| Properties | Image |
|---|
| MNX_ID | MNXM23903 |
 |
| reference | glycosphingo:AERZTGRUZDOEFS_DVUSBAGYSA_N |
| formula | C94H170N2O43 |
| global charge | 0 |
| mol weight | 2016.365 |
| InChIKey | AERZTGRUZDOEFS-DVUSBAGYSA-N |
| InChI | InChI=1S/C94H170N2O43/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-62(107)96-52(53(106)40-38-36-34-32-30-28-17-15-13-11-9-7-5-2)50-124-88-73(117)71(115)80(60(48-103)131-88)133-89-74(118)72(116)81(61(49-104)132-89)134-90-76(120)83(66(110)56(44-99)126-90)136-92-78(122)85(68(112)58(46-101)128-92)138-94-79(123)86(69(113)59(47-102)130-94)139-93-77(121)84(67(111)57(45-100)129-93)137-91-75(119)82(65(109)55(43-98)127-91)135-87-63(95-51(3)105)70(114)64(108)54(42-97)125-87/h38,40,52-61,63-94,97-104,106,108-123H,4-37,39,41-50H2,1-3H3,(H,95,105)(H,96,107)/b40-38+/t52-,53+,54+,55+,56+,57+,58+,59+,60+,61+,63+,64-,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+/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]3O[C@H](CO)[C@H](O)[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](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]8O[C@H](CO)[C@H](O)[C@H](O)[C@H]8NC(C)=O)[C@H]7O)[C@H]6O)[C@H]5O)[C@H]4O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC |
MNX internals
| InChI (mnx) | InChI=1/C94H170N2O43/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-62(107)96-52(53(106)40-38-36-34-32-30-28-17-15-13-11-9-7-5-2)50-124-88-73(117)71(115)80(60(48-103)131-88)133-89-74(118)72(116)81(61(49-104)132-89)134-90-76(120)83(66(110)56(44-99)126-90)136-92-78(122)85(68(112)58(46-101)128-92)138-94-79(123)86(69(113)59(47-102)130-94)139-93-77(121)84(67(111)57(45-100)129-93)137-91-75(119)82(65(109)55(43-98)127-91)135-87-63(95-51(3)105)70(114)64(108)54(42-97)125-87/h38,40,52-61,63-94,97-104,106,108-123H,4-37,39,41-50H2,1-3H3,(H,95,105)(H,96,107)/b40-38+/t52-,53+,54+,55+,56+,57+,58+,59+,60+,61+,63+,64-,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+/m0/s1 |
 |
| SMILES (mnx) | [CH3:1][CH2:4][CH2:6][CH2:8][CH2:10][CH2:12][CH2:14][CH2:16][CH2:18][CH2:19][CH2:20][CH2:21][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:62](=[N:96][C@@H:52]([CH2:50][O:124][C@H:88]1[C@H:73]([OH:117])[C@@H:71]([OH:115])[C@H:80]([O:133][C@H:89]2[C@H:74]([OH:118])[C@@H:72]([OH:116])[C@@H:81]([O:134][C@@H:90]3[C@H:76]([OH:120])[C@@H:83]([O:136][C@@H:92]4[C@H:78]([OH:122])[C@@H:85]([O:138][C@@H:94]5[C@H:79]([OH:123])[C@@H:86]([O:139][C@@H:93]6[C@H:77]([OH:121])[C@@H:84]([O:137][C@@H:91]7[C@H:75]([OH:119])[C@@H:82]([O:135][C@H:87]8[C@H:63]([N:95]=[C:51]([CH3:3])[OH:105])[C@@H:70]([OH:114])[C@@H:64]([OH:108])[C@@H:54]([CH2:42][OH:97])[O:125]8)[C@@H:65]([OH:109])[C@@H:55]([CH2:43][OH:98])[O:127]7)[C@@H:67]([OH:111])[C@@H:57]([CH2:45][OH:100])[O:129]6)[C@@H:69]([OH:113])[C@@H:59]([CH2:47][OH:102])[O:130]5)[C@@H:68]([OH:112])[C@@H:58]([CH2:46][OH:101])[O:128]4)[C@@H:66]([OH:110])[C@@H:56]([CH2:44][OH:99])[O:126]3)[C@@H:61]([CH2:49][OH:104])[O:132]2)[C@@H:60]([CH2:48][OH:103])[O:131]1)[C@@H:53](/[CH:40]=[CH:38]/[CH2:36][CH2:34][CH2:32][CH2:30][CH2:28][CH2:17][CH2:15][CH2:13][CH2:11][CH2:9][CH2:7][CH2:5][CH3:2])[OH:106])[OH:107] |
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