| Properties | Image |
|---|
| MNX_ID | MNXM24253 |
 |
| reference | glycosphingo:GGCPXLYRELUFML_JYPOHQGWSA_N |
| formula | C100H178N2O48 |
| global charge | 0 |
| mol weight | 2176.49 |
| InChIKey | GGCPXLYRELUFML-JYPOHQGWSA-N |
| InChI | InChI=1S/C100H178N2O48/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-64(114)102-53(54(113)40-38-36-34-32-30-28-17-15-13-11-9-7-5-2)51-133-93-76(125)74(123)84(62(49-110)141-93)143-94-77(126)75(124)85(63(50-111)142-94)144-95-79(128)87(68(117)57(44-105)135-95)146-97-81(130)89(70(119)59(46-107)137-97)148-99-83(132)91(72(121)61(48-109)139-99)150-100-82(131)90(71(120)60(47-108)140-100)149-98-80(129)88(69(118)58(45-106)138-98)147-96-78(127)86(67(116)56(43-104)136-96)145-92-65(101-52(3)112)73(122)66(115)55(42-103)134-92/h18-19,38,40,53-63,65-100,103-111,113,115-132H,4-17,20-37,39,41-51H2,1-3H3,(H,101,112)(H,102,114)/b19-18-,40-38+/t53-,54+,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+,97+,98+,99+,100+/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]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/C100H178N2O48/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-64(114)102-53(54(113)40-38-36-34-32-30-28-17-15-13-11-9-7-5-2)51-133-93-76(125)74(123)84(62(49-110)141-93)143-94-77(126)75(124)85(63(50-111)142-94)144-95-79(128)87(68(117)57(44-105)135-95)146-97-81(130)89(70(119)59(46-107)137-97)148-99-83(132)91(72(121)61(48-109)139-99)150-100-82(131)90(71(120)60(47-108)140-100)149-98-80(129)88(69(118)58(45-106)138-98)147-96-78(127)86(67(116)56(43-104)136-96)145-92-65(101-52(3)112)73(122)66(115)55(42-103)134-92/h18-19,38,40,53-63,65-100,103-111,113,115-132H,4-17,20-37,39,41-51H2,1-3H3,(H,101,112)(H,102,114)/b19-18-,40-38+/t53-,54+,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+,97+,98+,99+,100+/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][CH2:26][CH2:27][CH2:29][CH2:31][CH2:33][CH2:35][CH2:37][CH2:39][CH2:41][C:64](=[N:102][C@@H:53]([CH2:51][O:133][C@H:93]1[C@H:76]([OH:125])[C@@H:74]([OH:123])[C@H:84]([O:143][C@H:94]2[C@H:77]([OH:126])[C@@H:75]([OH:124])[C@@H:85]([O:144][C@@H:95]3[C@H:79]([OH:128])[C@@H:87]([O:146][C@@H:97]4[C@H:81]([OH:130])[C@@H:89]([O:148][C@@H:99]5[C@H:83]([OH:132])[C@@H:91]([O:150][C@@H:100]6[C@H:82]([OH:131])[C@@H:90]([O:149][C@@H:98]7[C@H:80]([OH:129])[C@@H:88]([O:147][C@@H:96]8[C@H:78]([OH:127])[C@@H:86]([O:145][C@H:92]9[C@H:65]([N:101]=[C:52]([CH3:3])[OH:112])[C@@H:73]([OH:122])[C@@H:66]([OH:115])[C@@H:55]([CH2:42][OH:103])[O:134]9)[C@@H:67]([OH:116])[C@@H:56]([CH2:43][OH:104])[O:136]8)[C@@H:69]([OH:118])[C@@H:58]([CH2:45][OH:106])[O:138]7)[C@@H:71]([OH:120])[C@@H:60]([CH2:47][OH:108])[O:140]6)[C@@H:72]([OH:121])[C@@H:61]([CH2:48][OH:109])[O:139]5)[C@@H:70]([OH:119])[C@@H:59]([CH2:46][OH:107])[O:137]4)[C@@H:68]([OH:117])[C@@H:57]([CH2:44][OH:105])[O:135]3)[C@@H:63]([CH2:50][OH:111])[O:142]2)[C@@H:62]([CH2:49][OH:110])[O:141]1)[C@@H:54](/[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:113])[OH:114] |
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