| Properties | Image |
|---|
| MNX_ID | MNXM525389 |
 |
| reference | slm:000487418 |
| formula | C85H142N5O47 |
| global charge | -3 |
| mol weight | 1986.059 |
| InChIKey | ZGRMJSJGLQEPST-PYLVYKOXSA-K |
| InChI | InChI=1S/C85H145N5O47/c1-7-9-11-13-14-15-16-17-18-19-20-22-23-25-43(102)42(90-54(107)26-24-21-12-10-8-2)37-124-77-67(116)65(114)69(52(35-96)127-77)129-79-68(117)75(70(53(36-97)128-79)130-76-58(89-41(6)101)71(61(110)49(32-93)125-76)131-78-66(115)64(113)60(109)48(31-92)126-78)137-85(82(122)123)29-46(105)57(88-40(5)100)74(136-85)63(112)51(34-95)133-84(81(120)121)28-45(104)56(87-39(4)99)73(135-84)62(111)50(33-94)132-83(80(118)119)27-44(103)55(86-38(3)98)72(134-83)59(108)47(106)30-91/h23,25,42-53,55-79,91-97,102-106,108-117H,7-22,24,26-37H2,1-6H3,(H,86,98)(H,87,99)(H,88,100)(H,89,101)(H,90,107)(H,118,119)(H,120,121)(H,122,123)/p-3/b25-23+/t42-,43+,44-,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-,77+,78-,79-,83+,84+,85-/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@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[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](CO)O[C@]4(C(=O)[O-])C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@@H](CO)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)O4)O3)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCC |
MNX internals
| InChI (mnx) | InChI=1/C85H145N5O47/c1-7-9-11-13-14-15-16-17-18-19-20-22-23-25-43(102)42(90-54(107)26-24-21-12-10-8-2)37-124-77-67(116)65(114)69(52(35-96)127-77)129-79-68(117)75(70(53(36-97)128-79)130-76-58(89-41(6)101)71(61(110)49(32-93)125-76)131-78-66(115)64(113)60(109)48(31-92)126-78)137-85(82(122)123)29-46(105)57(88-40(5)100)74(136-85)63(112)51(34-95)133-84(81(120)121)28-45(104)56(87-39(4)99)73(135-84)62(111)50(33-94)132-83(80(118)119)27-44(103)55(86-38(3)98)72(134-83)59(108)47(106)30-91/h23,25,42-53,55-79,91-97,102-106,108-117H,7-22,24,26-37H2,1-6H3,(H,86,98)(H,87,99)(H,88,100)(H,89,101)(H,90,107)(H,118,119)(H,120,121)(H,122,123)/b25-23+/t42-,43+,44-,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-,77+,78-,79-,83+,84+,85-/m0/s1 |
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| SMILES (mnx) | [CH3:1][CH2:7][CH2:9][CH2:11][CH2:13][CH2:14][CH2:15][CH2:16][CH2:17][CH2:18][CH2:19][CH2:20][CH2:22]/[CH:23]=[CH:25]/[C@H:43]([C@H:42]([CH2:37][O:124][C@H:77]1[C@H:67]([OH:116])[C@@H:65]([OH:114])[C@H:69]([O:129][C@H:79]2[C@H:68]([OH:117])[C@@H:75]([O:137][C@:85]3([C:82](=[O:122])[OH:123])[CH2:29][C@H:46]([OH:105])[C@@H:57]([N:88]=[C:40]([CH3:5])[OH:100])[C@H:74]([C@@H:63]([C@@H:51]([CH2:34][OH:95])[O:133][C@:84]4([C:81](=[O:120])[OH:121])[CH2:28][C@H:45]([OH:104])[C@@H:56]([N:87]=[C:39]([CH3:4])[OH:99])[C@H:73]([C@@H:62]([C@@H:50]([CH2:33][OH:94])[O:132][C@:83]5([C:80](=[O:118])[OH:119])[CH2:27][C@H:44]([OH:103])[C@@H:55]([N:86]=[C:38]([CH3:3])[OH:98])[C@H:72]([C@@H:59]([C@@H:47]([CH2:30][OH:91])[OH:106])[OH:108])[O:134]5)[OH:111])[O:135]4)[OH:112])[O:136]3)[C@@H:70]([O:130][C@H:76]3[C@H:58]([N:89]=[C:41]([CH3:6])[OH:101])[C@@H:71]([O:131][C@H:78]4[C@H:66]([OH:115])[C@@H:64]([OH:113])[C@@H:60]([OH:109])[C@@H:48]([CH2:31][OH:92])[O:126]4)[C@@H:61]([OH:110])[C@@H:49]([CH2:32][OH:93])[O:125]3)[C@@H:53]([CH2:36][OH:97])[O:128]2)[C@@H:52]([CH2:35][OH:96])[O:127]1)[N:90]=[C:54]([CH2:26][CH2:24][CH2:21][CH2:12][CH2:10][CH2:8][CH3:2])[OH:107])[OH:102] |
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