| Properties | Image |
|---|
| MNX_ID | MNXM29900 |
 |
| reference | glycosphingo:BKNIBDZNMZXZAH_HNDDVKFTSA_N |
| formula | C104H184N4O48 |
| global charge | 0 |
| mol weight | 2258.596 |
| InChIKey | BKNIBDZNMZXZAH-HNDDVKFTSA-N |
| InChI | InChI=1S/C104H184N4O48/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-68(122)108-57(58(121)42-40-38-36-34-32-30-19-17-15-13-11-9-7-2)53-139-99-83(134)81(132)91(67(52-117)148-99)152-104-86(137)94(75(126)62(47-112)144-104)155-98-70(106-55(4)119)78(129)89(65(50-115)146-98)150-102-84(135)92(73(124)60(45-110)142-102)153-96-69(105-54(3)118)77(128)88(64(49-114)145-96)149-101-85(136)93(74(125)61(46-111)141-101)154-97-71(107-56(5)120)79(130)90(66(51-116)147-97)151-103-87(138)95(76(127)63(48-113)143-103)156-100-82(133)80(131)72(123)59(44-109)140-100/h20-21,40,42,57-67,69-104,109-117,121,123-138H,6-19,22-39,41,43-53H2,1-5H3,(H,105,118)(H,106,119)(H,107,120)(H,108,122)/b21-20-,42-40+/t57-,58+,59+,60+,61+,62+,63+,64+,65+,66+,67+,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 | CCCCCCCC/C=C\CCCCCCCCCCCCCCCC(=O)N[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](O)[C@H]9O)[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)[C@H](O)/C=C/CCCCCCCCCCCCC |
MNX internals
| InChI (mnx) | InChI=1/C104H184N4O48/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-68(122)108-57(58(121)42-40-38-36-34-32-30-19-17-15-13-11-9-7-2)53-139-99-83(134)81(132)91(67(52-117)148-99)152-104-86(137)94(75(126)62(47-112)144-104)155-98-70(106-55(4)119)78(129)89(65(50-115)146-98)150-102-84(135)92(73(124)60(45-110)142-102)153-96-69(105-54(3)118)77(128)88(64(49-114)145-96)149-101-85(136)93(74(125)61(46-111)141-101)154-97-71(107-56(5)120)79(130)90(66(51-116)147-97)151-103-87(138)95(76(127)63(48-113)143-103)156-100-82(133)80(131)72(123)59(44-109)140-100/h20-21,40,42,57-67,69-104,109-117,121,123-138H,6-19,22-39,41,43-53H2,1-5H3,(H,105,118)(H,106,119)(H,107,120)(H,108,122)/b21-20-,42-40+/t57-,58+,59+,60+,61+,62+,63+,64+,65+,66+,67+,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 |
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| SMILES (mnx) | [CH3:1][CH2:6][CH2:8][CH2:10][CH2:12][CH2:14][CH2:16][CH2:18]/[CH:20]=[CH:21]\[CH2:22][CH2:23][CH2:24][CH2:25][CH2:26][CH2:27][CH2:28][CH2:29][CH2:31][CH2:33][CH2:35][CH2:37][CH2:39][CH2:41][CH2:43][C:68](=[N:108][C@@H:57]([CH2:53][O:139][C@H:99]1[C@H:83]([OH:134])[C@@H:81]([OH:132])[C@H:91]([O:152][C@H:104]2[C@H:86]([OH:137])[C@@H:94]([O:155][C@H:98]3[C@H:70]([N:106]=[C:55]([CH3:4])[OH:119])[C@@H:78]([OH:129])[C@H:89]([O:150][C@H:102]4[C@H:84]([OH:135])[C@@H:92]([O:153][C@H:96]5[C@H:69]([N:105]=[C:54]([CH3:3])[OH:118])[C@@H:77]([OH:128])[C@H:88]([O:149][C@H:101]6[C@H:85]([OH:136])[C@@H:93]([O:154][C@H:97]7[C@H:71]([N:107]=[C:56]([CH3:5])[OH:120])[C@@H:79]([OH:130])[C@H:90]([O:151][C@H:103]8[C@H:87]([OH:138])[C@@H:95]([O:156][C@@H:100]9[C@H:82]([OH:133])[C@@H:80]([OH:131])[C@@H:72]([OH:123])[C@@H:59]([CH2:44][OH:109])[O:140]9)[C@@H:76]([OH:127])[C@@H:63]([CH2:48][OH:113])[O:143]8)[C@@H:66]([CH2:51][OH:116])[O:147]7)[C@@H:74]([OH:125])[C@@H:61]([CH2:46][OH:111])[O:141]6)[C@@H:64]([CH2:49][OH:114])[O:145]5)[C@@H:73]([OH:124])[C@@H:60]([CH2:45][OH:110])[O:142]4)[C@@H:65]([CH2:50][OH:115])[O:146]3)[C@@H:75]([OH:126])[C@@H:62]([CH2:47][OH:112])[O:144]2)[C@@H:67]([CH2:52][OH:117])[O:148]1)[C@@H:58](/[CH:42]=[CH:40]/[CH2:38][CH2:36][CH2:34][CH2:32][CH2:30][CH2:19][CH2:17][CH2:15][CH2:13][CH2:11][CH2:9][CH2:7][CH3:2])[OH:121])[OH:122] |
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