| Properties | Image |
|---|
| MNX_ID | MNXM54700 |
 |
| reference | hmdb:HMDB0012032 |
| formula | C96H170N4O42 |
| global charge | 0 |
| mol weight | 2052.402 |
| InChIKey | ZIHPECXGZKONJB-XAJUQGRYSA-N |
| InChI | InChI=1S/C96H170N4O42/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-70(116)100-59(60(111)41-39-37-35-33-31-29-20-18-16-14-12-10-8-2)53-131-89-80(123)79(122)82(68(51-105)133-89)135-90-81(124)87(83(69(52-106)134-90)136-88-58(43-54(3)107)74(117)76(119)65(48-102)132-88)142-96(93(129)130)46-63(114)73(99-57(6)110)86(141-96)78(121)67(50-104)138-95(92(127)128)45-62(113)72(98-56(5)109)85(140-95)77(120)66(49-103)137-94(91(125)126)44-61(112)71(97-55(4)108)84(139-94)75(118)64(115)47-101/h58-69,71-90,101-106,111-115,117-124H,7-53H2,1-6H3,(H,97,108)(H,98,109)(H,99,110)(H,100,116)(H,125,126)(H,127,128)(H,129,130)/t58-,59+,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+,94-,95-,96+/m1/s1 |
| SMILES | CCCCCCCCCCCCCCCCCCCCCCCC(=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]3CC(C)=O)[C@H](O[C@]3(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)C([C@H](O)[C@@H](CO)O[C@]4(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)C([C@H](O)[C@@H](CO)O[C@]5(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)C([C@H](O)[C@H](O)CO)O5)O4)O3)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC |
MNX internals
| InChI (mnx) | InChI=1/C96H170N4O42/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-70(116)100-59(60(111)41-39-37-35-33-31-29-20-18-16-14-12-10-8-2)53-131-89-80(123)79(122)82(68(51-105)133-89)135-90-81(124)87(83(69(52-106)134-90)136-88-58(43-54(3)107)74(117)76(119)65(48-102)132-88)142-96(93(129)130)46-63(114)73(99-57(6)110)86(141-96)78(121)67(50-104)138-95(92(127)128)45-62(113)72(98-56(5)109)85(140-95)77(120)66(49-103)137-94(91(125)126)44-61(112)71(97-55(4)108)84(139-94)75(118)64(115)47-101/h58-69,71-90,101-106,111-115,117-124H,7-53H2,1-6H3,(H,97,108)(H,98,109)(H,99,110)(H,100,116)(H,125,126)(H,127,128)(H,129,130)/t58-,59+,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+,94-,95-,96+/m1/s1 |
 |
| SMILES (mnx) | [CH3:1][CH2:7][CH2:9][CH2:11][CH2:13][CH2:15][CH2:17][CH2:19][CH2:21][CH2:22][CH2:23][CH2:24][CH2:25][CH2:26][CH2:27][CH2:28][CH2:30][CH2:32][CH2:34][CH2:36][CH2:38][CH2:40][CH2:42][C:70](=[N:100][C@@H:59]([CH2:53][O:131][C@H:89]1[C@H:80]([OH:123])[C@@H:79]([OH:122])[C@H:82]([O:135][C@H:90]2[C@H:81]([OH:124])[C@@H:87]([O:142][C@:96]3([C:93](=[O:129])[OH:130])[CH2:46][C@H:63]([OH:114])[C@@H:73]([N:99]=[C:57]([CH3:6])[OH:110])[CH:86]([C@@H:78]([C@@H:67]([CH2:50][OH:104])[O:138][C@:95]4([C:92](=[O:127])[OH:128])[CH2:45][C@H:62]([OH:113])[C@@H:72]([N:98]=[C:56]([CH3:5])[OH:109])[CH:85]([C@@H:77]([C@@H:66]([CH2:49][OH:103])[O:137][C@:94]5([C:91](=[O:125])[OH:126])[CH2:44][C@H:61]([OH:112])[C@@H:71]([N:97]=[C:55]([CH3:4])[OH:108])[CH:84]([C@@H:75]([C@@H:64]([CH2:47][OH:101])[OH:115])[OH:118])[O:139]5)[OH:120])[O:140]4)[OH:121])[O:141]3)[C@@H:83]([O:136][C@H:88]3[C@H:58]([CH2:43][C:54]([CH3:3])=[O:107])[C@@H:74]([OH:117])[C@@H:76]([OH:119])[C@@H:65]([CH2:48][OH:102])[O:132]3)[C@@H:69]([CH2:52][OH:106])[O:134]2)[C@@H:68]([CH2:51][OH:105])[O:133]1)[C@@H:60]([CH2:41][CH2:39][CH2:37][CH2:35][CH2:33][CH2:31][CH2:29][CH2:20][CH2:18][CH2:16][CH2:14][CH2:12][CH2:10][CH2:8][CH3:2])[OH:111])[OH:116] |
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