| Properties | Image |
|---|
| MNX_ID | MNXM162130 |
 |
| reference | keggD:D10434 |
| formula | C86H109N21O26S2 |
| global charge | 0 |
| mol weight | 1917.073 |
| InChIKey | KUZYSQSABONDME-NMMOLUIWSA-N |
| InChI | InChI=1S/C86H109N21O26S2/c1-6-82(129)35-42-36-85(78(127)132-5,64-47(21-26-106(39-42)41-82)46-12-8-9-13-50(46)95-64)49-30-48-57(34-58(49)131-4)105(3)75-84(48)23-27-107-25-11-22-83(7-2,74(84)107)76(125)86(75,130)77(126)103-104-81(128)133-28-29-134-135-40-56(73(123)124)100-70(119)55(33-62(113)114)99-69(118)54(32-61(111)112)98-67(116)51(14-10-24-90-79(87)88)96-68(117)53(31-60(109)110)94-59(108)20-19-52(72(121)122)97-66(115)43-15-17-44(18-16-43)91-37-45-38-92-65-63(93-45)71(120)102-80(89)101-65/h8-9,11-13,15-18,22,30,34,38,42,51-56,74-76,91,95,125,129-130H,6-7,10,14,19-21,23-29,31-33,35-37,39-41H2,1-5H3,(H,94,108)(H,96,117)(H,97,115)(H,98,116)(H,99,118)(H,100,119)(H,103,126)(H,104,128)(H,109,110)(H,111,112)(H,113,114)(H,121,122)(H,123,124)(H4,87,88,90)(H3,89,92,101,102,120)/t42-,51+,52+,53+,54+,55+,56+,74+,75-,76-,82+,83-,84-,85+,86+/m1/s1 |
| SMILES | CC[C@]1(O)C[C@H]2CN(CCC3=C(NC4=C3C=CC=C4)[C@@](C(=O)OC)(C3=CC4=C(C=C3OC)N(C)[C@H]3[C@@](O)(C(=O)NNC(=O)OCCSSC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)CC[C@H](NC(=O)C5=CC=C(NCC6=CN=C7N=C(N)NC(=O)C7=N6)C=C5)C(=O)O)C(=O)O)[C@H](O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1 |
MNX internals
| InChI (mnx) | InChI=1/C86H109N21O26S2/c1-6-82(129)35-42-36-85(78(127)132-5,64-47(21-26-106(39-42)41-82)46-12-8-9-13-50(46)95-64)49-30-48-57(34-58(49)131-4)105(3)75-84(48)23-27-107-25-11-22-83(7-2,74(84)107)76(125)86(75,130)77(126)103-104-81(128)133-28-29-134-135-40-56(73(123)124)100-70(119)55(33-62(113)114)99-69(118)54(32-61(111)112)98-67(116)51(14-10-24-90-79(87)88)96-68(117)53(31-60(109)110)94-59(108)20-19-52(72(121)122)97-66(115)43-15-17-44(18-16-43)91-37-45-38-92-65-63(93-45)71(120)102-80(89)101-65/h8-9,11-13,15-18,22,30,34,38,42,51-56,74-76,91,95,125,129-130H,6-7,10,14,19-21,23-29,31-33,35-37,39-41H2,1-5H3,(H,94,108)(H,96,117)(H,97,115)(H,98,116)(H,99,118)(H,100,119)(H,103,126)(H,104,128)(H,109,110)(H,111,112)(H,113,114)(H,121,122)(H,123,124)(H4,87,88,90)(H3,89,92,101,102,120)/t42-,51+,52+,53+,54+,55+,56+,74+,75-,76-,82+,83-,84-,85+,86+/m1/s1 |
 |
| SMILES (mnx) | [CH3:1][CH2:6][C@:82]1([OH:129])[CH2:35][C@@H:42]2[CH2:36][C@@:85]([C:49]3=[C:58]([O:131][CH3:4])[CH:34]=[C:57]4[C:48](=[CH:30]3)[C@:84]35[CH2:23][CH2:27][N:107]6[CH2:25][CH:11]=[CH:22][C@:83]([CH2:7][CH3:2])([C@@H:74]36)[C@@H:76]([OH:125])[C@@:86]([C:77](=[N:103][N:104]=[C:81]([OH:128])[O:133][CH2:28][CH2:29][S:134][S:135][CH2:40][C@@H:56]([C:73](=[O:123])[OH:124])[N:100]=[C:70]([C@H:55]([CH2:33][C:62](=[O:113])[OH:114])[N:99]=[C:69]([C@H:54]([CH2:32][C:61](=[O:111])[OH:112])[N:98]=[C:67]([C@H:51]([CH2:14][CH2:10][CH2:24][NH:90][C:79](=[NH:87])[NH2:88])[N:96]=[C:68]([C@H:53]([CH2:31][C:60](=[O:109])[OH:110])[N:94]=[C:59]([CH2:20][CH2:19][C@@H:52]([C:72](=[O:121])[OH:122])[NH:97][C:66]([C:43]3=[CH:16][CH:18]=[C:44]([NH:91][CH2:37][C:45]6=[CH:38][N:92]=[C:65]7[C:63](=[N:93]6)[C:71]([OH:120])=[N:102][C:80](=[NH:89])[NH:101]7)[CH:17]=[CH:15]3)=[O:115])[OH:108])[OH:117])[OH:116])[OH:118])[OH:119])[OH:126])([OH:130])[C@@H:75]5[N:105]4[CH3:3])([C:78](=[O:127])[O:132][CH3:5])[C:64]3=[C:47]([CH2:21][CH2:26][N:106]([CH2:39]2)[CH2:41]1)[C:46]1=[CH:12][CH:8]=[CH:9][CH:13]=[C:50]1[NH:95]3 |
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