| Properties | Image |
|---|
| MNX_ID | MNXM17495 |
 |
| reference | sabiorkM:27895 |
| formula | C109H159N25O32S5 |
| global charge | 0 |
| mol weight | 2491.949 |
| InChIKey | ZUBDGKVDJUIMQQ-ZTNLKOGPSA-N |
| InChI | InChI=1S/C109H159N25O32S5/c1-12-56(9)87(107(163)125-76(109(165)166)39-60-43-113-65-24-18-17-23-63(60)65)134-108(164)88(57(10)13-2)133-99(155)75(42-85(143)144)123-94(150)70(36-54(5)6)118-97(153)73(40-61-44-112-52-114-61)121-103(159)80-49-169-168-48-64(111)89(145)126-77(45-135)102(158)131-81-50-170-171-51-82(105(161)132-86(55(7)8)106(162)124-72(38-59-26-28-62(138)29-27-59)95(151)120-71(96(152)130-80)37-58-21-15-14-16-22-58)129-91(147)67(30-31-83(139)140)116-90(146)66(25-19-20-33-110)115-98(154)74(41-84(141)142)122-92(148)68(32-34-167-11)117-93(149)69(35-53(3)4)119-100(156)78(46-136)127-101(157)79(47-137)128-104(81)160/h14-18,21-24,26-29,43-44,52-57,64,66-82,86-88,113,135-138H,12-13,19-20,25,30-42,45-51,110-111H2,1-11H3,(H,112,114)(H,115,154)(H,116,146)(H,117,149)(H,118,153)(H,119,156)(H,120,151)(H,121,159)(H,122,148)(H,123,150)(H,124,162)(H,125,163)(H,126,145)(H,127,157)(H,128,160)(H,129,147)(H,130,152)(H,131,158)(H,132,161)(H,133,155)(H,134,164)(H,139,140)(H,141,142)(H,143,144)(H,165,166)/t56-,57-,64-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,86-,87-,88-/m0/s1 |
| SMILES | CC[C@H](C)[C@H](N=C(O)[C@H](CC(=O)O)N=C(O)[C@H](CC(C)C)N=C(O)[C@H](CC1=CN=CN1)N=C(O)[C@@H]1CSSC[C@H](N)C(O)=N[C@@H](CO)C(O)=N[C@H]2CSSC[C@H](N=C(O)[C@H](CCC(=O)O)N=C(O)[C@H](CCCCN)N=C(O)[C@H](CC(=O)O)N=C(O)[C@H](CCSC)N=C(O)[C@H](CC(C)C)N=C(O)[C@H](CO)N=C(O)[C@H](CO)N=C2O)C(O)=N[C@@H](C(C)C)C(O)=N[C@@H](CC2=CC=C(O)C=C2)C(O)=N[C@@H](CC2=CC=CC=C2)C(O)=N1)C(O)=N[C@H](C(O)=N[C@@H](CC1=CNC2=CC=CC=C12)C(=O)O)[C@@H](C)CC |
MNX internals
| InChI (mnx) | InChI=1/C109H159N25O32S5/c1-12-56(9)87(107(163)125-76(109(165)166)39-60-43-113-65-24-18-17-23-63(60)65)134-108(164)88(57(10)13-2)133-99(155)75(42-85(143)144)123-94(150)70(36-54(5)6)118-97(153)73(40-61-44-112-52-114-61)121-103(159)80-49-169-168-48-64(111)89(145)126-77(45-135)102(158)131-81-50-170-171-51-82(105(161)132-86(55(7)8)106(162)124-72(38-59-26-28-62(138)29-27-59)95(151)120-71(96(152)130-80)37-58-21-15-14-16-22-58)129-91(147)67(30-31-83(139)140)116-90(146)66(25-19-20-33-110)115-98(154)74(41-84(141)142)122-92(148)68(32-34-167-11)117-93(149)69(35-53(3)4)119-100(156)78(46-136)127-101(157)79(47-137)128-104(81)160/h14-18,21-24,26-29,43-44,52-57,64,66-82,86-88,113,135-138H,12-13,19-20,25,30-42,45-51,110-111H2,1-11H3,(H,112,114)(H,115,154)(H,116,146)(H,117,149)(H,118,153)(H,119,156)(H,120,151)(H,121,159)(H,122,148)(H,123,150)(H,124,162)(H,125,163)(H,126,145)(H,127,157)(H,128,160)(H,129,147)(H,130,152)(H,131,158)(H,132,161)(H,133,155)(H,134,164)(H,139,140)(H,141,142)(H,143,144)(H,165,166)/t56-,57-,64-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,86-,87-,88-/m0/s1 |
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| SMILES (mnx) | [CH3:1][CH2:12][C@H:56]([CH3:9])[C@@H:87]([C:107](=[N:125][C@@H:76]([CH2:39][C:60]1=[CH:43][NH:113][C:65]2=[CH:24][CH:18]=[CH:17][CH:23]=[C:63]12)[C:109](=[O:165])[OH:166])[OH:163])[N:134]=[C:108]([C@H:88]([C@@H:57]([CH3:10])[CH2:13][CH3:2])[N:133]=[C:99]([C@H:75]([CH2:42][C:85](=[O:143])[OH:144])[N:123]=[C:94]([C@H:70]([CH2:36][CH:54]([CH3:5])[CH3:6])[N:118]=[C:97]([C@H:73]([CH2:40][C:61]1=[CH:44][N:112]=[CH:52][NH:114]1)[N:121]=[C:103]([C@@H:80]1[CH2:49][S:169][S:168][CH2:48][C@H:64]([NH2:111])[C:89]([OH:145])=[N:126][C@@H:77]([CH2:45][OH:135])[C:102]([OH:158])=[N:131][C@H:81]2[CH2:50][S:170][S:171][CH2:51][C@@H:82]([C:105]([OH:161])=[N:132][C@@H:86]([CH:55]([CH3:7])[CH3:8])[C:106]([OH:162])=[N:124][C@@H:72]([CH2:38][C:59]3=[CH:27][CH:29]=[C:62]([OH:138])[CH:28]=[CH:26]3)[C:95]([OH:151])=[N:120][C@@H:71]([CH2:37][C:58]3=[CH:21][CH:15]=[CH:14][CH:16]=[CH:22]3)[C:96]([OH:152])=[N:130]1)[N:129]=[C:91]([OH:147])[C@H:67]([CH2:30][CH2:31][C:83](=[O:139])[OH:140])[N:116]=[C:90]([OH:146])[C@H:66]([CH2:25][CH2:19][CH2:20][CH2:33][NH2:110])[N:115]=[C:98]([OH:154])[C@H:74]([CH2:41][C:84](=[O:141])[OH:142])[N:122]=[C:92]([OH:148])[C@H:68]([CH2:32][CH2:34][S:167][CH3:11])[N:117]=[C:93]([OH:149])[C@H:69]([CH2:35][CH:53]([CH3:3])[CH3:4])[N:119]=[C:100]([OH:156])[C@H:78]([CH2:46][OH:136])[N:127]=[C:101]([OH:157])[C@H:79]([CH2:47][OH:137])[N:128]=[C:104]2[OH:160])[OH:159])[OH:153])[OH:150])[OH:155])[OH:164] |
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