@@H:73]([OH:128])[C@@H:59]([CH2:42][OH:111])[O:144]6)[C@@H:62]([CH2:45][OH:114])[O:147]5)[C@@H:72]([OH:127])[C@@H:58]([CH2:41][OH:110])[O:143]4)[C@@H:63]([CH2:46][OH:115])[O:148]3)[C@@H:74]([OH:129])[C@@H:60]([CH2:43][OH:112])[O:145]2)[C@@H:65]([CH2:48][OH:117])[O:150]1)[C@@H:55](/[CH:37]=[CH:35]/[CH2:33][CH2:31][CH2:29][CH2:27][CH2:25][CH2:20][CH2:18][CH2:16][CH2:14][CH2:12][CH2:10][CH2:8][CH3:2])[OH:122])[OH:125] |
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