| Properties | Image |
|---|
| MNX_ID | MNXM25896 |
 |
| reference | glycosphingo:BBCOPFBERITEQV_KIYDTGLFSA_N |
| formula | C96H170N4O43 |
| global charge | 0 |
| mol weight | 2068.401 |
| InChIKey | BBCOPFBERITEQV-KIYDTGLFSA-N |
| InChI | InChI=1S/C96H170N4O43/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-64(113)100-54(55(112)40-38-36-34-32-30-28-19-17-15-13-11-9-7-2)50-128-92-78(124)76(122)85(63(49-108)136-92)140-96-81(127)88(71(117)59(45-104)132-96)143-91-67(99-53(5)111)74(120)84(62(48-107)135-91)139-95-80(126)87(70(116)58(44-103)131-95)142-90-66(98-52(4)110)73(119)83(61(47-106)134-90)138-94-79(125)86(69(115)57(43-102)130-94)141-89-65(97-51(3)109)72(118)82(60(46-105)133-89)137-93-77(123)75(121)68(114)56(42-101)129-93/h20-21,38,40,54-63,65-96,101-108,112,114-127H,6-19,22-37,39,41-50H2,1-5H3,(H,97,109)(H,98,110)(H,99,111)(H,100,113)/b21-20-,40-38+/t54-,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-/m0/s1 |
| SMILES | CCCCCCCC/C=C\CCCCCCCCCCCCCC(=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]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/C96H170N4O43/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-64(113)100-54(55(112)40-38-36-34-32-30-28-19-17-15-13-11-9-7-2)50-128-92-78(124)76(122)85(63(49-108)136-92)140-96-81(127)88(71(117)59(45-104)132-96)143-91-67(99-53(5)111)74(120)84(62(48-107)135-91)139-95-80(126)87(70(116)58(44-103)131-95)142-90-66(98-52(4)110)73(119)83(61(47-106)134-90)138-94-79(125)86(69(115)57(43-102)130-94)141-89-65(97-51(3)109)72(118)82(60(46-105)133-89)137-93-77(123)75(121)68(114)56(42-101)129-93/h20-21,38,40,54-63,65-96,101-108,112,114-127H,6-19,22-37,39,41-50H2,1-5H3,(H,97,109)(H,98,110)(H,99,111)(H,100,113)/b21-20-,40-38+/t54-,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-/m0/s1 |
 |
| 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][CH2:29][CH2:31][CH2:33][CH2:35][CH2:37][CH2:39][CH2:41][C:64](=[N:100][C@@H:54]([CH2:50][O:128][C@H:92]1[C@H:78]([OH:124])[C@@H:76]([OH:122])[C@H:85]([O:140][C@H:96]2[C@H:81]([OH:127])[C@@H:88]([O:143][C@H:91]3[C@H:67]([N:99]=[C:53]([CH3:5])[OH:111])[C@@H:74]([OH:120])[C@H:84]([O:139][C@H:95]4[C@H:80]([OH:126])[C@@H:87]([O:142][C@H:90]5[C@H:66]([N:98]=[C:52]([CH3:4])[OH:110])[C@@H:73]([OH:119])[C@H:83]([O:138][C@H:94]6[C@H:79]([OH:125])[C@@H:86]([O:141][C@H:89]7[C@H:65]([N:97]=[C:51]([CH3:3])[OH:109])[C@@H:72]([OH:118])[C@H:82]([O:137][C@H:93]8[C@H:77]([OH:123])[C@@H:75]([OH:121])[C@@H:68]([OH:114])[C@@H:56]([CH2:42][OH:101])[O:129]8)[C@@H:60]([CH2:46][OH:105])[O:133]7)[C@@H:69]([OH:115])[C@@H:57]([CH2:43][OH:102])[O:130]6)[C@@H:61]([CH2:47][OH:106])[O:134]5)[C@@H:70]([OH:116])[C@@H:58]([CH2:44][OH:103])[O:131]4)[C@@H:62]([CH2:48][OH:107])[O:135]3)[C@@H:71]([OH:117])[C@@H:59]([CH2:45][OH:104])[O:132]2)[C@@H:63]([CH2:49][OH:108])[O:136]1)[C@@H:55](/[CH:40]=[CH:38]/[CH2:36][CH2:34][CH2:32][CH2:30][CH2:28][CH2:19][CH2:17][CH2:15][CH2:13][CH2:11][CH2:9][CH2:7][CH3:2])[OH:112])[OH:113] |
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