| Properties | Image |
|---|
| MNX_ID | MNXM28864 |
 |
| reference | glycosphingo:VOGOZHJZWUYKQF_GVNXIRHYSA_M |
| formula | C97H170N5O41 |
| global charge | -1 |
| mol weight | 2062.421 |
| InChIKey | VOGOZHJZWUYKQF-GVNXIRHYSA-M |
| InChI | InChI=1S/C97H171N5O41/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-42-44-68(117)102-58(59(114)43-41-39-37-35-33-31-20-18-16-14-12-10-8-2)53-130-93-80(125)79(124)83(65(50-107)134-93)137-94-81(126)88(84(66(51-108)135-94)138-90-70(99-55(4)111)77(122)74(119)62(47-104)131-90)141-92-72(101-57(6)113)86(76(121)64(49-106)133-92)140-95-82(127)89(85(67(52-109)136-95)139-91-71(100-56(5)112)78(123)75(120)63(48-105)132-91)143-97(96(128)129)45-60(115)69(98-54(3)110)87(142-97)73(118)61(116)46-103/h21-22,41,43,58-67,69-95,103-109,114-116,118-127H,7-20,23-40,42,44-53H2,1-6H3,(H,98,110)(H,99,111)(H,100,112)(H,101,113)(H,102,117)(H,128,129)/p-1/b22-21-,43-41+/t58-,59+,60-,61+,62+,63+,64+,65+,66+,67+,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-,97-/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]3NC(C)=O)[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]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5NC(C)=O)[C@H](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)[C@H]4O)[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/C97H171N5O41/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-42-44-68(117)102-58(59(114)43-41-39-37-35-33-31-20-18-16-14-12-10-8-2)53-130-93-80(125)79(124)83(65(50-107)134-93)137-94-81(126)88(84(66(51-108)135-94)138-90-70(99-55(4)111)77(122)74(119)62(47-104)131-90)141-92-72(101-57(6)113)86(76(121)64(49-106)133-92)140-95-82(127)89(85(67(52-109)136-95)139-91-71(100-56(5)112)78(123)75(120)63(48-105)132-91)143-97(96(128)129)45-60(115)69(98-54(3)110)87(142-97)73(118)61(116)46-103/h21-22,41,43,58-67,69-95,103-109,114-116,118-127H,7-20,23-40,42,44-53H2,1-6H3,(H,98,110)(H,99,111)(H,100,112)(H,101,113)(H,102,117)(H,128,129)/b22-21-,43-41+/t58-,59+,60-,61+,62+,63+,64+,65+,66+,67+,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-,97-/m0/s1 |
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| SMILES (mnx) | [CH3:1][CH2:7][CH2:9][CH2:11][CH2:13][CH2:15][CH2:17][CH2:19]/[CH:21]=[CH:22]\[CH2:23][CH2:24][CH2:25][CH2:26][CH2:27][CH2:28][CH2:29][CH2:30][CH2:32][CH2:34][CH2:36][CH2:38][CH2:40][CH2:42][CH2:44][C:68](=[N:102][C@@H:58]([CH2:53][O:130][C@H:93]1[C@H:80]([OH:125])[C@@H:79]([OH:124])[C@H:83]([O:137][C@H:94]2[C@H:81]([OH:126])[C@@H:88]([O:141][C@H:92]3[C@H:72]([N:101]=[C:57]([CH3:6])[OH:113])[C@@H:86]([O:140][C@H:95]4[C@H:82]([OH:127])[C@@H:89]([O:143][C@:97]5([C:96](=[O:128])[OH:129])[CH2:45][C@H:60]([OH:115])[C@@H:69]([N:98]=[C:54]([CH3:3])[OH:110])[C@H:87]([C@@H:73]([C@@H:61]([CH2:46][OH:103])[OH:116])[OH:118])[O:142]5)[C@@H:85]([O:139][C@H:91]5[C@H:71]([N:100]=[C:56]([CH3:5])[OH:112])[C@@H:78]([OH:123])[C@@H:75]([OH:120])[C@@H:63]([CH2:48][OH:105])[O:132]5)[C@@H:67]([CH2:52][OH:109])[O:136]4)[C@H:76]([OH:121])[C@@H:64]([CH2:49][OH:106])[O:133]3)[C@@H:84]([O:138][C@H:90]3[C@H:70]([N:99]=[C:55]([CH3:4])[OH:111])[C@@H:77]([OH:122])[C@@H:74]([OH:119])[C@@H:62]([CH2:47][OH:104])[O:131]3)[C@@H:66]([CH2:51][OH:108])[O:135]2)[C@@H:65]([CH2:50][OH:107])[O:134]1)[C@@H:59](/[CH:43]=[CH:41]/[CH2:39][CH2:37][CH2:35][CH2:33][CH2:31][CH2:20][CH2:18][CH2:16][CH2:14][CH2:12][CH2:10][CH2:8][CH3:2])[OH:114])[OH:117] |
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