| Properties | Image |
|---|
| MNX_ID | MNXM1057194 |
 |
| reference | slm:000749750 |
| formula | C96H168N4O45 |
| global charge | -2 |
| mol weight | 2098.383 |
| InChIKey | IKFFZYWIXDXCKS-ZAGPVVOCSA-L |
| InChI | InChI=1S/C96H170N4O45/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-65(115)100-54(69(116)55(110)39-37-35-33-31-29-19-17-15-13-11-9-7-2)49-132-89-77(124)75(122)81(62(47-105)136-89)139-90-78(125)76(123)82(63(48-106)137-90)140-91-79(126)86(73(120)61(46-104)135-91)142-88-68(99-53(5)109)83(72(119)60(45-103)134-88)141-92-80(127)87(145-96(94(130)131)42-57(112)67(98-52(4)108)85(144-96)71(118)59(114)44-102)74(121)64(138-92)50-133-95(93(128)129)41-56(111)66(97-51(3)107)84(143-95)70(117)58(113)43-101/h20-21,54-64,66-92,101-106,110-114,116-127H,6-19,22-50H2,1-5H3,(H,97,107)(H,98,108)(H,99,109)(H,100,115)(H,128,129)(H,130,131)/p-2/b21-20-/t54-,55+,56-,57-,58+,59+,60+,61+,62+,63+,64+,66+,67+,68+,69-,70+,71+,72-,73-,74-,75+,76+,77+,78+,79+,80+,81+,82-,83+,84+,85+,86-,87-,88-,89+,90-,91+,92-,95+,96-/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]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]5O[C@H](CO[C@]6(C(=O)[O-])C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O6)[C@H](O)[C@H](O[C@]6(C(=O)[O-])C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O6)[C@H]5O)[C@H]4NC(C)=O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC |
MNX internals
| InChI (mnx) | InChI=1/C96H170N4O45/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-65(115)100-54(69(116)55(110)39-37-35-33-31-29-19-17-15-13-11-9-7-2)49-132-89-77(124)75(122)81(62(47-105)136-89)139-90-78(125)76(123)82(63(48-106)137-90)140-91-79(126)86(73(120)61(46-104)135-91)142-88-68(99-53(5)109)83(72(119)60(45-103)134-88)141-92-80(127)87(145-96(94(130)131)42-57(112)67(98-52(4)108)85(144-96)71(118)59(114)44-102)74(121)64(138-92)50-133-95(93(128)129)41-56(111)66(97-51(3)107)84(143-95)70(117)58(113)43-101/h20-21,54-64,66-92,101-106,110-114,116-127H,6-19,22-50H2,1-5H3,(H,97,107)(H,98,108)(H,99,109)(H,100,115)(H,128,129)(H,130,131)/b21-20-/t54-,55+,56-,57-,58+,59+,60+,61+,62+,63+,64+,66+,67+,68+,69-,70+,71+,72-,73-,74-,75+,76+,77+,78+,79+,80+,81+,82-,83+,84+,85+,86-,87-,88-,89+,90-,91+,92-,95+,96-/m0/s1 |
 |
| SMILES (mnx) | [CH3:1][CH2:6][CH2:8][CH2:10][CH2:12][CH2:14][CH2:16][CH2:18]/[CH:20]=[CH: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][C:65](=[N:100][C@@H:54]([CH2:49][O:132][C@H:89]1[C@H:77]([OH:124])[C@@H:75]([OH:122])[C@H:81]([O:139][C@H:90]2[C@H:78]([OH:125])[C@@H:76]([OH:123])[C@@H:82]([O:140][C@@H:91]3[C@H:79]([OH:126])[C@@H:86]([O:142][C@H:88]4[C@H:68]([N:99]=[C:53]([CH3:5])[OH:109])[C@@H:83]([O:141][C@H:92]5[C@H:80]([OH:127])[C@@H:87]([O:145][C@:96]6([C:94](=[O:130])[OH:131])[CH2:42][C@H:57]([OH:112])[C@@H:67]([N:98]=[C:52]([CH3:4])[OH:108])[C@H:85]([C@@H:71]([C@@H:59]([CH2:44][OH:102])[OH:114])[OH:118])[O:144]6)[C@@H:74]([OH:121])[C@@H:64]([CH2:50][O:133][C@:95]6([C:93](=[O:128])[OH:129])[CH2:41][C@H:56]([OH:111])[C@@H:66]([N:97]=[C:51]([CH3:3])[OH:107])[C@H:84]([C@@H:70]([C@@H:58]([CH2:43][OH:101])[OH:113])[OH:117])[O:143]6)[O:138]5)[C@@H:72]([OH:119])[C@@H:60]([CH2:45][OH:103])[O:134]4)[C@@H:73]([OH:120])[C@@H:61]([CH2:46][OH:104])[O:135]3)[C@@H:63]([CH2:48][OH:106])[O:137]2)[C@@H:62]([CH2:47][OH:105])[O:136]1)[C@@H:69]([C@@H:55]([CH2:39][CH2:37][CH2:35][CH2:33][CH2:31][CH2:29][CH2:19][CH2:17][CH2:15][CH2:13][CH2:11][CH2:9][CH2:7][CH3:2])[OH:110])[OH:116])[OH:115] |
|