| Properties | Image |
|---|
| MNX_ID | MNXM522580 |
 |
| reference | slm:000486299 |
| formula | C80H136N4O39 |
| global charge | -2 |
| mol weight | 1777.957 |
| InChIKey | RZLSDRJFKGNXDB-PGMAQBOLSA-L |
| InChI | InChI=1S/C80H138N4O39/c1-6-8-10-12-14-16-18-19-21-22-24-26-28-30-45(94)44(84-54(99)31-29-27-25-23-20-17-15-13-11-9-7-2)40-112-74-63(105)62(104)66(52(38-89)115-74)117-76-65(107)72(123-80(78(110)111)33-47(96)56(82-42(4)92)70(121-80)59(101)49(98)35-86)67(53(39-90)116-76)118-73-57(83-43(5)93)68(60(102)50(36-87)113-73)119-75-64(106)71(61(103)51(37-88)114-75)122-79(77(108)109)32-46(95)55(81-41(3)91)69(120-79)58(100)48(97)34-85/h13,15,28,30,44-53,55-76,85-90,94-98,100-107H,6-12,14,16-27,29,31-40H2,1-5H3,(H,81,91)(H,82,92)(H,83,93)(H,84,99)(H,108,109)(H,110,111)/p-2/b15-13-,30-28+/t44-,45+,46-,47-,48+,49+,50+,51+,52+,53+,55+,56+,57+,58+,59+,60-,61-,62+,63+,64+,65+,66+,67-,68+,69+,70+,71-,72+,73-,74+,75-,76-,79-,80-/m0/s1 |
| SMILES | CCCC/C=C\CCCCCCCC(=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@]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@]3(C(=O)[O-])C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O3)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)/C=C/CCCCCCCCCCCCC |
MNX internals
| InChI (mnx) | InChI=1/C80H138N4O39/c1-6-8-10-12-14-16-18-19-21-22-24-26-28-30-45(94)44(84-54(99)31-29-27-25-23-20-17-15-13-11-9-7-2)40-112-74-63(105)62(104)66(52(38-89)115-74)117-76-65(107)72(123-80(78(110)111)33-47(96)56(82-42(4)92)70(121-80)59(101)49(98)35-86)67(53(39-90)116-76)118-73-57(83-43(5)93)68(60(102)50(36-87)113-73)119-75-64(106)71(61(103)51(37-88)114-75)122-79(77(108)109)32-46(95)55(81-41(3)91)69(120-79)58(100)48(97)34-85/h13,15,28,30,44-53,55-76,85-90,94-98,100-107H,6-12,14,16-27,29,31-40H2,1-5H3,(H,81,91)(H,82,92)(H,83,93)(H,84,99)(H,108,109)(H,110,111)/b15-13-,30-28+/t44-,45+,46-,47-,48+,49+,50+,51+,52+,53+,55+,56+,57+,58+,59+,60-,61-,62+,63+,64+,65+,66+,67-,68+,69+,70+,71-,72+,73-,74+,75-,76-,79-,80-/m0/s1 |
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| SMILES (mnx) | [CH3:1][CH2:6][CH2:8][CH2:10][CH2:12][CH2:14][CH2:16][CH2:18][CH2:19][CH2:21][CH2:22][CH2:24][CH2:26]/[CH:28]=[CH:30]/[C@H:45]([C@H:44]([CH2:40][O:112][C@H:74]1[C@H:63]([OH:105])[C@@H:62]([OH:104])[C@H:66]([O:117][C@H:76]2[C@H:65]([OH:107])[C@@H:72]([O:123][C@:80]3([C:78](=[O:110])[OH:111])[CH2:33][C@H:47]([OH:96])[C@@H:56]([N:82]=[C:42]([CH3:4])[OH:92])[C@H:70]([C@@H:59]([C@@H:49]([CH2:35][OH:86])[OH:98])[OH:101])[O:121]3)[C@@H:67]([O:118][C@H:73]3[C@H:57]([N:83]=[C:43]([CH3:5])[OH:93])[C@@H:68]([O:119][C@H:75]4[C@H:64]([OH:106])[C@@H:71]([O:122][C@:79]5([C:77](=[O:108])[OH:109])[CH2:32][C@H:46]([OH:95])[C@@H:55]([N:81]=[C:41]([CH3:3])[OH:91])[C@H:69]([C@@H:58]([C@@H:48]([CH2:34][OH:85])[OH:97])[OH:100])[O:120]5)[C@@H:61]([OH:103])[C@@H:51]([CH2:37][OH:88])[O:114]4)[C@@H:60]([OH:102])[C@@H:50]([CH2:36][OH:87])[O:113]3)[C@@H:53]([CH2:39][OH:90])[O:116]2)[C@@H:52]([CH2:38][OH:89])[O:115]1)[N:84]=[C:54]([CH2:31][CH2:29][CH2:27][CH2:25][CH2:23][CH2:20][CH2:17]/[CH:15]=[CH:13]\[CH2:11][CH2:9][CH2:7][CH3:2])[OH:99])[OH:94] |
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