| Properties | Image |
|---|
| MNX_ID | MNXM522711 |
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| reference | slm:000486227 |
| formula | C94H166N4O39 |
| global charge | -2 |
| mol weight | 1976.351 |
| InChIKey | VDWQDFRABMQTNC-VXHFSNNDSA-L |
| InChI | InChI=1S/C94H168N4O39/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-30-31-33-35-37-39-41-43-45-68(112)98-58(59(107)44-42-40-38-36-34-32-19-17-15-13-11-9-7-2)53-126-88-78(119)76(117)82(65(51-102)129-88)133-89-79(120)77(118)81(66(52-103)130-89)132-87-71(97-57(5)106)83(75(116)67(131-87)54-127-93(91(122)123)46-60(108)69(95-55(3)104)84(135-93)72(113)62(110)48-99)134-90-80(121)86(74(115)64(50-101)128-90)137-94(92(124)125)47-61(109)70(96-56(4)105)85(136-94)73(114)63(111)49-100/h42,44,58-67,69-90,99-103,107-111,113-121H,6-41,43,45-54H2,1-5H3,(H,95,104)(H,96,105)(H,97,106)(H,98,112)(H,122,123)(H,124,125)/p-2/b44-42+/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-,93+,94-/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@]4(C(=O)[O-])C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O4)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](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](O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCC |
MNX internals
| InChI (mnx) | InChI=1/C94H168N4O39/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-30-31-33-35-37-39-41-43-45-68(112)98-58(59(107)44-42-40-38-36-34-32-19-17-15-13-11-9-7-2)53-126-88-78(119)76(117)82(65(51-102)129-88)133-89-79(120)77(118)81(66(52-103)130-89)132-87-71(97-57(5)106)83(75(116)67(131-87)54-127-93(91(122)123)46-60(108)69(95-55(3)104)84(135-93)72(113)62(110)48-99)134-90-80(121)86(74(115)64(50-101)128-90)137-94(92(124)125)47-61(109)70(96-56(4)105)85(136-94)73(114)63(111)49-100/h42,44,58-67,69-90,99-103,107-111,113-121H,6-41,43,45-54H2,1-5H3,(H,95,104)(H,96,105)(H,97,106)(H,98,112)(H,122,123)(H,124,125)/b44-42+/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-,93+,94-/m0/s1 |
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| SMILES (mnx) | [CH3:1][CH2:6][CH2:8][CH2:10][CH2:12][CH2:14][CH2:16][CH2:18][CH2:20][CH2:21][CH2:22][CH2:23][CH2:24][CH2:25][CH2:26][CH2:27][CH2:28][CH2:29][CH2:30][CH2:31][CH2:33][CH2:35][CH2:37][CH2:39][CH2:41][CH2:43][CH2:45][C:68](=[N:98][C@@H:58]([CH2:53][O:126][C@H:88]1[C@H:78]([OH:119])[C@@H:76]([OH:117])[C@H:82]([O:133][C@H:89]2[C@H:79]([OH:120])[C@@H:77]([OH:118])[C@@H:81]([O:132][C@H:87]3[C@H:71]([N:97]=[C:57]([CH3:5])[OH:106])[C@@H:83]([O:134][C@H:90]4[C@H:80]([OH:121])[C@@H:86]([O:137][C@:94]5([C:92](=[O:124])[OH:125])[CH2:47][C@H:61]([OH:109])[C@@H:70]([N:96]=[C:56]([CH3:4])[OH:105])[C@H:85]([C@@H:73]([C@@H:63]([CH2:49][OH:100])[OH:111])[OH:114])[O:136]5)[C@@H:74]([OH:115])[C@@H:64]([CH2:50][OH:101])[O:128]4)[C@@H:75]([OH:116])[C@@H:67]([CH2:54][O:127][C@:93]4([C:91](=[O:122])[OH:123])[CH2:46][C@H:60]([OH:108])[C@@H:69]([N:95]=[C:55]([CH3:3])[OH:104])[C@H:84]([C@@H:72]([C@@H:62]([CH2:48][OH:99])[OH:110])[OH:113])[O:135]4)[O:131]3)[C@@H:66]([CH2:52][OH:103])[O:130]2)[C@@H:65]([CH2:51][OH:102])[O:129]1)[C@@H:59](/[CH:44]=[CH:42]/[CH2:40][CH2:38][CH2:36][CH2:34][CH2:32][CH2:19][CH2:17][CH2:15][CH2:13][CH2:11][CH2:9][CH2:7][CH3:2])[OH:107])[OH:112] |
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