| Properties | Image |
|---|
| MNX_ID | MNXM1102370 |
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| reference | glycosphingo:VGWCPUAAUWNMAD_QCMRILBSSA_K |
| formula | C89H151N4O38 |
| global charge | -3 |
| mol weight | 1885.177 |
| InChIKey | VGWCPUAAUWNMAD-QCMRILBSSA-K |
| InChI | InChI=1S/C89H154N4O38/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-66(107)93-56(57(102)41-39-37-35-33-31-29-20-18-16-14-12-10-8-2)50-122-82-75(113)74(112)77(65(49-97)124-82)125-83-76(114)81(71(109)62(46-94)123-83)131-89(86(119)120)45-60(105)69(92-54(5)100)80(130-89)73(111)64(48-96)127-88(85(117)118)44-59(104)68(91-53(4)99)79(129-88)72(110)63(47-95)126-87(84(115)116)43-58(103)67(90-52(3)98)78(128-87)70(108)61(106)51-121-55(6)101/h21-22,39,41,56-65,67-83,94-97,102-106,108-114H,7-20,23-38,40,42-51H2,1-6H3,(H,90,98)(H,91,99)(H,92,100)(H,93,107)(H,115,116)(H,117,118)(H,119,120)/p-3/b22-21-,41-39+/t56-,57+,58-,59-,60-,61+,62+,63+,64+,65+,67+,68+,69+,70+,71-,72+,73+,74+,75+,76+,77+,78+,79+,80+,81-,82+,83-,87+,88+,89-/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](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)COC(C)=O)O5)O4)O3)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)/C=C/CCCCCCCCCCCCC |
MNX internals
| InChI (mnx) | InChI=1/C89H154N4O38/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-66(107)93-56(57(102)41-39-37-35-33-31-29-20-18-16-14-12-10-8-2)50-122-82-75(113)74(112)77(65(49-97)124-82)125-83-76(114)81(71(109)62(46-94)123-83)131-89(86(119)120)45-60(105)69(92-54(5)100)80(130-89)73(111)64(48-96)127-88(85(117)118)44-59(104)68(91-53(4)99)79(129-88)72(110)63(47-95)126-87(84(115)116)43-58(103)67(90-52(3)98)78(128-87)70(108)61(106)51-121-55(6)101/h21-22,39,41,56-65,67-83,94-97,102-106,108-114H,7-20,23-38,40,42-51H2,1-6H3,(H,90,98)(H,91,99)(H,92,100)(H,93,107)(H,115,116)(H,117,118)(H,119,120)/b22-21-,41-39+/t56-,57+,58-,59-,60-,61+,62+,63+,64+,65+,67+,68+,69+,70+,71-,72+,73+,74+,75+,76+,77+,78+,79+,80+,81-,82+,83-,87+,88+,89-/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][CH2:30][CH2:32][CH2:34][CH2:36][CH2:38][CH2:40][CH2:42][C:66](=[N:93][C@@H:56]([CH2:50][O:122][C@H:82]1[C@H:75]([OH:113])[C@@H:74]([OH:112])[C@H:77]([O:125][C@H:83]2[C@H:76]([OH:114])[C@@H:81]([O:131][C@:89]3([C:86](=[O:119])[OH:120])[CH2:45][C@H:60]([OH:105])[C@@H:69]([N:92]=[C:54]([CH3:5])[OH:100])[C@H:80]([C@@H:73]([C@@H:64]([CH2:48][OH:96])[O:127][C@:88]4([C:85](=[O:117])[OH:118])[CH2:44][C@H:59]([OH:104])[C@@H:68]([N:91]=[C:53]([CH3:4])[OH:99])[C@H:79]([C@@H:72]([C@@H:63]([CH2:47][OH:95])[O:126][C@:87]5([C:84](=[O:115])[OH:116])[CH2:43][C@H:58]([OH:103])[C@@H:67]([N:90]=[C:52]([CH3:3])[OH:98])[C@H:78]([C@@H:70]([C@@H:61]([CH2:51][O:121][C:55]([CH3:6])=[O:101])[OH:106])[OH:108])[O:128]5)[OH:110])[O:129]4)[OH:111])[O:130]3)[C@@H:71]([OH:109])[C@@H:62]([CH2:46][OH:94])[O:123]2)[C@@H:65]([CH2:49][OH:97])[O:124]1)[C@@H:57](/[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:102])[OH:107] |
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