| Properties | Image |
|---|
| MNX_ID | MNXM1069042 |
 |
| reference | slm:000762157 |
| formula | C90H150N4O40 |
| global charge | -2 |
| mol weight | 1928.178 |
| InChIKey | CKROBDGVPRUIET-SAMVPCBKSA-L |
| InChI | InChI=1S/C90H152N4O40/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-28-30-32-34-36-38-40-64(109)94-54(55(104)39-37-35-33-31-29-27-20-18-16-14-12-10-8-2)48-123-84-73(115)72(114)76(62(46-98)126-84)128-86-75(117)82(134-90(88(120)121)42-57(106)65(91-50(3)100)79(131-90)68(110)58(107)43-95)77(63(47-99)127-86)129-83-67(93-52(5)102)78(70(112)60(44-96)124-83)130-85-74(116)81(71(113)61(45-97)125-85)133-89(87(118)119)41-56(105)66(92-51(4)101)80(132-89)69(111)59(108)49-122-53(6)103/h15,17,21-22,24-25,37,39,54-63,65-86,95-99,104-108,110-117H,7-14,16,18-20,23,26-36,38,40-49H2,1-6H3,(H,91,100)(H,92,101)(H,93,102)(H,94,109)(H,118,119)(H,120,121)/p-2/b17-15-,22-21-,25-24-,39-37+/t54-,55+,56-,57-,58+,59+,60+,61+,62+,63+,65+,66+,67+,68+,69+,70-,71-,72+,73+,74+,75+,76+,77-,78+,79+,80+,81-,82+,83-,84+,85-,86-,89-,90-/m0/s1 |
| SMILES | CCCCC/C=C\C/C=C\C/C=C\CCCCCCCCC(=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)COC(C)=O)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/C90H152N4O40/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-28-30-32-34-36-38-40-64(109)94-54(55(104)39-37-35-33-31-29-27-20-18-16-14-12-10-8-2)48-123-84-73(115)72(114)76(62(46-98)126-84)128-86-75(117)82(134-90(88(120)121)42-57(106)65(91-50(3)100)79(131-90)68(110)58(107)43-95)77(63(47-99)127-86)129-83-67(93-52(5)102)78(70(112)60(44-96)124-83)130-85-74(116)81(71(113)61(45-97)125-85)133-89(87(118)119)41-56(105)66(92-51(4)101)80(132-89)69(111)59(108)49-122-53(6)103/h15,17,21-22,24-25,37,39,54-63,65-86,95-99,104-108,110-117H,7-14,16,18-20,23,26-36,38,40-49H2,1-6H3,(H,91,100)(H,92,101)(H,93,102)(H,94,109)(H,118,119)(H,120,121)/b17-15-,22-21-,25-24-,39-37+/t54-,55+,56-,57-,58+,59+,60+,61+,62+,63+,65+,66+,67+,68+,69+,70-,71-,72+,73+,74+,75+,76+,77-,78+,79+,80+,81-,82+,83-,84+,85-,86-,89-,90-/m0/s1 |
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| SMILES (mnx) | [CH3:1][CH2:7][CH2:9][CH2:11][CH2:13]/[CH:15]=[CH:17]\[CH2:19]/[CH:21]=[CH:22]\[CH2:23]/[CH:24]=[CH:25]\[CH2:26][CH2:28][CH2:30][CH2:32][CH2:34][CH2:36][CH2:38][CH2:40][C:64](=[N:94][C@@H:54]([CH2:48][O:123][C@H:84]1[C@H:73]([OH:115])[C@@H:72]([OH:114])[C@H:76]([O:128][C@H:86]2[C@H:75]([OH:117])[C@@H:82]([O:134][C@:90]3([C:88](=[O:120])[OH:121])[CH2:42][C@H:57]([OH:106])[C@@H:65]([N:91]=[C:50]([CH3:3])[OH:100])[C@H:79]([C@@H:68]([C@@H:58]([CH2:43][OH:95])[OH:107])[OH:110])[O:131]3)[C@@H:77]([O:129][C@H:83]3[C@H:67]([N:93]=[C:52]([CH3:5])[OH:102])[C@@H:78]([O:130][C@H:85]4[C@H:74]([OH:116])[C@@H:81]([O:133][C@:89]5([C:87](=[O:118])[OH:119])[CH2:41][C@H:56]([OH:105])[C@@H:66]([N:92]=[C:51]([CH3:4])[OH:101])[C@H:80]([C@@H:69]([C@@H:59]([CH2:49][O:122][C:53]([CH3:6])=[O:103])[OH:108])[OH:111])[O:132]5)[C@@H:71]([OH:113])[C@@H:61]([CH2:45][OH:97])[O:125]4)[C@@H:70]([OH:112])[C@@H:60]([CH2:44][OH:96])[O:124]3)[C@@H:63]([CH2:47][OH:99])[O:127]2)[C@@H:62]([CH2:46][OH:98])[O:126]1)[C@@H:55](/[CH:39]=[CH:37]/[CH2:35][CH2:33][CH2:31][CH2:29][CH2:27][CH2:20][CH2:18][CH2:16][CH2:14][CH2:12][CH2:10][CH2:8][CH3:2])[OH:104])[OH:109] |
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