| Properties | Image |
|---|
| MNX_ID | MNXM524055 |
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| reference | glycosphingo:QQCAOBYOYVEIJN_DNOCOFHNSA_M |
| formula | C55H91N2O16 |
| global charge | -1 |
| mol weight | 1036.331 |
| InChIKey | QQCAOBYOYVEIJN-DNOCOFHNSA-M |
| InChI | InChI=1S/C55H92N2O16/c1-4-6-8-10-12-14-16-18-19-20-21-23-25-27-29-31-33-35-46(64)57-41(42(61)34-32-30-28-26-24-22-17-15-13-11-9-7-5-2)39-70-53-50(67)52(49(66)45(38-59)71-53)73-55(54(68)69)36-43(62)47(56-40(3)60)51(72-55)48(65)44(63)37-58/h6,8,12,14,18-19,21,23,27,29,32,34,41-45,47-53,58-59,61-63,65-67H,4-5,7,9-11,13,15-17,20,22,24-26,28,30-31,33,35-39H2,1-3H3,(H,56,60)(H,57,64)(H,68,69)/p-1/b8-6-,14-12-,19-18-,23-21-,29-27-,34-32+/t41-,42+,43-,44+,45+,47+,48+,49-,50+,51+,52-,53+,55-/m0/s1 |
| SMILES | CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@]2(C(=O)[O-])C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O2)[C@H]1O)[C@H](O)/C=C/CCCCCCCCCCCCC |
MNX internals
| InChI (mnx) | InChI=1/C55H92N2O16/c1-4-6-8-10-12-14-16-18-19-20-21-23-25-27-29-31-33-35-46(64)57-41(42(61)34-32-30-28-26-24-22-17-15-13-11-9-7-5-2)39-70-53-50(67)52(49(66)45(38-59)71-53)73-55(54(68)69)36-43(62)47(56-40(3)60)51(72-55)48(65)44(63)37-58/h6,8,12,14,18-19,21,23,27,29,32,34,41-45,47-53,58-59,61-63,65-67H,4-5,7,9-11,13,15-17,20,22,24-26,28,30-31,33,35-39H2,1-3H3,(H,56,60)(H,57,64)(H,68,69)/b8-6-,14-12-,19-18-,23-21-,29-27-,34-32+/t41-,42+,43-,44+,45+,47+,48+,49-,50+,51+,52-,53+,55-/m0/s1 |
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| SMILES (mnx) | [CH3:1][CH2:4]/[CH:6]=[CH:8]\[CH2:10]/[CH:12]=[CH:14]\[CH2:16]/[CH:18]=[CH:19]\[CH2:20]/[CH:21]=[CH:23]\[CH2:25]/[CH:27]=[CH:29]\[CH2:31][CH2:33][CH2:35][C:46](=[N:57][C@@H:41]([CH2:39][O:70][C@H:53]1[C@H:50]([OH:67])[C@@H:52]([O:73][C@:55]2([C:54](=[O:68])[OH:69])[CH2:36][C@H:43]([OH:62])[C@@H:47]([N:56]=[C:40]([CH3:3])[OH:60])[C@H:51]([C@@H:48]([C@@H:44]([CH2:37][OH:58])[OH:63])[OH:65])[O:72]2)[C@@H:49]([OH:66])[C@@H:45]([CH2:38][OH:59])[O:71]1)[C@@H:42](/[CH:34]=[CH:32]/[CH2:30][CH2:28][CH2:26][CH2:24][CH2:22][CH2:17][CH2:15][CH2:13][CH2:11][CH2:9][CH2:7][CH2:5][CH3:2])[OH:61])[OH:64] |
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