| Properties | Image |
|---|
| MNX_ID | MNXM525443 |
 |
| reference | slm:000487784 |
| formula | C97H156N5O42 |
| global charge | -3 |
| mol weight | 2064.308 |
| InChIKey | JDAHVKNQMLCVAP-ITGPZSGBSA-K |
| InChI | InChI=1S/C97H159N5O42/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-42-44-70(118)102-59(60(113)43-41-39-37-35-33-31-20-18-16-14-12-10-8-2)54-133-90-81(125)80(124)83(68(52-107)135-90)137-91-82(126)88(84(69(53-108)136-91)138-89-74(101-58(6)112)79(123)76(120)65(49-104)134-89)144-97(94(131)132)47-63(116)73(100-57(5)111)87(143-97)78(122)67(51-106)140-96(93(129)130)46-62(115)72(99-56(4)110)86(142-96)77(121)66(50-105)139-95(92(127)128)45-61(114)71(98-55(3)109)85(141-95)75(119)64(117)48-103/h9,11,15,17,21-22,24-25,27-28,30,32,41,43,59-69,71-91,103-108,113-117,119-126H,7-8,10,12-14,16,18-20,23,26,29,31,33-40,42,44-54H2,1-6H3,(H,98,109)(H,99,110)(H,100,111)(H,101,112)(H,102,118)(H,127,128)(H,129,130)(H,131,132)/p-3/b11-9-,17-15-,22-21-,25-24-,28-27-,32-30-,43-41+/t59-,60+,61-,62-,63-,64+,65+,66+,67+,68+,69+,71+,72+,73+,74+,75+,76-,77+,78+,79+,80+,81+,82+,83+,84-,85+,86+,87+,88+,89-,90+,91-,95+,96+,97-/m0/s1 |
| SMILES | CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCC(=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]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)[C@H](O)/C=C/CCCCCCCCCCCCC |
MNX internals
| InChI (mnx) | InChI=1/C97H159N5O42/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-42-44-70(118)102-59(60(113)43-41-39-37-35-33-31-20-18-16-14-12-10-8-2)54-133-90-81(125)80(124)83(68(52-107)135-90)137-91-82(126)88(84(69(53-108)136-91)138-89-74(101-58(6)112)79(123)76(120)65(49-104)134-89)144-97(94(131)132)47-63(116)73(100-57(5)111)87(143-97)78(122)67(51-106)140-96(93(129)130)46-62(115)72(99-56(4)110)86(142-96)77(121)66(50-105)139-95(92(127)128)45-61(114)71(98-55(3)109)85(141-95)75(119)64(117)48-103/h9,11,15,17,21-22,24-25,27-28,30,32,41,43,59-69,71-91,103-108,113-117,119-126H,7-8,10,12-14,16,18-20,23,26,29,31,33-40,42,44-54H2,1-6H3,(H,98,109)(H,99,110)(H,100,111)(H,101,112)(H,102,118)(H,127,128)(H,129,130)(H,131,132)/b11-9-,17-15-,22-21-,25-24-,28-27-,32-30-,43-41+/t59-,60+,61-,62-,63-,64+,65+,66+,67+,68+,69+,71+,72+,73+,74+,75+,76-,77+,78+,79+,80+,81+,82+,83+,84-,85+,86+,87+,88+,89-,90+,91-,95+,96+,97-/m0/s1 |
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| SMILES (mnx) | [CH3:1][CH2:7]/[CH:9]=[CH:11]\[CH2:13]/[CH:15]=[CH:17]\[CH2:19]/[CH:21]=[CH:22]\[CH2:23]/[CH:24]=[CH:25]\[CH2:26]/[CH:27]=[CH:28]\[CH2:29]/[CH:30]=[CH:32]\[CH2:34][CH2:36][CH2:38][CH2:40][CH2:42][CH2:44][C:70](=[N:102][C@@H:59]([CH2:54][O:133][C@H:90]1[C@H:81]([OH:125])[C@@H:80]([OH:124])[C@H:83]([O:137][C@H:91]2[C@H:82]([OH:126])[C@@H:88]([O:144][C@:97]3([C:94](=[O:131])[OH:132])[CH2:47][C@H:63]([OH:116])[C@@H:73]([N:100]=[C:57]([CH3:5])[OH:111])[C@H:87]([C@@H:78]([C@@H:67]([CH2:51][OH:106])[O:140][C@:96]4([C:93](=[O:129])[OH:130])[CH2:46][C@H:62]([OH:115])[C@@H:72]([N:99]=[C:56]([CH3:4])[OH:110])[C@H:86]([C@@H:77]([C@@H:66]([CH2:50][OH:105])[O:139][C@:95]5([C:92](=[O:127])[OH:128])[CH2:45][C@H:61]([OH:114])[C@@H:71]([N:98]=[C:55]([CH3:3])[OH:109])[C@H:85]([C@@H:75]([C@@H:64]([CH2:48][OH:103])[OH:117])[OH:119])[O:141]5)[OH:121])[O:142]4)[OH:122])[O:143]3)[C@@H:84]([O:138][C@H:89]3[C@H:74]([N:101]=[C:58]([CH3:6])[OH:112])[C@@H:79]([OH:123])[C@@H:76]([OH:120])[C@@H:65]([CH2:49][OH:104])[O:134]3)[C@@H:69]([CH2:53][OH:108])[O:136]2)[C@@H:68]([CH2:52][OH:107])[O:135]1)[C@@H:60](/[CH:43]=[CH:41]/[CH2:39][CH2:37][CH2:35][CH2:33][CH2:31][CH2:20][CH2:18][CH2:16][CH2:14][CH2:12][CH2:10][CH2:8][CH3:2])[OH:113])[OH:118] |
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