| Properties | Image |
|---|
| MNX_ID | MNXM522718 |
 |
| reference | slm:000486174 |
| formula | C96H162N4O39 |
| global charge | -2 |
| mol weight | 1996.341 |
| InChIKey | RPGRKOFGQOKZCF-ZABODZTCSA-L |
| InChI | InChI=1S/C96H164N4O39/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-30-31-32-33-35-37-39-41-43-45-47-70(114)100-60(61(109)46-44-42-40-38-36-34-19-17-15-13-11-9-7-2)55-128-90-80(121)78(119)84(67(53-104)131-90)135-91-81(122)79(120)83(68(54-105)132-91)134-89-73(99-59(5)108)85(77(118)69(133-89)56-129-95(93(124)125)48-62(110)71(97-57(3)106)86(137-95)74(115)64(112)50-101)136-92-82(123)88(76(117)66(52-103)130-92)139-96(94(126)127)49-63(111)72(98-58(4)107)87(138-96)75(116)65(113)51-102/h14,16,20-21,23-24,26-27,44,46,60-69,71-92,101-105,109-113,115-123H,6-13,15,17-19,22,25,28-43,45,47-56H2,1-5H3,(H,97,106)(H,98,107)(H,99,108)(H,100,114)(H,124,125)(H,126,127)/p-2/b16-14-,21-20-,24-23-,27-26-,46-44+/t60-,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-,92-,95+,96-/m0/s1 |
| SMILES | CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCC(=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@]4(C(=O)[O-])C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O4)[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@H]2O)[C@H](O)[C@H]1O)[C@H](O)/C=C/CCCCCCCCCCCCC |
MNX internals
| InChI (mnx) | InChI=1/C96H164N4O39/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-30-31-32-33-35-37-39-41-43-45-47-70(114)100-60(61(109)46-44-42-40-38-36-34-19-17-15-13-11-9-7-2)55-128-90-80(121)78(119)84(67(53-104)131-90)135-91-81(122)79(120)83(68(54-105)132-91)134-89-73(99-59(5)108)85(77(118)69(133-89)56-129-95(93(124)125)48-62(110)71(97-57(3)106)86(137-95)74(115)64(112)50-101)136-92-82(123)88(76(117)66(52-103)130-92)139-96(94(126)127)49-63(111)72(98-58(4)107)87(138-96)75(116)65(113)51-102/h14,16,20-21,23-24,26-27,44,46,60-69,71-92,101-105,109-113,115-123H,6-13,15,17-19,22,25,28-43,45,47-56H2,1-5H3,(H,97,106)(H,98,107)(H,99,108)(H,100,114)(H,124,125)(H,126,127)/b16-14-,21-20-,24-23-,27-26-,46-44+/t60-,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-,92-,95+,96-/m0/s1 |
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| SMILES (mnx) | [CH3:1][CH2:6][CH2:8][CH2:10][CH2:12]/[CH:14]=[CH:16]\[CH2:18]/[CH:20]=[CH:21]\[CH2:22]/[CH:23]=[CH:24]\[CH2:25]/[CH:26]=[CH:27]\[CH2:28][CH2:29][CH2:30][CH2:31][CH2:32][CH2:33][CH2:35][CH2:37][CH2:39][CH2:41][CH2:43][CH2:45][CH2:47][C:70](=[N:100][C@@H:60]([CH2:55][O:128][C@H:90]1[C@H:80]([OH:121])[C@@H:78]([OH:119])[C@H:84]([O:135][C@H:91]2[C@H:81]([OH:122])[C@@H:79]([OH:120])[C@@H:83]([O:134][C@H:89]3[C@H:73]([N:99]=[C:59]([CH3:5])[OH:108])[C@@H:85]([O:136][C@H:92]4[C@H:82]([OH:123])[C@@H:88]([O:139][C@:96]5([C:94](=[O:126])[OH:127])[CH2:49][C@H:63]([OH:111])[C@@H:72]([N:98]=[C:58]([CH3:4])[OH:107])[C@H:87]([C@@H:75]([C@@H:65]([CH2:51][OH:102])[OH:113])[OH:116])[O:138]5)[C@@H:76]([OH:117])[C@@H:66]([CH2:52][OH:103])[O:130]4)[C@@H:77]([OH:118])[C@@H:69]([CH2:56][O:129][C@:95]4([C:93](=[O:124])[OH:125])[CH2:48][C@H:62]([OH:110])[C@@H:71]([N:97]=[C:57]([CH3:3])[OH:106])[C@H:86]([C@@H:74]([C@@H:64]([CH2:50][OH:101])[OH:112])[OH:115])[O:137]4)[O:133]3)[C@@H:68]([CH2:54][OH:105])[O:132]2)[C@@H:67]([CH2:53][OH:104])[O:131]1)[C@@H:61](/[CH:46]=[CH:44]/[CH2:42][CH2:40][CH2:38][CH2:36][CH2:34][CH2:19][CH2:17][CH2:15][CH2:13][CH2:11][CH2:9][CH2:7][CH3:2])[OH:109])[OH:114] |
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