Showing metabocard for Lacticin 481 (MMDBc0015469)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-05-15 06:17:44 UTC
Update Date2022-08-31 06:39:25 UTC
Metabolite IDMMDBc0015469
Metabolite Identification
Common NameLacticin 481
Description2-({[(8E)-11,17-dibenzyl-45-(butan-2-yl)-53-(2-carboxyethyl)-42-({2-[(2-{[2-({2-[(2-{[2-({2-[(2,6-diamino-1-hydroxyhexylidene)amino]-1-hydroxyethylidene}amino)-1-hydroxyethylidene]amino}-1,3-dihydroxypropylidene)amino]-1-hydroxyethylidene}amino)-1-hydroxy-3-methylbutylidene]amino}-1-hydroxy-3-methylpentylidene)amino]-1-hydroxy-3-(1H-imidazol-5-yl)propylidene}amino)-8-ethylidene-7,10,13,16,19,22,25,28,31,34,37,43,46,48,51,54,61-heptadecahydroxy-20-[2-(C-hydroxycarbonimidoyl)ethyl]-29,35-bis[(C-hydroxycarbonimidoyl)methyl]-50-[(1H-imidazol-5-yl)methyl]-23-[(1H-indol-3-yl)methyl]-41-methyl-32-[2-(methylsulfanyl)ethyl]-14-(propan-2-yl)-3,40,57-trithia-6,9,12,15,18,21,24,27,30,33,36,44,47,49,52,55,60-heptadecaazatricyclo[36.9.8.6⁵,²⁶]henhexaconta-6,9,12,15,18,21,24,27,30,33,36,43,46,48,51,54,60-heptadecaen-59-yl](hydroxy)methylidene}amino)-3-hydroxypropanoic acid belongs to the class of organic compounds known as cyclic peptides. Cyclic peptides are compounds containing a cyclic moiety bearing a peptide backbone. Based on a literature review very few articles have been published on 2-({[(8E)-11,17-dibenzyl-45-(butan-2-yl)-53-(2-carboxyethyl)-42-({2-[(2-{[2-({2-[(2-{[2-({2-[(2,6-diamino-1-hydroxyhexylidene)amino]-1-hydroxyethylidene}amino)-1-hydroxyethylidene]amino}-1,3-dihydroxypropylidene)amino]-1-hydroxyethylidene}amino)-1-hydroxy-3-methylbutylidene]amino}-1-hydroxy-3-methylpentylidene)amino]-1-hydroxy-3-(1H-imidazol-5-yl)propylidene}amino)-8-ethylidene-7,10,13,16,19,22,25,28,31,34,37,43,46,48,51,54,61-heptadecahydroxy-20-[2-(C-hydroxycarbonimidoyl)ethyl]-29,35-bis[(C-hydroxycarbonimidoyl)methyl]-50-[(1H-imidazol-5-yl)methyl]-23-[(1H-indol-3-yl)methyl]-41-methyl-32-[2-(methylsulfanyl)ethyl]-14-(propan-2-yl)-3,40,57-trithia-6,9,12,15,18,21,24,27,30,33,36,44,47,49,52,55,60-heptadecaazatricyclo[36.9.8.6⁵,²⁶]henhexaconta-6,9,12,15,18,21,24,27,30,33,36,43,46,48,51,54,60-heptadecaen-59-yl](hydroxy)methylidene}amino)-3-hydroxypropanoic acid.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007f121801d278>


  Mrv1652305152108182D          

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M  END
Download

3D MOL for #<Metabolite:0x00007f121801d278>

Download
3D SDF for #<Metabolite:0x00007f121801d278>

  Mrv1652305152108182D          

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> <DATABASE_ID>
MMDBc0015469

> <DATABASE_NAME>
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[H]C(C)=C1N=C(O)C(CC2=CC=CC=C2)N=C(O)C(N=C(O)C(CC2=CC=CC=C2)N=C(O)C(CCC(O)=N)N=C(O)C(CC2=CNC3=CC=CC=C23)N=C(O)C2CSCC(N=C(O)C(CSCC3N=C(O)C(N=C(O)C(N=C(O)C(CC4=CN=CN4)N=C(O)C(N=C(O)C(N=C(O)CN=C(O)C(CO)N=C(O)CN=C(O)CN=C(O)C(N)CCCCN)C(C)C)C(C)CC)C(C)SCC(N=C(O)C(CCC(O)=O)N=C(O)C(CC4=CN=CN4)N=C3O)C(O)=NC(CC(O)=N)C(O)=NC(CCSC)C(O)=NC(CC(O)=N)C(O)=N2)C(C)CC)N=C1O)C(O)=NC(CO)C(O)=O)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C127H182N36O35S4/c1-12-63(8)101(161-123(193)99(61(4)5)159-97(171)51-138-105(175)85(52-164)141-96(170)50-136-95(169)49-137-104(174)72(129)30-23-24-37-128)124(194)152-82(43-70-48-134-60-140-70)116(186)163-103-65(10)202-58-91-121(191)150-83(44-93(131)167)113(183)145-77(36-38-199-11)109(179)149-84(45-94(132)168)114(184)155-87-54-200-55-88(119(189)153-86(53-165)127(197)198)156-120(190)89(56-201-57-90(158-125(195)102(64(9)13-2)162-126(103)196)118(188)148-81(42-69-47-133-59-139-69)112(182)144-76(108(178)157-91)33-35-98(172)173)154-106(176)73(14-3)142-110(180)78(39-66-25-17-15-18-26-66)151-122(192)100(62(6)7)160-115(185)79(40-67-27-19-16-20-28-67)146-107(177)75(32-34-92(130)166)143-111(181)80(147-117(87)187)41-68-46-135-74-31-22-21-29-71(68)74/h14-22,25-29,31,46-48,59-65,72,75-91,99-103,135,164-165H,12-13,23-24,30,32-45,49-58,128-129H2,1-11H3,(H2,130,166)(H2,131,167)(H2,132,168)(H,133,139)(H,134,140)(H,136,169)(H,137,174)(H,138,175)(H,141,170)(H,142,180)(H,143,181)(H,144,182)(H,145,183)(H,146,177)(H,147,187)(H,148,188)(H,149,179)(H,150,191)(H,151,192)(H,152,194)(H,153,189)(H,154,176)(H,155,184)(H,156,190)(H,157,178)(H,158,195)(H,159,171)(H,160,185)(H,161,193)(H,162,196)(H,163,186)(H,172,173)(H,197,198)/b73-14+

> <INCHI_KEY>
VIEVUPYQRUJFFA-YDERHARQSA-N

> <FORMULA>
C127H182N36O35S4

> <MOLECULAR_WEIGHT>
2901.31

> <EXACT_MASS>
2899.2451164

> <JCHEM_ACCEPTOR_COUNT>
68

> <JCHEM_ATOM_COUNT>
384

> <JCHEM_AVERAGE_POLARIZABILITY>
296.4616102663086

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
41

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-({[(8Z)-11,17-dibenzyl-45-(butan-2-yl)-53-(2-carboxyethyl)-42-({2-[(2-{[2-({2-[(2-{[2-({2-[(2,6-diamino-1-hydroxyhexylidene)amino]-1-hydroxyethylidene}amino)-1-hydroxyethylidene]amino}-1,3-dihydroxypropylidene)amino]-1-hydroxyethylidene}amino)-1-hydroxy-3-methylbutylidene]amino}-1-hydroxy-3-methylpentylidene)amino]-1-hydroxy-3-(1H-imidazol-5-yl)propylidene}amino)-8-ethylidene-7,10,13,16,19,22,25,28,31,34,37,43,46,48,51,54,61-heptadecahydroxy-20-[2-(C-hydroxycarbonimidoyl)ethyl]-29,35-bis[(C-hydroxycarbonimidoyl)methyl]-50-[(1H-imidazol-5-yl)methyl]-23-[(1H-indol-3-yl)methyl]-41-methyl-32-[2-(methylsulfanyl)ethyl]-14-(propan-2-yl)-3,40,57-trithia-6,9,12,15,18,21,24,27,30,33,36,44,47,49,52,55,60-heptadecaazatricyclo[36.9.8.6^{5,26}]henhexaconta-6,9,12,15,18,21,24,27,30,33,36,43,46,48,51,54,60-heptadecaen-59-yl](hydroxy)methylidene}amino)-3-hydroxypropanoic acid

> <ALOGPS_LOGP>
0.96

> <JCHEM_LOGP>
9.189982083333328

> <ALOGPS_LOGS>
-4.42

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-6

> <JCHEM_PKA>
2.8297427013162073

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.4558179490433196

> <JCHEM_POLAR_SURFACE_AREA>
1219.8300000000008

> <JCHEM_REFRACTIVITY>
773.052000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
54

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.11e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-({[(8Z)-11,17-dibenzyl-53-(2-carboxyethyl)-42-({2-[(2-{[2-({2-[(2-{[2-({2-[(2,6-diamino-1-hydroxyhexylidene)amino]-1-hydroxyethylidene}amino)-1-hydroxyethylidene]amino}-1,3-dihydroxypropylidene)amino]-1-hydroxyethylidene}amino)-1-hydroxy-3-methylbutylidene]amino}-1-hydroxy-3-methylpentylidene)amino]-1-hydroxy-3-(3H-imidazol-4-yl)propylidene}amino)-8-ethylidene-7,10,13,16,19,22,25,28,31,34,37,43,46,48,51,54,61-heptadecahydroxy-20-[2-(C-hydroxycarbonimidoyl)ethyl]-29,35-bis(C-hydroxycarbonimidoylmethyl)-50-(3H-imidazol-4-ylmethyl)-23-(1H-indol-3-ylmethyl)-14-isopropyl-41-methyl-32-[2-(methylsulfanyl)ethyl]-45-(sec-butyl)-3,40,57-trithia-6,9,12,15,18,21,24,27,30,33,36,44,47,49,52,55,60-heptadecaazatricyclo[36.9.8.6^{5,26}]henhexaconta-6,9,12,15,18,21,24,27,30,33,36,43,46,48,51,54,60-heptadecaen-59-yl](hydroxy)methylidene}amino)-3-hydroxypropanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for #<Metabolite:0x00007f121801d278>
Download
PDB for #<Metabolite:0x00007f121801d278>
HEADER    PROTEIN                                 15-MAY-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-MAY-21         0                                  
HETATM    1  C   UNK     0      -3.338  10.703   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.584   9.557   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      15.012   5.377   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.463  14.802   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.672  12.255   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      15.217  -8.704   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      16.194  -6.719   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.729   7.832   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.100   8.190   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.139  -0.575   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.694 -10.045   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.894   9.946   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.306   7.874   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.606   4.242   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      19.092  -4.689   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.686  -9.413   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      19.116  -2.938   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      17.675  -5.182   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.432 -10.761   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.480  -8.094   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.369  -3.277   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.212  -4.809   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -5.209  33.264   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -6.679  33.723   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      18.033  -2.058   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      16.379  -4.350   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.971 -10.789   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.020  -8.122   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.121  -2.374   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -4.871  31.761   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.806  -5.438   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.058  -6.210   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      15.816  -7.659   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.476  -7.668   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      16.812  -9.238   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.655  -5.076   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -7.017  35.225   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       5.289  -7.018   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      15.121  -2.380   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       8.369  -9.432   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       0.069  -0.647   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      19.200  -1.874   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       5.682   4.711   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      10.236  -5.892   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       1.911  -1.858   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       0.768  -3.740   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      20.787   0.561   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       8.924   5.319   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -3.858  27.254   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -0.580  24.834   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       2.241  18.365   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -2.169  19.741   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       8.568  12.488   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       1.774   4.866   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       4.483   6.167   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       9.844   0.565   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      12.726   0.435   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       9.850  -2.108   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      19.016   2.314   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       8.330   7.739   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       3.332  13.757   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      14.446  -6.951   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      -0.555   8.996   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      11.017   6.520   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0       7.446   0.105   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      16.452  -2.812   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0       6.766  -9.469   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      -0.308  -2.381   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      19.418  -0.145   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0       7.388   5.432   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      -1.716  -3.004   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      -3.401  31.303   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      13.204   2.198   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      -1.558  -4.536   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0       4.723  -4.696   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0      15.472  -5.668   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0       5.273  -3.408   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0      14.248  -1.310   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0       8.597  -7.530   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0       1.921  -0.915   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0      17.415  -1.906   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0       3.897   5.268   0.000  0.00  0.00           C+0
HETATM   83  C   UNK     0       9.513  -3.769   0.000  0.00  0.00           C+0
HETATM   84  C   UNK     0       3.122  -0.324   0.000  0.00  0.00           C+0
HETATM   85  C   UNK     0      -1.037  20.785   0.000  0.00  0.00           C+0
HETATM   86  C   UNK     0       7.124  11.566   0.000  0.00  0.00           C+0
HETATM   87  C   UNK     0       1.378   3.331   0.000  0.00  0.00           C+0
HETATM   88  C   UNK     0       5.987   5.670   0.000  0.00  0.00           C+0
HETATM   89  C   UNK     0       8.944   1.860   0.000  0.00  0.00           C+0
HETATM   90  C   UNK     0      14.017   1.477   0.000  0.00  0.00           C+0
HETATM   91  C   UNK     0      10.801  -3.511   0.000  0.00  0.00           C+0
HETATM   92  C   UNK     0      -0.098  -8.637   0.000  0.00  0.00           C+0
HETATM   93  C   UNK     0      11.035  -7.944   0.000  0.00  0.00           C+0
HETATM   94  C   UNK     0       1.526  -3.799   0.000  0.00  0.00           C+0
HETATM   95  C   UNK     0      -2.388  26.795   0.000  0.00  0.00           C+0
HETATM   96  C   UNK     0      -0.243  23.331   0.000  0.00  0.00           C+0
HETATM   97  C   UNK     0       2.578  16.862   0.000  0.00  0.00           C+0
HETATM   98  C   UNK     0      17.212 -10.929   0.000  0.00  0.00           C+0
HETATM   99  C   UNK     0       1.803  14.233   0.000  0.00  0.00           C+0
HETATM  100  C   UNK     0      12.730  -5.795   0.000  0.00  0.00           C+0
HETATM  101  C   UNK     0       0.996   9.527   0.000  0.00  0.00           C+0
HETATM  102  C   UNK     0      10.499   4.677   0.000  0.00  0.00           C+0
HETATM  103  C   UNK     0       6.917   1.636   0.000  0.00  0.00           C+0
HETATM  104  C   UNK     0      -3.064  29.800   0.000  0.00  0.00           C+0
HETATM  105  C   UNK     0       0.433  20.326   0.000  0.00  0.00           C+0
HETATM  106  C   UNK     0      11.686   2.254   0.000  0.00  0.00           C+0
HETATM  107  C   UNK     0       5.762  -5.971   0.000  0.00  0.00           C+0
HETATM  108  C   UNK     0      13.930  -5.195   0.000  0.00  0.00           C+0
HETATM  109  C   UNK     0       3.463  -3.318   0.000  0.00  0.00           C+0
HETATM  110  C   UNK     0      14.568   0.238   0.000  0.00  0.00           C+0
HETATM  111  C   UNK     0       2.596  -2.409   0.000  0.00  0.00           C+0
HETATM  112  C   UNK     0      17.450  -3.493   0.000  0.00  0.00           C+0
HETATM  113  C   UNK     0       7.962  -3.836   0.000  0.00  0.00           C+0
HETATM  114  C   UNK     0       1.554   0.461   0.000  0.00  0.00           C+0
HETATM  115  C   UNK     0      10.204  -7.672   0.000  0.00  0.00           C+0
HETATM  116  C   UNK     0       3.933   3.464   0.000  0.00  0.00           C+0
HETATM  117  C   UNK     0       1.040   1.781   0.000  0.00  0.00           C+0
HETATM  118  C   UNK     0      15.721   0.835   0.000  0.00  0.00           C+0
HETATM  119  C   UNK     0       6.864   7.906   0.000  0.00  0.00           C+0
HETATM  120  C   UNK     0       8.361   3.345   0.000  0.00  0.00           C+0
HETATM  121  C   UNK     0       9.598  -4.891   0.000  0.00  0.00           C+0
HETATM  122  C   UNK     0      13.525  -4.184   0.000  0.00  0.00           C+0
HETATM  123  C   UNK     0       0.931  12.841   0.000  0.00  0.00           C+0
HETATM  124  C   UNK     0       2.490   8.711   0.000  0.00  0.00           C+0
HETATM  125  C   UNK     0      12.148   4.303   0.000  0.00  0.00           C+0
HETATM  126  C   UNK     0       7.317   3.252   0.000  0.00  0.00           C+0
HETATM  127  C   UNK     0       6.609  13.215   0.000  0.00  0.00           C+0
HETATM  128  N   UNK     0      -8.487  35.684   0.000  0.00  0.00           N+0
HETATM  129  N   UNK     0      -2.269  32.346   0.000  0.00  0.00           N+0
HETATM  130  N   UNK     0      -1.651  -8.483   0.000  0.00  0.00           N+0
HETATM  131  N   UNK     0       9.770  -9.165   0.000  0.00  0.00           N+0
HETATM  132  N   UNK     0       2.887  -4.249   0.000  0.00  0.00           N+0
HETATM  133  N   UNK     0      20.538   2.081   0.000  0.00  0.00           N+0
HETATM  134  N   UNK     0       9.506   6.745   0.000  0.00  0.00           N+0
HETATM  135  N   UNK     0      -0.053  -4.860   0.000  0.00  0.00           N+0
HETATM  136  N   UNK     0      -2.050  25.293   0.000  0.00  0.00           N+0
HETATM  137  N   UNK     0      -4.196  28.756   0.000  0.00  0.00           N+0
HETATM  138  N   UNK     0       0.771  18.824   0.000  0.00  0.00           N+0
HETATM  139  N   UNK     0      18.324   0.938   0.000  0.00  0.00           N+0
HETATM  140  N   UNK     0       7.021   6.927   0.000  0.00  0.00           N+0
HETATM  141  N   UNK     0      -1.375  22.288   0.000  0.00  0.00           N+0
HETATM  142  N   UNK     0      14.892   1.971   0.000  0.00  0.00           N+0
HETATM  143  N   UNK     0       4.249  -2.991   0.000  0.00  0.00           N+0
HETATM  144  N   UNK     0      16.912  -4.986   0.000  0.00  0.00           N+0
HETATM  145  N   UNK     0       6.733  -2.923   0.000  0.00  0.00           N+0
HETATM  146  N   UNK     0       7.084  -6.928   0.000  0.00  0.00           N+0
HETATM  147  N   UNK     0       2.456   0.766   0.000  0.00  0.00           N+0
HETATM  148  N   UNK     0      16.827  -0.402   0.000  0.00  0.00           N+0
HETATM  149  N   UNK     0       3.790  -1.783   0.000  0.00  0.00           N+0
HETATM  150  N   UNK     0      10.906  -4.745   0.000  0.00  0.00           N+0
HETATM  151  N   UNK     0      14.332  -2.846   0.000  0.00  0.00           N+0
HETATM  152  N   UNK     0       3.018   6.983   0.000  0.00  0.00           N+0
HETATM  153  N   UNK     0       6.653   9.811   0.000  0.00  0.00           N+0
HETATM  154  N   UNK     0      10.245   2.607   0.000  0.00  0.00           N+0
HETATM  155  N   UNK     0       2.271   2.047   0.000  0.00  0.00           N+0
HETATM  156  N   UNK     0       7.245   4.672   0.000  0.00  0.00           N+0
HETATM  157  N   UNK     0      12.356  -4.254   0.000  0.00  0.00           N+0
HETATM  158  N   UNK     0      13.527   3.292   0.000  0.00  0.00           N+0
HETATM  159  N   UNK     0       1.446  15.819   0.000  0.00  0.00           N+0
HETATM  160  N   UNK     0      11.511  -7.157   0.000  0.00  0.00           N+0
HETATM  161  N   UNK     0       1.160  11.190   0.000  0.00  0.00           N+0
HETATM  162  N   UNK     0       8.805   4.412   0.000  0.00  0.00           N+0
HETATM  163  N   UNK     0       5.251   2.243   0.000  0.00  0.00           N+0
HETATM  164  O   UNK     0      -3.640  20.200   0.000  0.00  0.00           O+0
HETATM  165  O   UNK     0       9.298  13.976   0.000  0.00  0.00           O+0
HETATM  166  O   UNK     0      -1.083 -10.045   0.000  0.00  0.00           O+0
HETATM  167  O   UNK     0      12.650  -8.937   0.000  0.00  0.00           O+0
HETATM  168  O   UNK     0       0.692  -5.474   0.000  0.00  0.00           O+0
HETATM  169  O   UNK     0      -1.256  27.839   0.000  0.00  0.00           O+0
HETATM  170  O   UNK     0       1.228  22.872   0.000  0.00  0.00           O+0
HETATM  171  O   UNK     0       4.049  16.404   0.000  0.00  0.00           O+0
HETATM  172  O   UNK     0      18.679 -11.710   0.000  0.00  0.00           O+0
HETATM  173  O   UNK     0      16.461 -12.414   0.000  0.00  0.00           O+0
HETATM  174  O   UNK     0      -1.593  29.341   0.000  0.00  0.00           O+0
HETATM  175  O   UNK     0       1.565  21.370   0.000  0.00  0.00           O+0
HETATM  176  O   UNK     0      11.364   0.795   0.000  0.00  0.00           O+0
HETATM  177  O   UNK     0       4.193  -7.012   0.000  0.00  0.00           O+0
HETATM  178  O   UNK     0      13.322  -6.796   0.000  0.00  0.00           O+0
HETATM  179  O   UNK     0       2.942  -5.146   0.000  0.00  0.00           O+0
HETATM  180  O   UNK     0      15.866  -0.426   0.000  0.00  0.00           O+0
HETATM  181  O   UNK     0       0.932  -2.697   0.000  0.00  0.00           O+0
HETATM  182  O   UNK     0      19.355  -3.849   0.000  0.00  0.00           O+0
HETATM  183  O   UNK     0       8.738  -5.352   0.000  0.00  0.00           O+0
HETATM  184  O   UNK     0      -0.154   0.873   0.000  0.00  0.00           O+0
HETATM  185  O   UNK     0      10.715  -9.554   0.000  0.00  0.00           O+0
HETATM  186  O   UNK     0       2.370   3.863   0.000  0.00  0.00           O+0
HETATM  187  O   UNK     0      -0.480   2.615   0.000  0.00  0.00           O+0
HETATM  188  O   UNK     0      16.687   2.377   0.000  0.00  0.00           O+0
HETATM  189  O   UNK     0       8.655   8.736   0.000  0.00  0.00           O+0
HETATM  190  O   UNK     0       9.413   2.615   0.000  0.00  0.00           O+0
HETATM  191  O   UNK     0       7.928  -4.802   0.000  0.00  0.00           O+0
HETATM  192  O   UNK     0      12.192  -3.242   0.000  0.00  0.00           O+0
HETATM  193  O   UNK     0      -0.455  13.685   0.000  0.00  0.00           O+0
HETATM  194  O   UNK     0       3.368  10.100   0.000  0.00  0.00           O+0
HETATM  195  O   UNK     0      13.442   5.646   0.000  0.00  0.00           O+0
HETATM  196  O   UNK     0       5.607   3.588   0.000  0.00  0.00           O+0
HETATM  197  O   UNK     0       5.404  14.340   0.000  0.00  0.00           O+0
HETATM  198  O   UNK     0       7.089  14.813   0.000  0.00  0.00           O+0
HETATM  199  S   UNK     0       5.376  -8.769   0.000  0.00  0.00           S+0
HETATM  200  S   UNK     0       2.923   5.938   0.000  0.00  0.00           S+0
HETATM  201  S   UNK     0      11.250  -0.103   0.000  0.00  0.00           S+0
HETATM  202  S   UNK     0       8.530  -1.114   0.000  0.00  0.00           S+0
HETATM  203  H   UNK     0      14.967   3.521   0.000  0.00  0.00           H+0
CONECT    1   12                                                            
CONECT    2   13                                                            
CONECT    3   14                                                            
CONECT    4   61                                                            
CONECT    5   61                                                            
CONECT    6   62                                                            
CONECT    7   62                                                            
CONECT    8   63                                                            
CONECT    9   64                                                            
CONECT   10   65                                                            
CONECT   11  199                                                            
CONECT   12    1   63                                                       
CONECT   13    2   64                                                       
CONECT   14    3   73  203                                                  
CONECT   15   17   18                                                       
CONECT   16   19   20                                                       
CONECT   17   15   25                                                       
CONECT   18   15   26                                                       
CONECT   19   16   27                                                       
CONECT   20   16   28                                                       
CONECT   21   22   29                                                       
CONECT   22   21   31                                                       
CONECT   23   24   30                                                       
CONECT   24   23   37                                                       
CONECT   25   17   66                                                       
CONECT   26   18   66                                                       
CONECT   27   19   67                                                       
CONECT   28   20   67                                                       
CONECT   29   21   71                                                       
CONECT   30   23   72                                                       
CONECT   31   22   74                                                       
CONECT   32   34   75                                                       
CONECT   33   35   76                                                       
CONECT   34   32   92                                                       
CONECT   35   33   98                                                       
CONECT   36   38   77                                                       
CONECT   37   24  128                                                       
CONECT   38   36  199                                                       
CONECT   39   66   78                                                       
CONECT   40   67   79                                                       
CONECT   41   68   80                                                       
CONECT   42   69   81                                                       
CONECT   43   70   82                                                       
CONECT   44   83   93                                                       
CONECT   45   84   94                                                       
CONECT   46   68  135                                                       
CONECT   47   69  133                                                       
CONECT   48   70  134                                                       
CONECT   49   95  137                                                       
CONECT   50   96  136                                                       
CONECT   51   97  138                                                       
CONECT   52   85  164                                                       
CONECT   53   86  165                                                       
CONECT   54   87  200                                                       
CONECT   55   88  200                                                       
CONECT   56   89  201                                                       
CONECT   57   90  201                                                       
CONECT   58   91  202                                                       
CONECT   59  133  139                                                       
CONECT   60  134  140                                                       
CONECT   61    4    5   99                                                  
CONECT   62    6    7  100                                                  
CONECT   63    8   12  101                                                  
CONECT   64    9   13  102                                                  
CONECT   65   10  103  202                                                  
CONECT   66   25   26   39                                                  
CONECT   67   27   28   40                                                  
CONECT   68   41   46   71                                                  
CONECT   69   42   47  139                                                  
CONECT   70   43   48  140                                                  
CONECT   71   29   68   74                                                  
CONECT   72   30  104  129                                                  
CONECT   73   14  106  142                                                  
CONECT   74   31   71  135                                                  
CONECT   75   32  107  143                                                  
CONECT   76   33  108  144                                                  
CONECT   77   36  109  145                                                  
CONECT   78   39  110  151                                                  
CONECT   79   40  115  146                                                  
CONECT   80   41  111  147                                                  
CONECT   81   42  112  148                                                  
CONECT   82   43  116  152                                                  
CONECT   83   44  113  150                                                  
CONECT   84   45  114  149                                                  
CONECT   85   52  105  141                                                  
CONECT   86   53  127  153                                                  
CONECT   87   54  117  155                                                  
CONECT   88   55  119  156                                                  
CONECT   89   56  120  154                                                  
CONECT   90   57  118  158                                                  
CONECT   91   58  121  157                                                  
CONECT   92   34  130  166                                                  
CONECT   93   44  131  167                                                  
CONECT   94   45  132  168                                                  
CONECT   95   49  136  169                                                  
CONECT   96   50  141  170                                                  
CONECT   97   51  159  171                                                  
CONECT   98   35  172  173                                                  
CONECT   99   61  123  159                                                  
CONECT  100   62  122  160                                                  
CONECT  101   63  124  161                                                  
CONECT  102   64  125  162                                                  
CONECT  103   65  126  163                                                  
CONECT  104   72  137  174                                                  
CONECT  105   85  138  175                                                  
CONECT  106   73  154  176                                                  
CONECT  107   75  146  177                                                  
CONECT  108   76  157  178                                                  
CONECT  109   77  149  179                                                  
CONECT  110   78  142  180                                                  
CONECT  111   80  143  181                                                  
CONECT  112   81  144  182                                                  
CONECT  113   83  145  183                                                  
CONECT  114   84  155  184                                                  
CONECT  115   79  160  185                                                  
CONECT  116   82  163  186                                                  
CONECT  117   87  147  187                                                  
CONECT  118   90  148  188                                                  
CONECT  119   88  153  189                                                  
CONECT  120   89  156  190                                                  
CONECT  121   91  150  191                                                  
CONECT  122  100  151  192                                                  
CONECT  123   99  161  193                                                  
CONECT  124  101  152  194                                                  
CONECT  125  102  158  195                                                  
CONECT  126  103  162  196                                                  
CONECT  127   86  197  198                                                  
CONECT  128   37                                                            
CONECT  129   72                                                            
CONECT  130   92                                                            
CONECT  131   93                                                            
CONECT  132   94                                                            
CONECT  133   47   59                                                       
CONECT  134   48   60                                                       
CONECT  135   46   74                                                       
CONECT  136   50   95                                                       
CONECT  137   49  104                                                       
CONECT  138   51  105                                                       
CONECT  139   59   69                                                       
CONECT  140   60   70                                                       
CONECT  141   85   96                                                       
CONECT  142   73  110                                                       
CONECT  143   75  111                                                       
CONECT  144   76  112                                                       
CONECT  145   77  113                                                       
CONECT  146   79  107                                                       
CONECT  147   80  117                                                       
CONECT  148   81  118                                                       
CONECT  149   84  109                                                       
CONECT  150   83  121                                                       
CONECT  151   78  122                                                       
CONECT  152   82  124                                                       
CONECT  153   86  119                                                       
CONECT  154   89  106                                                       
CONECT  155   87  114                                                       
CONECT  156   88  120                                                       
CONECT  157   91  108                                                       
CONECT  158   90  125                                                       
CONECT  159   97   99                                                       
CONECT  160  100  115                                                       
CONECT  161  101  123                                                       
CONECT  162  102  126                                                       
CONECT  163  103  116                                                       
CONECT  164   52                                                            
CONECT  165   53                                                            
CONECT  166   92                                                            
CONECT  167   93                                                            
CONECT  168   94                                                            
CONECT  169   95                                                            
CONECT  170   96                                                            
CONECT  171   97                                                            
CONECT  172   98                                                            
CONECT  173   98                                                            
CONECT  174  104                                                            
CONECT  175  105                                                            
CONECT  176  106                                                            
CONECT  177  107                                                            
CONECT  178  108                                                            
CONECT  179  109                                                            
CONECT  180  110                                                            
CONECT  181  111                                                            
CONECT  182  112                                                            
CONECT  183  113                                                            
CONECT  184  114                                                            
CONECT  185  115                                                            
CONECT  186  116                                                            
CONECT  187  117                                                            
CONECT  188  118                                                            
CONECT  189  119                                                            
CONECT  190  120                                                            
CONECT  191  121                                                            
CONECT  192  122                                                            
CONECT  193  123                                                            
CONECT  194  124                                                            
CONECT  195  125                                                            
CONECT  196  126                                                            
CONECT  197  127                                                            
CONECT  198  127                                                            
CONECT  199   11   38                                                       
CONECT  200   54   55                                                       
CONECT  201   56   57                                                       
CONECT  202   58   65                                                       
CONECT  203   14                                                            
MASTER        0    0    0    0    0    0    0    0  203    0  422    0
END

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3D PDB for #<Metabolite:0x00007f121801d278>
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SMILES for #<Metabolite:0x00007f121801d278>
[H]C(C)=C1N=C(O)C(CC2=CC=CC=C2)N=C(O)C(N=C(O)C(CC2=CC=CC=C2)N=C(O)C(CCC(O)=N)N=C(O)C(CC2=CNC3=CC=CC=C23)N=C(O)C2CSCC(N=C(O)C(CSCC3N=C(O)C(N=C(O)C(N=C(O)C(CC4=CN=CN4)N=C(O)C(N=C(O)C(N=C(O)CN=C(O)C(CO)N=C(O)CN=C(O)CN=C(O)C(N)CCCCN)C(C)C)C(C)CC)C(C)SCC(N=C(O)C(CCC(O)=O)N=C(O)C(CC4=CN=CN4)N=C3O)C(O)=NC(CC(O)=N)C(O)=NC(CCSC)C(O)=NC(CC(O)=N)C(O)=N2)C(C)CC)N=C1O)C(O)=NC(CO)C(O)=O)C(C)C
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INCHI for #<Metabolite:0x00007f121801d278>
InChI=1S/C127H182N36O35S4/c1-12-63(8)101(161-123(193)99(61(4)5)159-97(171)51-138-105(175)85(52-164)141-96(170)50-136-95(169)49-137-104(174)72(129)30-23-24-37-128)124(194)152-82(43-70-48-134-60-140-70)116(186)163-103-65(10)202-58-91-121(191)150-83(44-93(131)167)113(183)145-77(36-38-199-11)109(179)149-84(45-94(132)168)114(184)155-87-54-200-55-88(119(189)153-86(53-165)127(197)198)156-120(190)89(56-201-57-90(158-125(195)102(64(9)13-2)162-126(103)196)118(188)148-81(42-69-47-133-59-139-69)112(182)144-76(108(178)157-91)33-35-98(172)173)154-106(176)73(14-3)142-110(180)78(39-66-25-17-15-18-26-66)151-122(192)100(62(6)7)160-115(185)79(40-67-27-19-16-20-28-67)146-107(177)75(32-34-92(130)166)143-111(181)80(147-117(87)187)41-68-46-135-74-31-22-21-29-71(68)74/h14-22,25-29,31,46-48,59-65,72,75-91,99-103,135,164-165H,12-13,23-24,30,32-45,49-58,128-129H2,1-11H3,(H2,130,166)(H2,131,167)(H2,132,168)(H,133,139)(H,134,140)(H,136,169)(H,137,174)(H,138,175)(H,141,170)(H,142,180)(H,143,181)(H,144,182)(H,145,183)(H,146,177)(H,147,187)(H,148,188)(H,149,179)(H,150,191)(H,151,192)(H,152,194)(H,153,189)(H,154,176)(H,155,184)(H,156,190)(H,157,178)(H,158,195)(H,159,171)(H,160,185)(H,161,193)(H,162,196)(H,163,186)(H,172,173)(H,197,198)/b73-14+
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Synonyms
ValueSource
2-({[(8E)-11,17-dibenzyl-45-(butan-2-yl)-53-(2-carboxyethyl)-42-({2-[(2-{[2-({2-[(2-{[2-({2-[(2,6-diamino-1-hydroxyhexylidene)amino]-1-hydroxyethylidene}amino)-1-hydroxyethylidene]amino}-1,3-dihydroxypropylidene)amino]-1-hydroxyethylidene}amino)-1-hydroxy-3-methylbutylidene]amino}-1-hydroxy-3-methylpentylidene)amino]-1-hydroxy-3-(1H-imidazol-5-yl)propylidene}amino)-8-ethylidene-7,10,13,16,19,22,25,28,31,34,37,43,46,48,51,54,61-heptadecahydroxy-20-[2-(C-hydroxycarbonimidoyl)ethyl]-29,35-bis[(C-hydroxycarbonimidoyl)methyl]-50-[(1H-imidazol-5-yl)methyl]-23-[(1H-indol-3-yl)methyl]-41-methyl-32-[2-(methylsulfanyl)ethyl]-14-(propan-2-yl)-3,40,57-trithia-6,9,12,15,18,21,24,27,30,33,36,44,47,49,52,55,60-heptadecaazatricyclo[36.9.8.6,]henhexaconta-6,9,12,15,18,21,24,27,30,33,36,43,46,48,51,54,60-heptadecaen-59-yl](hydroxy)methylidene}amino)-3-hydroxypropanoateGenerator
2-({[(8E)-11,17-dibenzyl-45-(butan-2-yl)-53-(2-carboxyethyl)-42-({2-[(2-{[2-({2-[(2-{[2-({2-[(2,6-diamino-1-hydroxyhexylidene)amino]-1-hydroxyethylidene}amino)-1-hydroxyethylidene]amino}-1,3-dihydroxypropylidene)amino]-1-hydroxyethylidene}amino)-1-hydroxy-3-methylbutylidene]amino}-1-hydroxy-3-methylpentylidene)amino]-1-hydroxy-3-(1H-imidazol-5-yl)propylidene}amino)-8-ethylidene-7,10,13,16,19,22,25,28,31,34,37,43,46,48,51,54,61-heptadecahydroxy-20-[2-(C-hydroxycarbonimidoyl)ethyl]-29,35-bis[(C-hydroxycarbonimidoyl)methyl]-50-[(1H-imidazol-5-yl)methyl]-23-[(1H-indol-3-yl)methyl]-41-methyl-32-[2-(methylsulphanyl)ethyl]-14-(propan-2-yl)-3,40,57-trithia-6,9,12,15,18,21,24,27,30,33,36,44,47,49,52,55,60-heptadecaazatricyclo[36.9.8.6,]henhexaconta-6,9,12,15,18,21,24,27,30,33,36,43,46,48,51,54,60-heptadecaen-59-yl](hydroxy)methylidene}amino)-3-hydroxypropanoateGenerator
2-({[(8E)-11,17-dibenzyl-45-(butan-2-yl)-53-(2-carboxyethyl)-42-({2-[(2-{[2-({2-[(2-{[2-({2-[(2,6-diamino-1-hydroxyhexylidene)amino]-1-hydroxyethylidene}amino)-1-hydroxyethylidene]amino}-1,3-dihydroxypropylidene)amino]-1-hydroxyethylidene}amino)-1-hydroxy-3-methylbutylidene]amino}-1-hydroxy-3-methylpentylidene)amino]-1-hydroxy-3-(1H-imidazol-5-yl)propylidene}amino)-8-ethylidene-7,10,13,16,19,22,25,28,31,34,37,43,46,48,51,54,61-heptadecahydroxy-20-[2-(C-hydroxycarbonimidoyl)ethyl]-29,35-bis[(C-hydroxycarbonimidoyl)methyl]-50-[(1H-imidazol-5-yl)methyl]-23-[(1H-indol-3-yl)methyl]-41-methyl-32-[2-(methylsulphanyl)ethyl]-14-(propan-2-yl)-3,40,57-trithia-6,9,12,15,18,21,24,27,30,33,36,44,47,49,52,55,60-heptadecaazatricyclo[36.9.8.6,]henhexaconta-6,9,12,15,18,21,24,27,30,33,36,43,46,48,51,54,60-heptadecaen-59-yl](hydroxy)methylidene}amino)-3-hydroxypropanoic acidGenerator
Molecular FormulaC127H182N36O35S4
Average Mass2901.31
Monoisotopic Mass2899.2451164
IUPAC Name2-({[(8Z)-11,17-dibenzyl-45-(butan-2-yl)-53-(2-carboxyethyl)-42-({2-[(2-{[2-({2-[(2-{[2-({2-[(2,6-diamino-1-hydroxyhexylidene)amino]-1-hydroxyethylidene}amino)-1-hydroxyethylidene]amino}-1,3-dihydroxypropylidene)amino]-1-hydroxyethylidene}amino)-1-hydroxy-3-methylbutylidene]amino}-1-hydroxy-3-methylpentylidene)amino]-1-hydroxy-3-(1H-imidazol-5-yl)propylidene}amino)-8-ethylidene-7,10,13,16,19,22,25,28,31,34,37,43,46,48,51,54,61-heptadecahydroxy-20-[2-(C-hydroxycarbonimidoyl)ethyl]-29,35-bis[(C-hydroxycarbonimidoyl)methyl]-50-[(1H-imidazol-5-yl)methyl]-23-[(1H-indol-3-yl)methyl]-41-methyl-32-[2-(methylsulfanyl)ethyl]-14-(propan-2-yl)-3,40,57-trithia-6,9,12,15,18,21,24,27,30,33,36,44,47,49,52,55,60-heptadecaazatricyclo[36.9.8.6^{5,26}]henhexaconta-6,9,12,15,18,21,24,27,30,33,36,43,46,48,51,54,60-heptadecaen-59-yl](hydroxy)methylidene}amino)-3-hydroxypropanoic acid
Traditional Name2-({[(8Z)-11,17-dibenzyl-53-(2-carboxyethyl)-42-({2-[(2-{[2-({2-[(2-{[2-({2-[(2,6-diamino-1-hydroxyhexylidene)amino]-1-hydroxyethylidene}amino)-1-hydroxyethylidene]amino}-1,3-dihydroxypropylidene)amino]-1-hydroxyethylidene}amino)-1-hydroxy-3-methylbutylidene]amino}-1-hydroxy-3-methylpentylidene)amino]-1-hydroxy-3-(3H-imidazol-4-yl)propylidene}amino)-8-ethylidene-7,10,13,16,19,22,25,28,31,34,37,43,46,48,51,54,61-heptadecahydroxy-20-[2-(C-hydroxycarbonimidoyl)ethyl]-29,35-bis(C-hydroxycarbonimidoylmethyl)-50-(3H-imidazol-4-ylmethyl)-23-(1H-indol-3-ylmethyl)-14-isopropyl-41-methyl-32-[2-(methylsulfanyl)ethyl]-45-(sec-butyl)-3,40,57-trithia-6,9,12,15,18,21,24,27,30,33,36,44,47,49,52,55,60-heptadecaazatricyclo[36.9.8.6^{5,26}]henhexaconta-6,9,12,15,18,21,24,27,30,33,36,43,46,48,51,54,60-heptadecaen-59-yl](hydroxy)methylidene}amino)-3-hydroxypropanoic acid
CAS Registry NumberNot Available
SMILES
[H]C(C)=C1N=C(O)C(CC2=CC=CC=C2)N=C(O)C(N=C(O)C(CC2=CC=CC=C2)N=C(O)C(CCC(O)=N)N=C(O)C(CC2=CNC3=CC=CC=C23)N=C(O)C2CSCC(N=C(O)C(CSCC3N=C(O)C(N=C(O)C(N=C(O)C(CC4=CN=CN4)N=C(O)C(N=C(O)C(N=C(O)CN=C(O)C(CO)N=C(O)CN=C(O)CN=C(O)C(N)CCCCN)C(C)C)C(C)CC)C(C)SCC(N=C(O)C(CCC(O)=O)N=C(O)C(CC4=CN=CN4)N=C3O)C(O)=NC(CC(O)=N)C(O)=NC(CCSC)C(O)=NC(CC(O)=N)C(O)=N2)C(C)CC)N=C1O)C(O)=NC(CO)C(O)=O)C(C)C
InChI Identifier
InChI=1S/C127H182N36O35S4/c1-12-63(8)101(161-123(193)99(61(4)5)159-97(171)51-138-105(175)85(52-164)141-96(170)50-136-95(169)49-137-104(174)72(129)30-23-24-37-128)124(194)152-82(43-70-48-134-60-140-70)116(186)163-103-65(10)202-58-91-121(191)150-83(44-93(131)167)113(183)145-77(36-38-199-11)109(179)149-84(45-94(132)168)114(184)155-87-54-200-55-88(119(189)153-86(53-165)127(197)198)156-120(190)89(56-201-57-90(158-125(195)102(64(9)13-2)162-126(103)196)118(188)148-81(42-69-47-133-59-139-69)112(182)144-76(108(178)157-91)33-35-98(172)173)154-106(176)73(14-3)142-110(180)78(39-66-25-17-15-18-26-66)151-122(192)100(62(6)7)160-115(185)79(40-67-27-19-16-20-28-67)146-107(177)75(32-34-92(130)166)143-111(181)80(147-117(87)187)41-68-46-135-74-31-22-21-29-71(68)74/h14-22,25-29,31,46-48,59-65,72,75-91,99-103,135,164-165H,12-13,23-24,30,32-45,49-58,128-129H2,1-11H3,(H2,130,166)(H2,131,167)(H2,132,168)(H,133,139)(H,134,140)(H,136,169)(H,137,174)(H,138,175)(H,141,170)(H,142,180)(H,143,181)(H,144,182)(H,145,183)(H,146,177)(H,147,187)(H,148,188)(H,149,179)(H,150,191)(H,151,192)(H,152,194)(H,153,189)(H,154,176)(H,155,184)(H,156,190)(H,157,178)(H,158,195)(H,159,171)(H,160,185)(H,161,193)(H,162,196)(H,163,186)(H,172,173)(H,197,198)/b73-14+
InChI KeyVIEVUPYQRUJFFA-YDERHARQSA-N