Showing metabocard for Paenilarvin B (MMDBc0020301)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-05-15 10:17:43 UTC
Update Date2022-08-31 06:46:32 UTC
Metabolite IDMMDBc0020301
Metabolite Identification
Common NamePaenilarvin B
DescriptionPaenilarvin B 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 Paenilarvin B.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007fecc400e930>


  Mrv1652305152112172D          

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M  END
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3D MOL for #<Metabolite:0x00007fecc400e930>

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3D SDF for #<Metabolite:0x00007fecc400e930>

  Mrv1652305152112172D          

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   -0.1152    1.2934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4543    2.6040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1718   -0.6143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3237   -0.2484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5113    1.7671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2699   -2.7228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7521    1.7232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4576   -0.7073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6095   -0.3415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8484   -2.2330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7163   -2.2330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1630   -1.1352    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9309    1.4322    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1360   -2.2639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7523   -0.2794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0290   -0.6763    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4916   -0.1839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8913   -2.3119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 13 10  1  0  0  0  0
 14 11  1  0  0  0  0
 15 12  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  2  0  0  0  0
 21 20  1  0  0  0  0
 22 12  1  0  0  0  0
 29  2  1  0  0  0  0
 29  3  1  0  0  0  0
 29 13  1  0  0  0  0
 30 16  2  0  0  0  0
 30 17  1  0  0  0  0
 30 23  1  0  0  0  0
 31 14  1  1  0  0  0
 31 24  1  0  0  0  0
 32 18  2  0  0  0  0
 32 19  1  0  0  0  0
 33 20  1  6  0  0  0
 34 23  1  6  0  0  0
 35 25  1  1  0  0  0
 36 26  1  1  0  0  0
 37 27  1  1  0  0  0
 38 28  1  6  0  0  0
 39 15  1  0  0  0  0
 40 21  1  0  0  0  0
 41 25  1  0  0  0  0
 42 26  1  0  0  0  0
 43 27  1  0  0  0  0
 44 24  1  0  0  0  0
 45 28  1  0  0  0  0
 46 35  1  0  0  0  0
 47 34  1  0  0  0  0
 48 36  1  0  0  0  0
 49 37  1  0  0  0  0
 50 38  1  0  0  0  0
 51 39  1  0  0  0  0
 52 33  1  0  0  0  0
 53 40  2  0  0  0  0
 54 41  2  0  0  0  0
 55 42  2  0  0  0  0
 56 43  2  0  0  0  0
 57 31  1  0  0  0  0
 57 46  2  0  0  0  0
 58 38  1  0  0  0  0
 58 44  2  0  0  0  0
 59 33  1  0  0  0  0
 59 48  2  0  0  0  0
 60 34  1  0  0  0  0
 60 50  2  0  0  0  0
 61 35  1  0  0  0  0
 61 49  2  0  0  0  0
 62 36  1  0  0  0  0
 62 47  2  0  0  0  0
 63 37  1  0  0  0  0
 63 51  2  0  0  0  0
 64 22  1  0  0  0  0
 64 39  1  0  0  0  0
 64 52  1  0  0  0  0
 65 32  1  0  0  0  0
 66 40  1  0  0  0  0
 67 41  1  0  0  0  0
 68 42  1  0  0  0  0
 69 43  1  0  0  0  0
 44 70  1  4  0  0  0
 71 45  2  0  0  0  0
 72 45  1  0  0  0  0
 46 73  1  4  0  0  0
 47 74  1  4  0  0  0
 48 75  1  4  0  0  0
 49 76  1  4  0  0  0
 50 77  1  4  0  0  0
 51 78  1  4  0  0  0
 79 52  2  0  0  0  0
 80 29  1  0  0  0  0
 31 81  1  6  0  0  0
 33 82  1  6  0  0  0
 34 83  1  1  0  0  0
 35 84  1  6  0  0  0
 36 85  1  1  0  0  0
 37 86  1  1  0  0  0
 38 87  1  6  0  0  0
 39 88  1  1  0  0  0
M  END
> <DATABASE_ID>
MMDBc0020301

> <DATABASE_NAME>
MIME

> <SMILES>
[H]C(C)(CC)CCCCCCCCCC[C@@]1([H])CC(O)=N[C@@]([H])(CC(O)=O)C(O)=N[C@]([H])(CC2=CC=C(O)C=C2)C(O)=N[C@]([H])(CC(O)=N)C(O)=N[C@@]([H])(CCC(O)=N)C(=O)N2CCC[C@]2([H])C(O)=N[C@]([H])(CC(O)=N)C(O)=N[C@@]([H])(CC(O)=N)C(O)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C52H80N12O15/c1-3-29(2)13-10-8-6-4-5-7-9-11-14-31-24-44(70)58-38(28-45(71)72)50(77)60-34(23-30-16-18-32(65)19-17-30)47(74)62-36(26-42(55)68)48(75)59-33(20-21-40(53)66)52(79)64-22-12-15-39(64)51(78)63-37(27-43(56)69)49(76)61-35(25-41(54)67)46(73)57-31/h16-19,29,31,33-39,65H,3-15,20-28H2,1-2H3,(H2,53,66)(H2,54,67)(H2,55,68)(H2,56,69)(H,57,73)(H,58,70)(H,59,75)(H,60,77)(H,61,76)(H,62,74)(H,63,78)(H,71,72)/t29?,31-,33-,34+,35-,36+,37+,38-,39+/m0/s1

> <INCHI_KEY>
KJDSWTGPGYBHSG-HXRQOFQASA-N

> <FORMULA>
C52H80N12O15

> <MOLECULAR_WEIGHT>
1113.281

> <EXACT_MASS>
1112.586609924

> <JCHEM_ACCEPTOR_COUNT>
26

> <JCHEM_ATOM_COUNT>
159

> <JCHEM_AVERAGE_POLARIZABILITY>
117.40119623975376

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
17

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(3R,6S,9S,13S,16R,19R,22S,27aR)-1,4,7,11,14,17,20-heptahydroxy-22-[2-(C-hydroxycarbonimidoyl)ethyl]-3,6,19-tris[(C-hydroxycarbonimidoyl)methyl]-16-[(4-hydroxyphenyl)methyl]-9-(11-methyltridecyl)-23-oxo-3H,6H,9H,10H,13H,16H,19H,22H,23H,25H,26H,27H,27aH-pyrrolo[2,1-i]1,4,7,10,13,16,19,22-octaazacyclopentacosan-13-yl]acetic acid

> <ALOGPS_LOGP>
1.38

> <JCHEM_LOGP>
5.985371567333335

> <ALOGPS_LOGS>
-4.35

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.1859767791317815

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.736939826576119

> <JCHEM_POLAR_SURFACE_AREA>
482.2900000000002

> <JCHEM_REFRACTIVITY>
326.59519999999986

> <JCHEM_ROTATABLE_BOND_COUNT>
25

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.95e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(3R,6S,9S,13S,16R,19R,22S,27aR)-1,4,7,11,14,17,20-heptahydroxy-22-[2-(C-hydroxycarbonimidoyl)ethyl]-3,6,19-tris(C-hydroxycarbonimidoylmethyl)-16-[(4-hydroxyphenyl)methyl]-9-(11-methyltridecyl)-23-oxo-3H,6H,9H,10H,13H,16H,19H,22H,25H,26H,27H,27aH-pyrrolo[2,1-i]1,4,7,10,13,16,19,22-octaazacyclopentacosan-13-yl]acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for #<Metabolite:0x00007fecc400e930>
Download
PDB for #<Metabolite:0x00007fecc400e930>
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     -15.984  -3.398   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -13.317  -4.938   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -14.650  -2.628   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.648  -2.628   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.315  -3.398   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -7.982  -3.398   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.981  -2.628   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -9.316  -2.628   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.647  -3.398   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -10.649  -3.398   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.314  -2.628   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      15.153  -5.366   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -11.983  -2.628   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.020  -3.398   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.625  -5.172   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.538   5.753   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.154   3.472   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.221   6.552   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.838   4.271   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      14.754   0.161   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      14.788   1.701   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      15.809  -3.973   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.821   3.414   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.317  -0.944   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.304  -5.025   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.804   2.558   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.321  -4.342   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.435   2.717   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -13.317  -3.398   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.504   4.213   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.354  -2.628   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.871   5.811   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      13.404  -0.579   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.788   1.875   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.337  -3.485   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      10.771   1.018   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       9.354  -2.802   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.610   1.187   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      13.337  -3.659   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      16.138   2.442   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       3.954  -5.766   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       9.488   3.356   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      10.637  -5.140   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       0.312   0.223   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       1.023   3.331   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       4.021  -2.686   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       8.104   1.076   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      12.121   1.759   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       8.004  -3.543   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       4.121   1.933   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      12.021  -2.860   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      14.721  -1.378   0.000  0.00  0.00           C+0
HETATM   53  N   UNK     0      17.455   1.643   0.000  0.00  0.00           N+0
HETATM   54  N   UNK     0       2.637  -4.967   0.000  0.00  0.00           N+0
HETATM   55  N   UNK     0       9.521   4.896   0.000  0.00  0.00           N+0
HETATM   56  N   UNK     0      10.604  -6.680   0.000  0.00  0.00           N+0
HETATM   57  N   UNK     0       2.671  -3.427   0.000  0.00  0.00           N+0
HETATM   58  N   UNK     0       1.111   1.540   0.000  0.00  0.00           N+0
HETATM   59  N   UNK     0      13.438   0.960   0.000  0.00  0.00           N+0
HETATM   60  N   UNK     0       5.438   1.134   0.000  0.00  0.00           N+0
HETATM   61  N   UNK     0       6.687  -2.744   0.000  0.00  0.00           N+0
HETATM   62  N   UNK     0       9.454   1.817   0.000  0.00  0.00           N+0
HETATM   63  N   UNK     0      10.671  -3.601   0.000  0.00  0.00           N+0
HETATM   64  N   UNK     0      14.688  -2.918   0.000  0.00  0.00           N+0
HETATM   65  O   UNK     0       1.554   6.609   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0      16.171   3.982   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0       3.920  -7.305   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0       8.138   2.616   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0      11.987  -4.400   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0      -1.223   0.095   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0      -0.215   2.414   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0       0.848   4.861   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0       4.054  -1.147   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0       8.071  -0.464   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0      12.155   3.299   0.000  0.00  0.00           O+0
HETATM   76  O   UNK     0       7.971  -5.083   0.000  0.00  0.00           O+0
HETATM   77  O   UNK     0       3.271   3.217   0.000  0.00  0.00           O+0
HETATM   78  O   UNK     0      12.054  -1.320   0.000  0.00  0.00           O+0
HETATM   79  O   UNK     0      16.071  -0.637   0.000  0.00  0.00           O+0
HETATM   80  H   UNK     0     -14.650  -4.168   0.000  0.00  0.00           H+0
HETATM   81  H   UNK     0       1.337  -4.168   0.000  0.00  0.00           H+0
HETATM   82  H   UNK     0      13.371  -2.119   0.000  0.00  0.00           H+0
HETATM   83  H   UNK     0       5.471   2.674   0.000  0.00  0.00           H+0
HETATM   84  H   UNK     0       3.987  -4.226   0.000  0.00  0.00           H+0
HETATM   85  H   UNK     0      10.738  -0.522   0.000  0.00  0.00           H+0
HETATM   86  H   UNK     0       9.387  -1.262   0.000  0.00  0.00           H+0
HETATM   87  H   UNK     0       2.784  -0.343   0.000  0.00  0.00           H+0
HETATM   88  H   UNK     0      14.730  -4.316   0.000  0.00  0.00           H+0
CONECT    1    3                                                            
CONECT    2   29                                                            
CONECT    3    1   29                                                       
CONECT    4    5    6                                                       
CONECT    5    4    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5    9                                                       
CONECT    8    6   10                                                       
CONECT    9    7   11                                                       
CONECT   10    8   13                                                       
CONECT   11    9   14                                                       
CONECT   12   15   22                                                       
CONECT   13   10   29                                                       
CONECT   14   11   31                                                       
CONECT   15   12   39                                                       
CONECT   16   18   30                                                       
CONECT   17   19   30                                                       
CONECT   18   16   32                                                       
CONECT   19   17   32                                                       
CONECT   20   21   33                                                       
CONECT   21   20   40                                                       
CONECT   22   12   64                                                       
CONECT   23   30   34                                                       
CONECT   24   31   44                                                       
CONECT   25   35   41                                                       
CONECT   26   36   42                                                       
CONECT   27   37   43                                                       
CONECT   28   38   45                                                       
CONECT   29    2    3   13   80                                             
CONECT   30   16   17   23                                                  
CONECT   31   14   24   57   81                                             
CONECT   32   18   19   65                                                  
CONECT   33   20   52   59   82                                             
CONECT   34   23   47   60   83                                             
CONECT   35   25   46   61   84                                             
CONECT   36   26   48   62   85                                             
CONECT   37   27   49   63   86                                             
CONECT   38   28   50   58   87                                             
CONECT   39   15   51   64   88                                             
CONECT   40   21   53   66                                                  
CONECT   41   25   54   67                                                  
CONECT   42   26   55   68                                                  
CONECT   43   27   56   69                                                  
CONECT   44   24   58   70                                                  
CONECT   45   28   71   72                                                  
CONECT   46   35   57   73                                                  
CONECT   47   34   62   74                                                  
CONECT   48   36   59   75                                                  
CONECT   49   37   61   76                                                  
CONECT   50   38   60   77                                                  
CONECT   51   39   63   78                                                  
CONECT   52   33   64   79                                                  
CONECT   53   40                                                            
CONECT   54   41                                                            
CONECT   55   42                                                            
CONECT   56   43                                                            
CONECT   57   31   46                                                       
CONECT   58   38   44                                                       
CONECT   59   33   48                                                       
CONECT   60   34   50                                                       
CONECT   61   35   49                                                       
CONECT   62   36   47                                                       
CONECT   63   37   51                                                       
CONECT   64   22   39   52                                                  
CONECT   65   32                                                            
CONECT   66   40                                                            
CONECT   67   41                                                            
CONECT   68   42                                                            
CONECT   69   43                                                            
CONECT   70   44                                                            
CONECT   71   45                                                            
CONECT   72   45                                                            
CONECT   73   46                                                            
CONECT   74   47                                                            
CONECT   75   48                                                            
CONECT   76   49                                                            
CONECT   77   50                                                            
CONECT   78   51                                                            
CONECT   79   52                                                            
CONECT   80   29                                                            
CONECT   81   31                                                            
CONECT   82   33                                                            
CONECT   83   34                                                            
CONECT   84   35                                                            
CONECT   85   36                                                            
CONECT   86   37                                                            
CONECT   87   38                                                            
CONECT   88   39                                                            
MASTER        0    0    0    0    0    0    0    0   88    0  180    0
END

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3D PDB for #<Metabolite:0x00007fecc400e930>
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SMILES for #<Metabolite:0x00007fecc400e930>
[H]C(C)(CC)CCCCCCCCCC[C@@]1([H])CC(O)=N[C@@]([H])(CC(O)=O)C(O)=N[C@]([H])(CC2=CC=C(O)C=C2)C(O)=N[C@]([H])(CC(O)=N)C(O)=N[C@@]([H])(CCC(O)=N)C(=O)N2CCC[C@]2([H])C(O)=N[C@]([H])(CC(O)=N)C(O)=N[C@@]([H])(CC(O)=N)C(O)=N1
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INCHI for #<Metabolite:0x00007fecc400e930>
InChI=1S/C52H80N12O15/c1-3-29(2)13-10-8-6-4-5-7-9-11-14-31-24-44(70)58-38(28-45(71)72)50(77)60-34(23-30-16-18-32(65)19-17-30)47(74)62-36(26-42(55)68)48(75)59-33(20-21-40(53)66)52(79)64-22-12-15-39(64)51(78)63-37(27-43(56)69)49(76)61-35(25-41(54)67)46(73)57-31/h16-19,29,31,33-39,65H,3-15,20-28H2,1-2H3,(H2,53,66)(H2,54,67)(H2,55,68)(H2,56,69)(H,57,73)(H,58,70)(H,59,75)(H,60,77)(H,61,76)(H,62,74)(H,63,78)(H,71,72)/t29?,31-,33-,34+,35-,36+,37+,38-,39+/m0/s1
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SynonymsNot Available
Molecular FormulaC52H80N12O15
Average Mass1113.281
Monoisotopic Mass1112.586609924
IUPAC Name2-[(3R,6S,9S,13S,16R,19R,22S,27aR)-1,4,7,11,14,17,20-heptahydroxy-22-[2-(C-hydroxycarbonimidoyl)ethyl]-3,6,19-tris[(C-hydroxycarbonimidoyl)methyl]-16-[(4-hydroxyphenyl)methyl]-9-(11-methyltridecyl)-23-oxo-3H,6H,9H,10H,13H,16H,19H,22H,23H,25H,26H,27H,27aH-pyrrolo[2,1-i]1,4,7,10,13,16,19,22-octaazacyclopentacosan-13-yl]acetic acid
Traditional Name[(3R,6S,9S,13S,16R,19R,22S,27aR)-1,4,7,11,14,17,20-heptahydroxy-22-[2-(C-hydroxycarbonimidoyl)ethyl]-3,6,19-tris(C-hydroxycarbonimidoylmethyl)-16-[(4-hydroxyphenyl)methyl]-9-(11-methyltridecyl)-23-oxo-3H,6H,9H,10H,13H,16H,19H,22H,25H,26H,27H,27aH-pyrrolo[2,1-i]1,4,7,10,13,16,19,22-octaazacyclopentacosan-13-yl]acetic acid
CAS Registry NumberNot Available
SMILES
[H]C(C)(CC)CCCCCCCCCC[C@@]1([H])CC(O)=N[C@@]([H])(CC(O)=O)C(O)=N[C@]([H])(CC2=CC=C(O)C=C2)C(O)=N[C@]([H])(CC(O)=N)C(O)=N[C@@]([H])(CCC(O)=N)C(=O)N2CCC[C@]2([H])C(O)=N[C@]([H])(CC(O)=N)C(O)=N[C@@]([H])(CC(O)=N)C(O)=N1
InChI Identifier
InChI=1S/C52H80N12O15/c1-3-29(2)13-10-8-6-4-5-7-9-11-14-31-24-44(70)58-38(28-45(71)72)50(77)60-34(23-30-16-18-32(65)19-17-30)47(74)62-36(26-42(55)68)48(75)59-33(20-21-40(53)66)52(79)64-22-12-15-39(64)51(78)63-37(27-43(56)69)49(76)61-35(25-41(54)67)46(73)57-31/h16-19,29,31,33-39,65H,3-15,20-28H2,1-2H3,(H2,53,66)(H2,54,67)(H2,55,68)(H2,56,69)(H,57,73)(H,58,70)(H,59,75)(H,60,77)(H,61,76)(H,62,74)(H,63,78)(H,71,72)/t29?,31-,33-,34+,35-,36+,37+,38-,39+/m0/s1
InChI KeyKJDSWTGPGYBHSG-HXRQOFQASA-N