| Properties | Image |
|---|
| MNX_ID | MNXM1130222 |
 |
| reference | keggD:D11964 |
| formula | C86H117N17O27 |
| global charge | 0 |
| mol weight | 1820.974 |
| InChIKey | DXPHNGAMYPPTBJ-TZMIJSMNSA-N |
| InChI | InChI=1S/C86H117N17O27/c1-11-44(7)71(84(127)100-63(86(129)130)35-50-39-88-54-21-17-16-20-53(50)54)103-85(128)72(45(8)12-2)102-82(125)62(38-69(114)115)98-78(121)57(32-42(3)4)96-80(123)60(36-51-40-87-41-89-51)95-73(116)46(9)91-77(120)58(33-48-18-14-13-15-19-48)97-79(122)59(34-49-22-24-52(104)25-23-49)99-83(126)70(43(5)6)101-74(117)47(10)90-75(118)55(26-29-65(106)107)93-76(119)56(27-30-66(108)109)94-81(124)61(37-68(112)113)92-64(105)28-31-67(110)111/h13-25,39-47,55-63,70-72,88,104H,11-12,26-38H2,1-10H3,(H,87,89)(H,90,118)(H,91,120)(H,92,105)(H,93,119)(H,94,124)(H,95,116)(H,96,123)(H,97,122)(H,98,121)(H,99,126)(H,100,127)(H,101,117)(H,102,125)(H,103,128)(H,106,107)(H,108,109)(H,110,111)(H,112,113)(H,114,115)(H,129,130)/t44-,45-,46-,47-,55-,56-,57-,58-,59-,60-,61-,62-,63-,70-,71-,72-/m0/s1 |
| SMILES | CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](C)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CCC(=O)O)C(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(=O)O)[C@@H](C)CC |
MNX internals
| InChI (mnx) | InChI=1/C86H117N17O27/c1-11-44(7)71(84(127)100-63(86(129)130)35-50-39-88-54-21-17-16-20-53(50)54)103-85(128)72(45(8)12-2)102-82(125)62(38-69(114)115)98-78(121)57(32-42(3)4)96-80(123)60(36-51-40-87-41-89-51)95-73(116)46(9)91-77(120)58(33-48-18-14-13-15-19-48)97-79(122)59(34-49-22-24-52(104)25-23-49)99-83(126)70(43(5)6)101-74(117)47(10)90-75(118)55(26-29-65(106)107)93-76(119)56(27-30-66(108)109)94-81(124)61(37-68(112)113)92-64(105)28-31-67(110)111/h13-25,39-47,55-63,70-72,88,104H,11-12,26-38H2,1-10H3,(H,87,89)(H,90,118)(H,91,120)(H,92,105)(H,93,119)(H,94,124)(H,95,116)(H,96,123)(H,97,122)(H,98,121)(H,99,126)(H,100,127)(H,101,117)(H,102,125)(H,103,128)(H,106,107)(H,108,109)(H,110,111)(H,112,113)(H,114,115)(H,129,130)/t44-,45-,46-,47-,55-,56-,57-,58-,59-,60-,61-,62-,63-,70-,71-,72-/m0/s1 |
 |
| SMILES (mnx) | [CH3:1][CH2:11][C@H:44]([CH3:7])[C@@H:71]([C:84](=[N:100][C@@H:63]([CH2:35][C:50]1=[CH:39][NH:88][C:54]2=[CH:21][CH:17]=[CH:16][CH:20]=[C:53]12)[C:86](=[O:129])[OH:130])[OH:127])[N:103]=[C:85]([C@H:72]([C@@H:45]([CH3:8])[CH2:12][CH3:2])[N:102]=[C:82]([C@H:62]([CH2:38][C:69](=[O:114])[OH:115])[N:98]=[C:78]([C@H:57]([CH2:32][CH:42]([CH3:3])[CH3:4])[N:96]=[C:80]([C@H:60]([CH2:36][C:51]1=[CH:40][N:87]=[CH:41][NH:89]1)[N:95]=[C:73]([C@H:46]([CH3:9])[N:91]=[C:77]([C@H:58]([CH2:33][C:48]1=[CH:18][CH:14]=[CH:13][CH:15]=[CH:19]1)[N:97]=[C:79]([C@H:59]([CH2:34][C:49]1=[CH:23][CH:25]=[C:52]([OH:104])[CH:24]=[CH:22]1)[N:99]=[C:83]([C@H:70]([CH:43]([CH3:5])[CH3:6])[N:101]=[C:74]([C@H:47]([CH3:10])[N:90]=[C:75]([C@H:55]([CH2:26][CH2:29][C:65](=[O:106])[OH:107])[N:93]=[C:76]([C@H:56]([CH2:27][CH2:30][C:66](=[O:108])[OH:109])[N:94]=[C:81]([C@H:61]([CH2:37][C:68](=[O:112])[OH:113])[N:92]=[C:64]([CH2:28][CH2:31][C:67](=[O:110])[OH:111])[OH:105])[OH:124])[OH:119])[OH:118])[OH:117])[OH:126])[OH:122])[OH:120])[OH:116])[OH:123])[OH:121])[OH:125])[OH:128] |
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