| Properties | Image |
|---|
| MNX_ID | MNXM23182 |
 |
| reference | glycosphingo:FRYQHMXGNMXYCU_IRUHOYPLSA_N |
| formula | C98H174N2O48 |
| global charge | 0 |
| mol weight | 2148.436 |
| InChIKey | FRYQHMXGNMXYCU-IRUHOYPLSA-N |
| InChI | InChI=1S/C98H174N2O48/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-27-29-31-33-35-37-39-62(112)100-51(52(111)38-36-34-32-30-28-26-17-15-13-11-9-7-5-2)49-131-91-74(123)72(121)82(60(47-108)139-91)141-92-75(124)73(122)83(61(48-109)140-92)142-93-77(126)85(66(115)55(42-103)133-93)144-95-79(128)87(68(117)57(44-105)135-95)146-97-81(130)89(70(119)59(46-107)137-97)148-98-80(129)88(69(118)58(45-106)138-98)147-96-78(127)86(67(116)56(43-104)136-96)145-94-76(125)84(65(114)54(41-102)134-94)143-90-63(99-50(3)110)71(120)64(113)53(40-101)132-90/h18-19,36,38,51-61,63-98,101-109,111,113-130H,4-17,20-35,37,39-49H2,1-3H3,(H,99,110)(H,100,112)/b19-18-,38-36+/t51-,52+,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+,95+,96+,97+,98+/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]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]9O[C@H](CO)[C@H](O)[C@H](O)[C@H]9NC(C)=O)[C@H]8O)[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)[C@H](O)/C=C/CCCCCCCCCCCCC |
MNX internals
| InChI (mnx) | InChI=1/C98H174N2O48/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-27-29-31-33-35-37-39-62(112)100-51(52(111)38-36-34-32-30-28-26-17-15-13-11-9-7-5-2)49-131-91-74(123)72(121)82(60(47-108)139-91)141-92-75(124)73(122)83(61(48-109)140-92)142-93-77(126)85(66(115)55(42-103)133-93)144-95-79(128)87(68(117)57(44-105)135-95)146-97-81(130)89(70(119)59(46-107)137-97)148-98-80(129)88(69(118)58(45-106)138-98)147-96-78(127)86(67(116)56(43-104)136-96)145-94-76(125)84(65(114)54(41-102)134-94)143-90-63(99-50(3)110)71(120)64(113)53(40-101)132-90/h18-19,36,38,51-61,63-98,101-109,111,113-130H,4-17,20-35,37,39-49H2,1-3H3,(H,99,110)(H,100,112)/b19-18-,38-36+/t51-,52+,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+,95+,96+,97+,98+/m0/s1 |
 |
| SMILES (mnx) | [CH3:1][CH2:4][CH2:6][CH2:8][CH2:10][CH2:12][CH2:14][CH2:16]/[CH:18]=[CH:19]\[CH2:20][CH2:21][CH2:22][CH2:23][CH2:24][CH2:25][CH2:27][CH2:29][CH2:31][CH2:33][CH2:35][CH2:37][CH2:39][C:62](=[N:100][C@@H:51]([CH2:49][O:131][C@H:91]1[C@H:74]([OH:123])[C@@H:72]([OH:121])[C@H:82]([O:141][C@H:92]2[C@H:75]([OH:124])[C@@H:73]([OH:122])[C@@H:83]([O:142][C@@H:93]3[C@H:77]([OH:126])[C@@H:85]([O:144][C@@H:95]4[C@H:79]([OH:128])[C@@H:87]([O:146][C@@H:97]5[C@H:81]([OH:130])[C@@H:89]([O:148][C@@H:98]6[C@H:80]([OH:129])[C@@H:88]([O:147][C@@H:96]7[C@H:78]([OH:127])[C@@H:86]([O:145][C@@H:94]8[C@H:76]([OH:125])[C@@H:84]([O:143][C@H:90]9[C@H:63]([N:99]=[C:50]([CH3:3])[OH:110])[C@@H:71]([OH:120])[C@@H:64]([OH:113])[C@@H:53]([CH2:40][OH:101])[O:132]9)[C@@H:65]([OH:114])[C@@H:54]([CH2:41][OH:102])[O:134]8)[C@@H:67]([OH:116])[C@@H:56]([CH2:43][OH:104])[O:136]7)[C@@H:69]([OH:118])[C@@H:58]([CH2:45][OH:106])[O:138]6)[C@@H:70]([OH:119])[C@@H:59]([CH2:46][OH:107])[O:137]5)[C@@H:68]([OH:117])[C@@H:57]([CH2:44][OH:105])[O:135]4)[C@@H:66]([OH:115])[C@@H:55]([CH2:42][OH:103])[O:133]3)[C@@H:61]([CH2:48][OH:109])[O:140]2)[C@@H:60]([CH2:47][OH:108])[O:139]1)[C@@H:52](/[CH:38]=[CH:36]/[CH2:34][CH2:32][CH2:30][CH2:28][CH2:26][CH2:17][CH2:15][CH2:13][CH2:11][CH2:9][CH2:7][CH2:5][CH3:2])[OH:111])[OH:112] |
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