| Properties | Image |
|---|
| MNX_ID | MNXM104270 |
 |
| reference | keggD:D09400 |
| formula | C84H107ClN18O18 |
| global charge | 0 |
| mol weight | 1692.341 |
| InChIKey | AUTFSFUMNFDPLH-KYMMNHPFSA-N |
| InChI | InChI=1S/C82H103ClN18O16.C2H4O2/c1-45(2)35-60(72(107)92-59(16-9-10-33-87-46(3)4)80(115)101-34-12-17-68(101)79(114)88-47(5)70(84)105)93-74(109)63(38-51-23-30-58(31-24-51)91-81(85)116)95-76(111)64(39-50-21-28-57(29-22-50)90-71(106)66-42-69(104)100-82(117)99-66)97-78(113)67(44-102)98-77(112)65(41-53-13-11-32-86-43-53)96-75(110)62(37-49-19-26-56(83)27-20-49)94-73(108)61(89-48(6)103)40-52-18-25-54-14-7-8-15-55(54)36-52;1-2(3)4/h7-8,11,13-15,18-32,36,43,45-47,59-68,87,102H,9-10,12,16-17,33-35,37-42,44H2,1-6H3,(H2,84,105)(H,88,114)(H,89,103)(H,90,106)(H,92,107)(H,93,109)(H,94,108)(H,95,111)(H,96,110)(H,97,113)(H,98,112)(H3,85,91,116)(H2,99,100,104,117);1H3,(H,3,4)/t47-,59+,60+,61-,62-,63-,64+,65-,66+,67+,68+;/m1./s1 |
| SMILES | CC(=O)N[C@H](CC1=CC2=C(C=CC=C2)C=C1)C(=O)N[C@H](CC1=CC=C(Cl)C=C1)C(=O)N[C@H](CC1=CC=CN=C1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC1=CC=C(NC(=O)[C@@H]2CC(=O)NC(=O)N2)C=C1)C(=O)N[C@H](CC1=CC=C(NC(N)=O)C=C1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O.CC(=O)O |
MNX internals
| InChI (mnx) | InChI=1/C82H103ClN18O16.C2H4O2/c1-45(2)35-60(72(107)92-59(16-9-10-33-87-46(3)4)80(115)101-34-12-17-68(101)79(114)88-47(5)70(84)105)93-74(109)63(38-51-23-30-58(31-24-51)91-81(85)116)95-76(111)64(39-50-21-28-57(29-22-50)90-71(106)66-42-69(104)100-82(117)99-66)97-78(113)67(44-102)98-77(112)65(41-53-13-11-32-86-43-53)96-75(110)62(37-49-19-26-56(83)27-20-49)94-73(108)61(89-48(6)103)40-52-18-25-54-14-7-8-15-55(54)36-52;1-2(3)4/h7-8,11,13-15,18-32,36,43,45-47,59-68,87,102H,9-10,12,16-17,33-35,37-42,44H2,1-6H3,(H2,84,105)(H,88,114)(H,89,103)(H,90,106)(H,92,107)(H,93,109)(H,94,108)(H,95,111)(H,96,110)(H,97,113)(H,98,112)(H3,85,91,116)(H2,99,100,104,117);1H3,(H,3,4)/t47-,59+,60+,61-,62-,63-,64+,65-,66+,67+,68+;/m1./s1 |
 |
| SMILES (mnx) | [CH3:118][C:119](=[O:120])[OH:121].[CH3:1][CH:45]([CH3:2])[CH2:35][C@@H:60]([C:72](=[N:92][C@@H:59]([CH2:16][CH2:9][CH2:10][CH2:33][NH:87][CH:46]([CH3:3])[CH3:4])[C:80]([N:101]1[CH2:34][CH2:12][CH2:17][C@H:68]1[C:79](=[N:88][C@H:47]([CH3:5])[C:70](=[NH:84])[OH:105])[OH:114])=[O:115])[OH:107])[N:93]=[C:74]([C@@H:63]([CH2:38][C:51]1=[CH:24][CH:31]=[C:58]([NH:91][C:81](=[NH:85])[OH:116])[CH:30]=[CH:23]1)[N:95]=[C:76]([C@H:64]([CH2:39][C:50]1=[CH:22][CH:29]=[C:57]([NH:90][C:71]([C@@H:66]2[CH2:42][C:69]([OH:104])=[N:100][C:82]([OH:117])=[N:99]2)=[O:106])[CH:28]=[CH:21]1)[N:97]=[C:78]([C@H:67]([CH2:44][OH:102])[N:98]=[C:77]([C@@H:65]([CH2:41][C:53]1=[CH:43][N:86]=[CH:32][CH:11]=[CH:13]1)[N:96]=[C:75]([C@@H:62]([CH2:37][C:49]1=[CH:20][CH:27]=[C:56]([Cl:83])[CH:26]=[CH:19]1)[N:94]=[C:73]([C@@H:61]([CH2:40][C:52]1=[CH:36][C:55]2=[CH:15][CH:8]=[CH:7][CH:14]=[C:54]2[CH:25]=[CH:18]1)[N:89]=[C:48]([CH3:6])[OH:103])[OH:108])[OH:110])[OH:112])[OH:113])[OH:111])[OH:109] |
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