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Showing metabocard for Permetin A (HMDB0030527)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:37:26 UTC
Update Date2022-03-07 02:52:35 UTC
HMDB IDHMDB0030527
Secondary Accession Numbers
  • HMDB30527
Metabolite Identification
Common NamePermetin A
DescriptionPermetin A, also known as antibiotic NLF-ii or permycin a, belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating. Based on a literature review very few articles have been published on Permetin A.
Structure
Data?1563861999
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0030527 (Permetin A)


  Mrv0541 05061305182D          

 78 79  0  0  0  0            999 V2000
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   14.1614    2.2199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4203    4.8236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D MOL for HMDB0030527 (Permetin A)

HMDB0030527
     RDKit          3D
Permetin A
170171  0  0  0  0  0  0  0  0999 V2000
    8.1838   -4.3801   -0.8684 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7267   -3.9824   -0.5496 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5563   -2.4891   -0.7629 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8300   -2.0394   -2.1523 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3647   -1.9303   -0.0858 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0209   -2.4272   -0.4388 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8678   -3.5191   -1.3813 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4170   -4.6457   -1.1013 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0744    4.9715    0.4040 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0030527 (Permetin A)


  Mrv0541 05061305182D          

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M  END
> <DATABASE_ID>
HMDB0030527

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC(C)C1C\C(O)=N\C(CCN)\C(O)=N\C(C(C)CC)\C(O)=N\C(CCN)\C(O)=N\C(CC2=CC=CC=C2)\C(O)=N/C(CC(C)C)\C(O)=N\C(CCN)\C(O)=N\C(C(C)C)\C(O)=N\C(CC(C)C)\C(O)=N\C(CO)C(=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C54H92N12O12/c1-11-32(9)42-27-43(68)58-35(18-21-55)47(70)66-45(33(10)12-2)53(76)60-36(19-22-56)46(69)62-40(26-34-16-14-13-15-17-34)51(74)61-38(24-29(3)4)49(72)59-37(20-23-57)48(71)65-44(31(7)8)52(75)63-39(25-30(5)6)50(73)64-41(28-67)54(77)78-42/h13-17,29-33,35-42,44-45,67H,11-12,18-28,55-57H2,1-10H3,(H,58,68)(H,59,72)(H,60,76)(H,61,74)(H,62,69)(H,63,75)(H,64,73)(H,65,71)(H,66,70)

> <INCHI_KEY>
NPQJTPHMCZYCNP-UHFFFAOYSA-N

> <FORMULA>
C54H92N12O12

> <MOLECULAR_WEIGHT>
1101.3815

> <EXACT_MASS>
1100.695766468

> <JCHEM_ACCEPTOR_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
120.49905632396965

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4Z,7Z,10Z,13Z,16E,19Z,22Z,25Z,28Z)-12,21,27-tris(2-aminoethyl)-18-benzyl-24,31-bis(butan-2-yl)-5,8,11,14,17,20,23,26,29-nonahydroxy-3-(hydroxymethyl)-6,15-bis(2-methylpropyl)-9-(propan-2-yl)-1-oxa-4,7,10,13,16,19,22,25,28-nonaazacyclohentriaconta-4,7,10,13,16,19,22,25,28-nonaen-2-one

> <ALOGPS_LOGP>
1.81

> <JCHEM_LOGP>
-1.0557113256863124

> <ALOGPS_LOGS>
-4.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
5.199907646217931

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.766879658657988

> <JCHEM_PKA_STRONGEST_BASIC>
10.626634039502887

> <JCHEM_POLAR_SURFACE_AREA>
417.90000000000015

> <JCHEM_REFRACTIVITY>
294.2422999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.02e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4Z,7Z,10Z,13Z,16E,19Z,22Z,25Z,28Z)-12,21,27-tris(2-aminoethyl)-18-benzyl-5,8,11,14,17,20,23,26,29-nonahydroxy-3-(hydroxymethyl)-9-isopropyl-6,15-bis(2-methylpropyl)-24,31-bis(sec-butyl)-1-oxa-4,7,10,13,16,19,22,25,28-nonaazacyclohentriaconta-4,7,10,13,16,19,22,25,28-nonaen-2-one

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0030527 (Permetin A)

HMDB0030527
     RDKit          3D
Permetin A
170171  0  0  0  0  0  0  0  0999 V2000
    8.1838   -4.3801   -0.8684 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5563   -2.4891   -0.7629 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8300   -2.0394   -2.1523 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3647   -1.9303   -0.0858 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0209   -2.4272   -0.4388 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.4383   -3.9454    2.9594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6628   -2.4360    3.3040 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6430    0.2879   -0.4899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4607    0.8812   -2.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.8896    0.3158   -0.8891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8483   -1.1357   -1.1796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6004   -3.2976   -2.2890 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.5386    4.4088    1.5125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8510    3.5739   -0.2386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8309    5.1040   -0.5104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7444    4.8678    1.0328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6147    2.9352    2.1151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0801    2.1941    2.5568 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7496    4.2267    3.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7511    5.6229    0.6436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8682    5.6779   -1.7645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2960    4.5653   -1.7731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8674    7.0532   -1.7248 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8336    6.8018    0.8163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2146    1.7327   -0.0552 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7713    5.0677   -0.5089 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1009    6.6060    1.5284 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8939    7.9300    1.8046 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5959    7.5378    0.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7207    6.3821    1.6292 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3924    6.3820   -1.4815 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0621    7.9120   -0.9276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6466    7.5585   -0.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0292    4.9563    3.5512 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8046    2.8424   -0.1463 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5819    4.0973   -1.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0551    4.9237   -1.2128 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7907    6.6489    0.5027 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1054    4.7620    0.7971 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3252    6.5069    0.9135 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2201    5.7880    2.0756 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2901    7.6179   -0.9169 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2487    6.5919   -1.9309 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9528    6.0447   -1.4991 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4094    2.9905    3.3310 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9316    2.1997   -0.9135 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1749    0.1717   -0.5696 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5326    0.0433    1.1156 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9451    2.2857    0.0564 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for HMDB0030527 (Permetin A)

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      27.119  -5.036   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      15.493  -1.519   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.169  13.279   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.607  15.525   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      26.435   4.144   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      24.996   1.897   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      21.318   9.004   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      22.544   6.635   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      24.218  -6.069   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      15.635   1.557   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      25.946  -4.038   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      16.861  -0.811   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.717   3.809   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.221   4.138   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.679   4.947   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      13.688   5.606   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      11.146   6.414   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      18.072  -3.150   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      14.409   3.926   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      20.092  11.373   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      17.968  -4.687   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      13.942   2.459   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      20.163  12.911   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      14.834  13.156   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      23.770   4.266   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      13.117   8.212   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      22.780  -4.998   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      24.925   0.359   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      13.537  13.987   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      25.067   3.436   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      21.247   7.466   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      24.495  -4.554   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      16.932   0.727   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      12.650   6.744   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      19.455  -2.472   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      15.777   4.634   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      18.724  10.665   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      14.763  11.618   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      22.402   3.558   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      14.621   8.541   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      23.558  -0.349   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      23.322  -3.557   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      21.241  -4.927   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      19.879   6.758   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      18.299   1.435   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      15.847   6.173   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      19.526  -0.934   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      18.653   9.127   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      16.060  10.788   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      22.332   2.020   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      13.324   9.372   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      21.176   5.927   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      17.003   2.265   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      24.855  -1.179   0.000  0.00  0.00           C+0
HETATM   55  N   UNK     0      16.585  -5.365   0.000  0.00  0.00           N+0
HETATM   56  N   UNK     0      12.438   2.129   0.000  0.00  0.00           N+0
HETATM   57  N   UNK     0      21.530  13.619   0.000  0.00  0.00           N+0
HETATM   58  N   UNK     0      20.833  -3.442   0.000  0.00  0.00           N+0
HETATM   59  N   UNK     0      17.427  11.495   0.000  0.00  0.00           N+0
HETATM   60  N   UNK     0      17.073   3.804   0.000  0.00  0.00           N+0
HETATM   61  N   UNK     0      13.395  10.910   0.000  0.00  0.00           N+0
HETATM   62  N   UNK     0      14.550   7.003   0.000  0.00  0.00           N+0
HETATM   63  N   UNK     0      21.106   4.389   0.000  0.00  0.00           N+0
HETATM   64  N   UNK     0      23.629   1.190   0.000  0.00  0.00           N+0
HETATM   65  N   UNK     0      19.950   8.296   0.000  0.00  0.00           N+0
HETATM   66  N   UNK     0      18.229  -0.104   0.000  0.00  0.00           N+0
HETATM   67  O   UNK     0      26.366   0.300   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0      20.280  -6.130   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0      17.215   6.880   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0      20.893  -0.226   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0      17.286   8.419   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0      15.989   9.249   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0      20.964   1.312   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0      11.957   8.664   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0      22.699   5.696   0.000  0.00  0.00           O+0
HETATM   76  O   UNK     0      15.480   2.496   0.000  0.00  0.00           O+0
HETATM   77  O   UNK     0      26.222  -0.471   0.000  0.00  0.00           O+0
HETATM   78  O   UNK     0      24.784  -2.718   0.000  0.00  0.00           O+0
CONECT    1   11                                                            
CONECT    2   12                                                            
CONECT    3   29                                                            
CONECT    4   29                                                            
CONECT    5   30                                                            
CONECT    6   30                                                            
CONECT    7   31                                                            
CONECT    8   31                                                            
CONECT    9   32                                                            
CONECT   10   33                                                            
CONECT   11    1   32                                                       
CONECT   12    2   33                                                       
CONECT   13   14   15                                                       
CONECT   14   13   16                                                       
CONECT   15   13   17                                                       
CONECT   16   14   34                                                       
CONECT   17   15   34                                                       
CONECT   18   21   35                                                       
CONECT   19   22   36                                                       
CONECT   20   23   37                                                       
CONECT   21   18   55                                                       
CONECT   22   19   56                                                       
CONECT   23   20   57                                                       
CONECT   24   29   38                                                       
CONECT   25   30   39                                                       
CONECT   26   34   40                                                       
CONECT   27   42   43                                                       
CONECT   28   41   67                                                       
CONECT   29    3    4   24                                                  
CONECT   30    5    6   25                                                  
CONECT   31    7    8   44                                                  
CONECT   32    9   11   42                                                  
CONECT   33   10   12   45                                                  
CONECT   34   16   17   26                                                  
CONECT   35   18   47   58                                                  
CONECT   36   19   46   60                                                  
CONECT   37   20   48   59                                                  
CONECT   38   24   49   61                                                  
CONECT   39   25   50   63                                                  
CONECT   40   26   51   62                                                  
CONECT   41   28   54   64                                                  
CONECT   42   27   32   78                                                  
CONECT   43   27   58   68                                                  
CONECT   44   31   52   65                                                  
CONECT   45   33   53   66                                                  
CONECT   46   36   62   69                                                  
CONECT   47   35   66   70                                                  
CONECT   48   37   65   71                                                  
CONECT   49   38   59   72                                                  
CONECT   50   39   64   73                                                  
CONECT   51   40   61   74                                                  
CONECT   52   44   63   75                                                  
CONECT   53   45   60   76                                                  
CONECT   54   41   77   78                                                  
CONECT   55   21                                                            
CONECT   56   22                                                            
CONECT   57   23                                                            
CONECT   58   35   43                                                       
CONECT   59   37   49                                                       
CONECT   60   36   53                                                       
CONECT   61   38   51                                                       
CONECT   62   40   46                                                       
CONECT   63   39   52                                                       
CONECT   64   41   50                                                       
CONECT   65   44   48                                                       
CONECT   66   45   47                                                       
CONECT   67   28                                                            
CONECT   68   43                                                            
CONECT   69   46                                                            
CONECT   70   47                                                            
CONECT   71   48                                                            
CONECT   72   49                                                            
CONECT   73   50                                                            
CONECT   74   51                                                            
CONECT   75   52                                                            
CONECT   76   53                                                            
CONECT   77   54                                                            
CONECT   78   42   54                                                       
MASTER        0    0    0    0    0    0    0    0   78    0  158    0
END
Download

3D PDB for HMDB0030527 (Permetin A)

COMPND    HMDB0030527
HETATM    1  C1  UNL     1       8.184  -4.380  -0.868  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.727  -3.982  -0.550  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.556  -2.489  -0.763  1.00  0.00           C  
HETATM    4  C4  UNL     1       6.830  -2.039  -2.152  1.00  0.00           C  
HETATM    5  C5  UNL     1       5.365  -1.930  -0.086  1.00  0.00           C  
HETATM    6  C6  UNL     1       4.021  -2.427  -0.439  1.00  0.00           C  
HETATM    7  C7  UNL     1       3.868  -3.519  -1.381  1.00  0.00           C  
HETATM    8  O1  UNL     1       4.248  -3.304  -2.708  1.00  0.00           O  
HETATM    9  N1  UNL     1       3.417  -4.646  -1.101  1.00  0.00           N  
HETATM   10  C8  UNL     1       2.922  -5.324   0.031  1.00  0.00           C  
HETATM   11  C9  UNL     1       3.965  -5.702   1.024  1.00  0.00           C  
HETATM   12  C10 UNL     1       3.486  -6.459   2.222  1.00  0.00           C  
HETATM   13  N2  UNL     1       2.840  -7.706   1.767  1.00  0.00           N  
HETATM   14  C11 UNL     1       1.692  -4.710   0.592  1.00  0.00           C  
HETATM   15  O2  UNL     1       1.835  -4.224   1.914  1.00  0.00           O  
HETATM   16  N3  UNL     1       0.606  -4.582   0.051  1.00  0.00           N  
HETATM   17  C12 UNL     1      -0.157  -4.791  -1.083  1.00  0.00           C  
HETATM   18  C13 UNL     1      -0.920  -6.082  -1.185  1.00  0.00           C  
HETATM   19  C14 UNL     1      -0.016  -7.291  -1.175  1.00  0.00           C  
HETATM   20  C15 UNL     1      -1.632  -6.117  -2.516  1.00  0.00           C  
HETATM   21  C16 UNL     1      -2.414  -7.420  -2.639  1.00  0.00           C  
HETATM   22  C17 UNL     1      -0.981  -3.589  -1.332  1.00  0.00           C  
HETATM   23  O3  UNL     1      -0.456  -2.737  -2.345  1.00  0.00           O  
HETATM   24  N4  UNL     1      -2.035  -3.190  -0.826  1.00  0.00           N  
HETATM   25  C18 UNL     1      -2.956  -3.611   0.171  1.00  0.00           C  
HETATM   26  C19 UNL     1      -2.447  -3.465   1.573  1.00  0.00           C  
HETATM   27  C20 UNL     1      -3.425  -3.951   2.597  1.00  0.00           C  
HETATM   28  N5  UNL     1      -4.669  -3.282   2.685  1.00  0.00           N  
HETATM   29  C21 UNL     1      -4.243  -2.807   0.066  1.00  0.00           C  
HETATM   30  O4  UNL     1      -5.348  -3.641   0.251  1.00  0.00           O  
HETATM   31  N6  UNL     1      -4.163  -1.639  -0.152  1.00  0.00           N  
HETATM   32  C22 UNL     1      -4.595  -0.344  -0.376  1.00  0.00           C  
HETATM   33  C23 UNL     1      -5.330  -0.151  -1.699  1.00  0.00           C  
HETATM   34  C24 UNL     1      -6.536  -0.993  -1.827  1.00  0.00           C  
HETATM   35  C25 UNL     1      -7.774  -0.623  -1.378  1.00  0.00           C  
HETATM   36  C26 UNL     1      -8.866  -1.444  -1.543  1.00  0.00           C  
HETATM   37  C27 UNL     1      -8.754  -2.679  -2.171  1.00  0.00           C  
HETATM   38  C28 UNL     1      -7.517  -3.063  -2.626  1.00  0.00           C  
HETATM   39  C29 UNL     1      -6.410  -2.240  -2.463  1.00  0.00           C  
HETATM   40  C30 UNL     1      -5.371   0.129   0.790  1.00  0.00           C  
HETATM   41  O5  UNL     1      -6.053  -0.723   1.679  1.00  0.00           O  
HETATM   42  N7  UNL     1      -5.440   1.356   1.021  1.00  0.00           N  
HETATM   43  C31 UNL     1      -4.862   2.459   0.301  1.00  0.00           C  
HETATM   44  C32 UNL     1      -6.126   3.176  -0.224  1.00  0.00           C  
HETATM   45  C33 UNL     1      -7.005   3.648   0.891  1.00  0.00           C  
HETATM   46  C34 UNL     1      -8.196   4.344   0.203  1.00  0.00           C  
HETATM   47  C35 UNL     1      -7.644   2.527   1.691  1.00  0.00           C  
HETATM   48  C36 UNL     1      -4.135   3.416   1.196  1.00  0.00           C  
HETATM   49  O6  UNL     1      -4.672   3.417   2.519  1.00  0.00           O  
HETATM   50  N8  UNL     1      -3.202   4.156   0.979  1.00  0.00           N  
HETATM   51  C37 UNL     1      -2.249   4.688   0.140  1.00  0.00           C  
HETATM   52  C38 UNL     1      -2.707   5.292  -1.166  1.00  0.00           C  
HETATM   53  C39 UNL     1      -3.602   6.464  -0.819  1.00  0.00           C  
HETATM   54  N9  UNL     1      -4.733   6.155  -0.024  1.00  0.00           N  
HETATM   55  C40 UNL     1      -1.093   3.818  -0.126  1.00  0.00           C  
HETATM   56  O7  UNL     1      -1.417   2.531  -0.615  1.00  0.00           O  
HETATM   57  N10 UNL     1       0.058   4.136   0.048  1.00  0.00           N  
HETATM   58  C41 UNL     1       1.074   4.971   0.404  1.00  0.00           C  
HETATM   59  C42 UNL     1       0.740   6.437   0.671  1.00  0.00           C  
HETATM   60  C43 UNL     1       2.079   7.091   1.070  1.00  0.00           C  
HETATM   61  C44 UNL     1       0.360   7.100  -0.612  1.00  0.00           C  
HETATM   62  C45 UNL     1       2.022   4.505   1.468  1.00  0.00           C  
HETATM   63  O8  UNL     1       1.475   4.637   2.767  1.00  0.00           O  
HETATM   64  N11 UNL     1       3.116   4.065   1.312  1.00  0.00           N  
HETATM   65  C46 UNL     1       4.182   3.681   0.523  1.00  0.00           C  
HETATM   66  C47 UNL     1       4.804   4.642  -0.428  1.00  0.00           C  
HETATM   67  C48 UNL     1       5.421   5.876   0.078  1.00  0.00           C  
HETATM   68  C49 UNL     1       6.571   5.672   1.048  1.00  0.00           C  
HETATM   69  C50 UNL     1       6.056   6.560  -1.153  1.00  0.00           C  
HETATM   70  C51 UNL     1       5.218   2.992   1.368  1.00  0.00           C  
HETATM   71  O9  UNL     1       5.175   3.344   2.745  1.00  0.00           O  
HETATM   72  N12 UNL     1       6.094   2.177   1.055  1.00  0.00           N  
HETATM   73  C52 UNL     1       6.534   1.533  -0.131  1.00  0.00           C  
HETATM   74  C53 UNL     1       7.791   0.731   0.289  1.00  0.00           C  
HETATM   75  O10 UNL     1       8.706   1.658   0.783  1.00  0.00           O  
HETATM   76  C54 UNL     1       5.510   0.554  -0.674  1.00  0.00           C  
HETATM   77  O11 UNL     1       4.979   0.968  -1.744  1.00  0.00           O  
HETATM   78  O12 UNL     1       5.319  -0.554   0.017  1.00  0.00           O  
HETATM   79  H1  UNL     1       8.462  -3.967  -1.858  1.00  0.00           H  
HETATM   80  H2  UNL     1       8.220  -5.470  -0.943  1.00  0.00           H  
HETATM   81  H3  UNL     1       8.880  -3.956  -0.125  1.00  0.00           H  
HETATM   82  H4  UNL     1       6.137  -4.606  -1.235  1.00  0.00           H  
HETATM   83  H5  UNL     1       6.607  -4.209   0.525  1.00  0.00           H  
HETATM   84  H6  UNL     1       7.443  -2.071  -0.153  1.00  0.00           H  
HETATM   85  H7  UNL     1       6.113  -1.340  -2.593  1.00  0.00           H  
HETATM   86  H8  UNL     1       6.964  -2.961  -2.792  1.00  0.00           H  
HETATM   87  H9  UNL     1       7.830  -1.524  -2.275  1.00  0.00           H  
HETATM   88  H10 UNL     1       5.514  -2.273   1.021  1.00  0.00           H  
HETATM   89  H11 UNL     1       3.434  -1.500  -0.808  1.00  0.00           H  
HETATM   90  H12 UNL     1       3.456  -2.620   0.534  1.00  0.00           H  
HETATM   91  H13 UNL     1       4.472  -4.027  -3.354  1.00  0.00           H  
HETATM   92  H14 UNL     1       2.548  -6.329  -0.374  1.00  0.00           H  
HETATM   93  H15 UNL     1       4.454  -4.778   1.409  1.00  0.00           H  
HETATM   94  H16 UNL     1       4.727  -6.372   0.530  1.00  0.00           H  
HETATM   95  H17 UNL     1       4.383  -6.845   2.791  1.00  0.00           H  
HETATM   96  H18 UNL     1       2.784  -5.952   2.872  1.00  0.00           H  
HETATM   97  H19 UNL     1       3.507  -8.231   1.158  1.00  0.00           H  
HETATM   98  H20 UNL     1       2.688  -8.334   2.607  1.00  0.00           H  
HETATM   99  H21 UNL     1       1.069  -4.325   2.559  1.00  0.00           H  
HETATM  100  H22 UNL     1       0.578  -4.858  -1.967  1.00  0.00           H  
HETATM  101  H23 UNL     1      -1.622  -6.266  -0.343  1.00  0.00           H  
HETATM  102  H24 UNL     1       0.436  -7.495  -0.186  1.00  0.00           H  
HETATM  103  H25 UNL     1      -0.667  -8.169  -1.393  1.00  0.00           H  
HETATM  104  H26 UNL     1       0.702  -7.230  -2.008  1.00  0.00           H  
HETATM  105  H27 UNL     1      -2.380  -5.307  -2.620  1.00  0.00           H  
HETATM  106  H28 UNL     1      -0.924  -6.024  -3.355  1.00  0.00           H  
HETATM  107  H29 UNL     1      -2.727  -7.825  -1.668  1.00  0.00           H  
HETATM  108  H30 UNL     1      -1.752  -8.165  -3.122  1.00  0.00           H  
HETATM  109  H31 UNL     1      -3.334  -7.270  -3.248  1.00  0.00           H  
HETATM  110  H32 UNL     1      -0.225  -1.800  -2.051  1.00  0.00           H  
HETATM  111  H33 UNL     1      -3.240  -4.666  -0.045  1.00  0.00           H  
HETATM  112  H34 UNL     1      -1.515  -4.060   1.733  1.00  0.00           H  
HETATM  113  H35 UNL     1      -2.230  -2.398   1.832  1.00  0.00           H  
HETATM  114  H36 UNL     1      -3.681  -5.052   2.416  1.00  0.00           H  
HETATM  115  H37 UNL     1      -2.967  -3.990   3.624  1.00  0.00           H  
HETATM  116  H38 UNL     1      -5.438  -3.945   2.959  1.00  0.00           H  
HETATM  117  H39 UNL     1      -4.663  -2.436   3.304  1.00  0.00           H  
HETATM  118  H40 UNL     1      -5.573  -4.236  -0.554  1.00  0.00           H  
HETATM  119  H41 UNL     1      -3.643   0.288  -0.490  1.00  0.00           H  
HETATM  120  H42 UNL     1      -5.461   0.881  -2.003  1.00  0.00           H  
HETATM  121  H43 UNL     1      -4.586  -0.560  -2.458  1.00  0.00           H  
HETATM  122  H44 UNL     1      -7.890   0.316  -0.889  1.00  0.00           H  
HETATM  123  H45 UNL     1      -9.848  -1.136  -1.180  1.00  0.00           H  
HETATM  124  H46 UNL     1      -9.600  -3.298  -2.289  1.00  0.00           H  
HETATM  125  H47 UNL     1      -7.368  -4.013  -3.126  1.00  0.00           H  
HETATM  126  H48 UNL     1      -5.468  -2.590  -2.841  1.00  0.00           H  
HETATM  127  H49 UNL     1      -6.931  -0.435   2.090  1.00  0.00           H  
HETATM  128  H50 UNL     1      -4.196   2.231  -0.510  1.00  0.00           H  
HETATM  129  H51 UNL     1      -6.738   2.401  -0.767  1.00  0.00           H  
HETATM  130  H52 UNL     1      -5.947   3.951  -0.934  1.00  0.00           H  
HETATM  131  H53 UNL     1      -6.539   4.409   1.513  1.00  0.00           H  
HETATM  132  H54 UNL     1      -8.851   3.574  -0.239  1.00  0.00           H  
HETATM  133  H55 UNL     1      -7.831   5.104  -0.510  1.00  0.00           H  
HETATM  134  H56 UNL     1      -8.744   4.868   1.033  1.00  0.00           H  
HETATM  135  H57 UNL     1      -8.615   2.935   2.115  1.00  0.00           H  
HETATM  136  H58 UNL     1      -7.080   2.194   2.557  1.00  0.00           H  
HETATM  137  H59 UNL     1      -7.970   1.723   1.016  1.00  0.00           H  
HETATM  138  H60 UNL     1      -4.750   4.227   3.083  1.00  0.00           H  
HETATM  139  H61 UNL     1      -1.751   5.623   0.644  1.00  0.00           H  
HETATM  140  H62 UNL     1      -1.868   5.678  -1.764  1.00  0.00           H  
HETATM  141  H63 UNL     1      -3.296   4.565  -1.773  1.00  0.00           H  
HETATM  142  H64 UNL     1      -3.867   7.053  -1.725  1.00  0.00           H  
HETATM  143  H65 UNL     1      -2.964   7.172  -0.208  1.00  0.00           H  
HETATM  144  H66 UNL     1      -5.603   6.286  -0.574  1.00  0.00           H  
HETATM  145  H67 UNL     1      -4.834   6.802   0.816  1.00  0.00           H  
HETATM  146  H68 UNL     1      -1.215   1.733  -0.055  1.00  0.00           H  
HETATM  147  H69 UNL     1       1.771   5.068  -0.509  1.00  0.00           H  
HETATM  148  H70 UNL     1       0.101   6.606   1.528  1.00  0.00           H  
HETATM  149  H71 UNL     1       1.894   7.930   1.805  1.00  0.00           H  
HETATM  150  H72 UNL     1       2.596   7.538   0.209  1.00  0.00           H  
HETATM  151  H73 UNL     1       2.721   6.382   1.629  1.00  0.00           H  
HETATM  152  H74 UNL     1       0.392   6.382  -1.482  1.00  0.00           H  
HETATM  153  H75 UNL     1       1.062   7.912  -0.928  1.00  0.00           H  
HETATM  154  H76 UNL     1      -0.647   7.558  -0.615  1.00  0.00           H  
HETATM  155  H77 UNL     1       2.029   4.956   3.551  1.00  0.00           H  
HETATM  156  H78 UNL     1       3.805   2.842  -0.146  1.00  0.00           H  
HETATM  157  H79 UNL     1       5.582   4.097  -1.004  1.00  0.00           H  
HETATM  158  H80 UNL     1       4.055   4.924  -1.213  1.00  0.00           H  
HETATM  159  H81 UNL     1       4.791   6.649   0.503  1.00  0.00           H  
HETATM  160  H82 UNL     1       7.105   4.762   0.797  1.00  0.00           H  
HETATM  161  H83 UNL     1       7.325   6.507   0.913  1.00  0.00           H  
HETATM  162  H84 UNL     1       6.220   5.788   2.076  1.00  0.00           H  
HETATM  163  H85 UNL     1       6.290   7.618  -0.917  1.00  0.00           H  
HETATM  164  H86 UNL     1       5.249   6.592  -1.931  1.00  0.00           H  
HETATM  165  H87 UNL     1       6.953   6.045  -1.499  1.00  0.00           H  
HETATM  166  H88 UNL     1       4.409   2.990   3.331  1.00  0.00           H  
HETATM  167  H89 UNL     1       6.932   2.200  -0.913  1.00  0.00           H  
HETATM  168  H90 UNL     1       8.175   0.172  -0.570  1.00  0.00           H  
HETATM  169  H91 UNL     1       7.533   0.043   1.116  1.00  0.00           H  
HETATM  170  H92 UNL     1       8.945   2.286   0.056  1.00  0.00           H  
CONECT    1    2   79   80   81
CONECT    2    3   82   83
CONECT    3    4    5   84
CONECT    4   85   86   87
CONECT    5    6   78   88
CONECT    6    7   89   90
CONECT    7    8    9    9
CONECT    8   91
CONECT    9   10
CONECT   10   11   14   92
CONECT   11   12   93   94
CONECT   12   13   95   96
CONECT   13   97   98
CONECT   14   15   16   16
CONECT   15   99
CONECT   16   17
CONECT   17   18   22  100
CONECT   18   19   20  101
CONECT   19  102  103  104
CONECT   20   21  105  106
CONECT   21  107  108  109
CONECT   22   23   24   24
CONECT   23  110
CONECT   24   25
CONECT   25   26   29  111
CONECT   26   27  112  113
CONECT   27   28  114  115
CONECT   28  116  117
CONECT   29   30   31   31
CONECT   30  118
CONECT   31   32
CONECT   32   33   40  119
CONECT   33   34  120  121
CONECT   34   35   35   39
CONECT   35   36  122
CONECT   36   37   37  123
CONECT   37   38  124
CONECT   38   39   39  125
CONECT   39  126
CONECT   40   41   42   42
CONECT   41  127
CONECT   42   43
CONECT   43   44   48  128
CONECT   44   45  129  130
CONECT   45   46   47  131
CONECT   46  132  133  134
CONECT   47  135  136  137
CONECT   48   49   50   50
CONECT   49  138
CONECT   50   51
CONECT   51   52   55  139
CONECT   52   53  140  141
CONECT   53   54  142  143
CONECT   54  144  145
CONECT   55   56   57   57
CONECT   56  146
CONECT   57   58
CONECT   58   59   62  147
CONECT   59   60   61  148
CONECT   60  149  150  151
CONECT   61  152  153  154
CONECT   62   63   64   64
CONECT   63  155
CONECT   64   65
CONECT   65   66   70  156
CONECT   66   67  157  158
CONECT   67   68   69  159
CONECT   68  160  161  162
CONECT   69  163  164  165
CONECT   70   71   72   72
CONECT   71  166
CONECT   72   73
CONECT   73   74   76  167
CONECT   74   75  168  169
CONECT   75  170
CONECT   76   77   77   78
END
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SMILES for HMDB0030527 (Permetin A)

CCC(C)C1C\C(O)=N\C(CCN)\C(O)=N\C(C(C)CC)\C(O)=N\C(CCN)\C(O)=N\C(CC2=CC=CC=C2)\C(O)=N/C(CC(C)C)\C(O)=N\C(CCN)\C(O)=N\C(C(C)C)\C(O)=N\C(CC(C)C)\C(O)=N\C(CO)C(=O)O1
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INCHI for HMDB0030527 (Permetin A)

InChI=1S/C54H92N12O12/c1-11-32(9)42-27-43(68)58-35(18-21-55)47(70)66-45(33(10)12-2)53(76)60-36(19-22-56)46(69)62-40(26-34-16-14-13-15-17-34)51(74)61-38(24-29(3)4)49(72)59-37(20-23-57)48(71)65-44(31(7)8)52(75)63-39(25-30(5)6)50(73)64-41(28-67)54(77)78-42/h13-17,29-33,35-42,44-45,67H,11-12,18-28,55-57H2,1-10H3,(H,58,68)(H,59,72)(H,60,76)(H,61,74)(H,62,69)(H,63,75)(H,64,73)(H,65,71)(H,66,70)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
9-L-Serinepolypeptin aHMDB
9-L-Serinepolypeptin a, 9ciHMDB
Antibiotic NLF-IIHMDB
NLF-IIHMDB
Permycin aHMDB
Polypeptin a, 9-L-serineHMDB
Permetin aMeSH
Chemical FormulaC54H92N12O12
Average Molecular Weight1101.3815
Monoisotopic Molecular Weight1100.695766468
IUPAC Name(4Z,7Z,10Z,13Z,16E,19Z,22Z,25Z,28Z)-12,21,27-tris(2-aminoethyl)-18-benzyl-24,31-bis(butan-2-yl)-5,8,11,14,17,20,23,26,29-nonahydroxy-3-(hydroxymethyl)-6,15-bis(2-methylpropyl)-9-(propan-2-yl)-1-oxa-4,7,10,13,16,19,22,25,28-nonaazacyclohentriaconta-4,7,10,13,16,19,22,25,28-nonaen-2-one
Traditional Name(4Z,7Z,10Z,13Z,16E,19Z,22Z,25Z,28Z)-12,21,27-tris(2-aminoethyl)-18-benzyl-5,8,11,14,17,20,23,26,29-nonahydroxy-3-(hydroxymethyl)-9-isopropyl-6,15-bis(2-methylpropyl)-24,31-bis(sec-butyl)-1-oxa-4,7,10,13,16,19,22,25,28-nonaazacyclohentriaconta-4,7,10,13,16,19,22,25,28-nonaen-2-one
CAS Registry Number71888-70-5
SMILES
CCC(C)C1C\C(O)=N\C(CCN)\C(O)=N\C(C(C)CC)\C(O)=N\C(CCN)\C(O)=N\C(CC2=CC=CC=C2)\C(O)=N/C(CC(C)C)\C(O)=N\C(CCN)\C(O)=N\C(C(C)C)\C(O)=N\C(CC(C)C)\C(O)=N\C(CO)C(=O)O1
InChI Identifier
InChI=1S/C54H92N12O12/c1-11-32(9)42-27-43(68)58-35(18-21-55)47(70)66-45(33(10)12-2)53(76)60-36(19-22-56)46(69)62-40(26-34-16-14-13-15-17-34)51(74)61-38(24-29(3)4)49(72)59-37(20-23-57)48(71)65-44(31(7)8)52(75)63-39(25-30(5)6)50(73)64-41(28-67)54(77)78-42/h13-17,29-33,35-42,44-45,67H,11-12,18-28,55-57H2,1-10H3,(H,58,68)(H,59,72)(H,60,76)(H,61,74)(H,62,69)(H,63,75)(H,64,73)(H,65,71)(H,66,70)
InChI KeyNPQJTPHMCZYCNP-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassPeptidomimetics
Sub ClassDepsipeptides
Direct ParentCyclic depsipeptides
Alternative Parents
Substituents
  • Cyclic depsipeptide
  • Macrolide lactam
  • Alpha-amino acid ester
  • Macrolactam
  • Macrolide
  • Alpha-amino acid or derivatives
  • Monocyclic benzene moiety
  • Benzenoid
  • Amino acid or derivatives
  • Secondary carboxylic acid amide
  • Carboxamide group
  • Carboxylic acid ester
  • Lactam
  • Lactone
  • Azacycle
  • Organoheterocyclic compound
  • Carboxylic acid derivative
  • Oxacycle
  • Monocarboxylic acid or derivatives
  • Organonitrogen compound
  • Organooxygen compound
  • Organopnictogen compound
  • Primary alcohol
  • Organic oxygen compound
  • Primary amine
  • Carbonyl group
  • Alcohol
  • Organic oxide
  • Hydrocarbon derivative
  • Amine
  • Primary aliphatic amine
  • Organic nitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point210 - 220 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.04 g/LALOGPS
logP1.81ALOGPS
logP-1.1ChemAxon
logS-4.4ALOGPS
pKa (Strongest Acidic)4.77ChemAxon
pKa (Strongest Basic)10.63ChemAxon
Physiological Charge2ChemAxon
Hydrogen Acceptor Count23ChemAxon
Hydrogen Donor Count13ChemAxon
Polar Surface Area417.9 ŲChemAxon
Rotatable Bond Count18ChemAxon
Refractivity294.24 m³·mol⁻¹ChemAxon
Polarizability120.5 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+351.64830932474
DeepCCS[M-H]-349.92430932474
DeepCCS[M-2H]-383.95630932474
DeepCCS[M+Na]+357.97730932474
AllCCS[M+H]+349.032859911
AllCCS[M+H-H2O]+349.432859911
AllCCS[M+NH4]+348.732859911
AllCCS[M+Na]+348.632859911
AllCCS[M-H]-259.432859911
AllCCS[M+Na-2H]-265.732859911
AllCCS[M+HCOO]-272.632859911

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Permetin A 10V, Positive-QTOFsplash10-00lr-9100000000-cb2813a75667281b1ce32017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Permetin A 20V, Positive-QTOFsplash10-014i-9000000000-da67652836a6322d2e4b2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Permetin A 40V, Positive-QTOFsplash10-014i-9000000000-7c5e89b2c0593241701d2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Permetin A 10V, Negative-QTOFsplash10-000t-9000000000-9bc2a67830b18f2f0a072017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Permetin A 20V, Negative-QTOFsplash10-0f89-9000000000-312b744e8635e80487962017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Permetin A 40V, Negative-QTOFsplash10-0fal-9000000000-ff172342eff114a4af752017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Permetin A 10V, Positive-QTOFsplash10-0udi-4900000000-4cbeddb7109ce802830c2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Permetin A 20V, Positive-QTOFsplash10-00lr-9000000000-a63d0ac3f520adb881132021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Permetin A 40V, Positive-QTOFsplash10-004i-9000000000-772f8eb5f4d4b5f2f11a2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Permetin A 10V, Negative-QTOFsplash10-0002-9000000000-bdcbe7b1aa295e578cb02021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Permetin A 20V, Negative-QTOFsplash10-0002-9000000000-84f2ea04c52dc02a0c772021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Permetin A 40V, Negative-QTOFsplash10-0ufu-9000000002-2295bb957e940e6ad89f2021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB002399
KNApSAcK IDC00018214
Chemspider ID151019
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound172928
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .