| Properties | Image |
|---|
| MNX_ID | MNXM1056949 |
 |
| reference | slm:000749497 |
| formula | C88H152N4O45 |
| global charge | -2 |
| mol weight | 1986.167 |
| InChIKey | KJGOZHXQQWYPPR-BVGBDONPSA-L |
| InChI | InChI=1S/C88H154N4O45/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-57(107)92-46(61(108)47(102)31-29-27-25-23-21-19-17-15-13-11-9-7-2)41-124-81-69(116)67(114)73(54(39-97)128-81)131-82-70(117)68(115)74(55(40-98)129-82)132-83-71(118)78(64(111)52(37-95)126-83)134-80-60(91-45(5)101)75(66(113)56(130-80)42-125-87(85(120)121)33-48(103)58(89-43(3)99)76(135-87)62(109)50(105)35-93)133-84-72(119)79(65(112)53(38-96)127-84)137-88(86(122)123)34-49(104)59(90-44(4)100)77(136-88)63(110)51(106)36-94/h22,24,46-56,58-84,93-98,102-106,108-119H,6-21,23,25-42H2,1-5H3,(H,89,99)(H,90,100)(H,91,101)(H,92,107)(H,120,121)(H,122,123)/p-2/b24-22-/t46-,47+,48-,49-,50+,51+,52+,53+,54+,55+,56+,58+,59+,60+,61-,62+,63+,64-,65-,66-,67+,68+,69+,70+,71+,72+,73+,74-,75+,76+,77+,78-,79-,80-,81+,82-,83+,84-,87+,88-/m0/s1 |
| SMILES | CCCCCCCCC/C=C\CCCCC(=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@]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](O)[C@H](O[C@@H]5O[C@H](CO)[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/C88H154N4O45/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-57(107)92-46(61(108)47(102)31-29-27-25-23-21-19-17-15-13-11-9-7-2)41-124-81-69(116)67(114)73(54(39-97)128-81)131-82-70(117)68(115)74(55(40-98)129-82)132-83-71(118)78(64(111)52(37-95)126-83)134-80-60(91-45(5)101)75(66(113)56(130-80)42-125-87(85(120)121)33-48(103)58(89-43(3)99)76(135-87)62(109)50(105)35-93)133-84-72(119)79(65(112)53(38-96)127-84)137-88(86(122)123)34-49(104)59(90-44(4)100)77(136-88)63(110)51(106)36-94/h22,24,46-56,58-84,93-98,102-106,108-119H,6-21,23,25-42H2,1-5H3,(H,89,99)(H,90,100)(H,91,101)(H,92,107)(H,120,121)(H,122,123)/b24-22-/t46-,47+,48-,49-,50+,51+,52+,53+,54+,55+,56+,58+,59+,60+,61-,62+,63+,64-,65-,66-,67+,68+,69+,70+,71+,72+,73+,74-,75+,76+,77+,78-,79-,80-,81+,82-,83+,84-,87+,88-/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]/[CH:22]=[CH:24]\[CH2:26][CH2:28][CH2:30][CH2:32][C:57](=[N:92][C@@H:46]([CH2:41][O:124][C@H:81]1[C@H:69]([OH:116])[C@@H:67]([OH:114])[C@H:73]([O:131][C@H:82]2[C@H:70]([OH:117])[C@@H:68]([OH:115])[C@@H:74]([O:132][C@@H:83]3[C@H:71]([OH:118])[C@@H:78]([O:134][C@H:80]4[C@H:60]([N:91]=[C:45]([CH3:5])[OH:101])[C@@H:75]([O:133][C@H:84]5[C@H:72]([OH:119])[C@@H:79]([O:137][C@:88]6([C:86](=[O:122])[OH:123])[CH2:34][C@H:49]([OH:104])[C@@H:59]([N:90]=[C:44]([CH3:4])[OH:100])[C@H:77]([C@@H:63]([C@@H:51]([CH2:36][OH:94])[OH:106])[OH:110])[O:136]6)[C@@H:65]([OH:112])[C@@H:53]([CH2:38][OH:96])[O:127]5)[C@@H:66]([OH:113])[C@@H:56]([CH2:42][O:125][C@:87]5([C:85](=[O:120])[OH:121])[CH2:33][C@H:48]([OH:103])[C@@H:58]([N:89]=[C:43]([CH3:3])[OH:99])[C@H:76]([C@@H:62]([C@@H:50]([CH2:35][OH:93])[OH:105])[OH:109])[O:135]5)[O:130]4)[C@@H:64]([OH:111])[C@@H:52]([CH2:37][OH:95])[O:126]3)[C@@H:55]([CH2:40][OH:98])[O:129]2)[C@@H:54]([CH2:39][OH:97])[O:128]1)[C@@H:61]([C@@H:47]([CH2:31][CH2:29][CH2:27][CH2:25][CH2:23][CH2:21][CH2:19][CH2:17][CH2:15][CH2:13][CH2:11][CH2:9][CH2:7][CH3:2])[OH:102])[OH:108])[OH:107] |
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