| Properties | Image |
|---|
| MNX_ID | MNXM1102967 |
 |
| reference | glycosphingo:CLRPGRXOMZPQPN_FGDHTNIISA_K |
| formula | C101H174N5O47 |
| global charge | -3 |
| mol weight | 2210.491 |
| InChIKey | CLRPGRXOMZPQPN-FGDHTNIISA-K |
| InChI | InChI=1S/C101H177N5O47/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-70(123)106-58(59(118)41-39-37-35-33-31-29-20-18-16-14-12-10-8-2)53-140-93-83(132)81(130)85(68(51-112)143-93)145-95-84(133)91(86(69(52-113)144-95)146-92-74(105-57(6)117)87(77(126)65(48-109)141-92)147-94-82(131)80(129)76(125)64(47-108)142-94)153-101(98(138)139)45-62(121)73(104-56(5)116)90(152-101)79(128)67(50-111)149-100(97(136)137)44-61(120)72(103-55(4)115)89(151-100)78(127)66(49-110)148-99(96(134)135)43-60(119)71(102-54(3)114)88(150-99)75(124)63(122)46-107/h39,41,58-69,71-95,107-113,118-122,124-133H,7-38,40,42-53H2,1-6H3,(H,102,114)(H,103,115)(H,104,116)(H,105,117)(H,106,123)(H,134,135)(H,136,137)(H,138,139)/p-3/b41-39+/t58-,59+,60-,61-,62-,63+,64+,65+,66+,67+,68+,69+,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-,99+,100+,101-/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]4O)[C@H]3NC(C)=O)[C@H](O[C@]3(C(=O)[O-])C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@@H](CO)O[C@]4(C(=O)[O-])C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@@H](CO)O[C@]5(C(=O)[O-])C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O5)O4)O3)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCCCCCCCCCC |
MNX internals
| InChI (mnx) | InChI=1/C101H177N5O47/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-70(123)106-58(59(118)41-39-37-35-33-31-29-20-18-16-14-12-10-8-2)53-140-93-83(132)81(130)85(68(51-112)143-93)145-95-84(133)91(86(69(52-113)144-95)146-92-74(105-57(6)117)87(77(126)65(48-109)141-92)147-94-82(131)80(129)76(125)64(47-108)142-94)153-101(98(138)139)45-62(121)73(104-56(5)116)90(152-101)79(128)67(50-111)149-100(97(136)137)44-61(120)72(103-55(4)115)89(151-100)78(127)66(49-110)148-99(96(134)135)43-60(119)71(102-54(3)114)88(150-99)75(124)63(122)46-107/h39,41,58-69,71-95,107-113,118-122,124-133H,7-38,40,42-53H2,1-6H3,(H,102,114)(H,103,115)(H,104,116)(H,105,117)(H,106,123)(H,134,135)(H,136,137)(H,138,139)/b41-39+/t58-,59+,60-,61-,62-,63+,64+,65+,66+,67+,68+,69+,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-,99+,100+,101-/m0/s1 |
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| SMILES (mnx) | [CH3:1][CH2:7][CH2:9][CH2:11][CH2:13][CH2:15][CH2:17][CH2:19][CH2:21][CH2:22][CH2:23][CH2:24][CH2:25][CH2:26][CH2:27][CH2:28][CH2:30][CH2:32][CH2:34][CH2:36][CH2:38][CH2:40][CH2:42][C:70](=[N:106][C@@H:58]([CH2:53][O:140][C@H:93]1[C@H:83]([OH:132])[C@@H:81]([OH:130])[C@H:85]([O:145][C@H:95]2[C@H:84]([OH:133])[C@@H:91]([O:153][C@:101]3([C:98](=[O:138])[OH:139])[CH2:45][C@H:62]([OH:121])[C@@H:73]([N:104]=[C:56]([CH3:5])[OH:116])[C@H:90]([C@@H:79]([C@@H:67]([CH2:50][OH:111])[O:149][C@:100]4([C:97](=[O:136])[OH:137])[CH2:44][C@H:61]([OH:120])[C@@H:72]([N:103]=[C:55]([CH3:4])[OH:115])[C@H:89]([C@@H:78]([C@@H:66]([CH2:49][OH:110])[O:148][C@:99]5([C:96](=[O:134])[OH:135])[CH2:43][C@H:60]([OH:119])[C@@H:71]([N:102]=[C:54]([CH3:3])[OH:114])[C@H:88]([C@@H:75]([C@@H:63]([CH2:46][OH:107])[OH:122])[OH:124])[O:150]5)[OH:127])[O:151]4)[OH:128])[O:152]3)[C@@H:86]([O:146][C@H:92]3[C@H:74]([N:105]=[C:57]([CH3:6])[OH:117])[C@@H:87]([O:147][C@H:94]4[C@H:82]([OH:131])[C@@H:80]([OH:129])[C@@H:76]([OH:125])[C@@H:64]([CH2:47][OH:108])[O:142]4)[C@@H:77]([OH:126])[C@@H:65]([CH2:48][OH:109])[O:141]3)[C@@H:69]([CH2:52][OH:113])[O:144]2)[C@@H:68]([CH2:51][OH:112])[O:143]1)[C@@H:59](/[CH:41]=[CH:39]/[CH2:37][CH2:35][CH2:33][CH2:31][CH2:29][CH2:20][CH2:18][CH2:16][CH2:14][CH2:12][CH2:10][CH2:8][CH3:2])[OH:118])[OH:123] |
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