NP-MRD: Showing NP-Card for Aseanostatin P1 (NP0006220)

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Record Information

Version

2.0

Created at

2020-12-09 03:15:03 UTC

Updated at

2021-08-19 23:59:39 UTC

NP-MRD ID

NP0006220

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Aseanostatin P1

Provided By

NPAtlas

Description

12-Methyltridecanoic acid, also known as 12-methyltridecancarbonsaeure or aseanostatin P1, belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms. Aseanostatin P1 is found in Agelas conifera, Antirrhinum majus, bacterium and Pseudo-nitzschia multistriata. Aseanostatin P1 was first documented in 1991 (PMID: 1648056). Based on a literature review very few articles have been published on 12-Methyltridecanoic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI

  Mrv1652306242118263D          

 44 43  0  0  0  0            999 V2000
    5.4453    0.2500   -0.5330 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5610   -0.5516    0.3661 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2959   -1.8988   -0.2209 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2852    0.1773    0.7450 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4549    0.5265   -0.4722 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2175    1.2442    0.0206 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3172    1.6371   -1.1317 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9137    2.3511   -0.6433 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7151    1.4708    0.2904 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1729    0.1922   -0.3803 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9527   -0.5945    0.6359 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4716   -1.8961    0.1050 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3898   -1.7565   -1.0594 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6019   -0.9620   -0.7720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4211   -0.8052   -1.7176 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9044   -0.3854    0.4336 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2514    0.1259   -1.6006 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4267    1.3227   -0.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4960   -0.0902   -0.3561 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1160   -0.7088    1.3232 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2554   -1.8440   -1.3409 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1016   -2.6390    0.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3145   -2.2888    0.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6751   -0.4985    1.3645 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4904    1.1007    1.2918 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0106    1.2530   -1.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1590   -0.3592   -1.0475 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4600    2.0926    0.6720 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6423    0.4905    0.6286 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0389    0.7713   -1.7466 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8948    2.3255   -1.7781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6545    3.2657   -0.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5847    2.6492   -1.4635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6347    2.0069    0.6030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1609    1.2338    1.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2416   -0.3823   -0.6566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7505    0.4484   -1.2743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7104    0.0382    1.1168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2199   -0.8576    1.4547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6154   -2.5114   -0.1922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0145   -2.4113    0.9169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8772   -1.3527   -1.9699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7318   -2.7736   -1.3463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1703    0.5940    0.4630 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
  1 17  1  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
  3 23  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 16 44  1  0  0  0  0
M  END

     RDKit          3D

 44 43  0  0  0  0  0  0  0  0999 V2000
    5.4453    0.2500   -0.5330 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5610   -0.5516    0.3661 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2959   -1.8988   -0.2209 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2852    0.1773    0.7450 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4549    0.5265   -0.4722 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2175    1.2442    0.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3172    1.6371   -1.1317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9137    2.3511   -0.6433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7151    1.4708    0.2904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1729    0.1922   -0.3803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9527   -0.5945    0.6359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4716   -1.8961    0.1050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3898   -1.7565   -1.0594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6019   -0.9620   -0.7720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4211   -0.8052   -1.7176 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9044   -0.3854    0.4336 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2514    0.1259   -1.6006 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4267    1.3227   -0.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4960   -0.0902   -0.3561 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1160   -0.7088    1.3232 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2554   -1.8440   -1.3409 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1016   -2.6390    0.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3145   -2.2888    0.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6751   -0.4985    1.3645 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4904    1.1007    1.2918 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0106    1.2530   -1.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1590   -0.3592   -1.0475 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4600    2.0926    0.6720 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6423    0.4905    0.6286 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0389    0.7713   -1.7466 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8948    2.3255   -1.7781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6545    3.2657   -0.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5847    2.6492   -1.4635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6347    2.0069    0.6030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1609    1.2338    1.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2416   -0.3823   -0.6566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7505    0.4484   -1.2743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7104    0.0382    1.1168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2199   -0.8576    1.4547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6154   -2.5114   -0.1922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0145   -2.4113    0.9169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8772   -1.3527   -1.9699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7318   -2.7736   -1.3463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1703    0.5940    0.4630 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  3 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
  5 27  1  0
  6 28  1  0
  6 29  1  0
  7 30  1  0
  7 31  1  0
  8 32  1  0
  8 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  0
 11 39  1  0
 12 40  1  0
 12 41  1  0
 13 42  1  0
 13 43  1  0
 16 44  1  0
M  END

  Mrv1652306242118263D          

 44 43  0  0  0  0            999 V2000
    5.4453    0.2500   -0.5330 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5610   -0.5516    0.3661 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2959   -1.8988   -0.2209 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2852    0.1773    0.7450 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4549    0.5265   -0.4722 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2175    1.2442    0.0206 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3172    1.6371   -1.1317 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9137    2.3511   -0.6433 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7151    1.4708    0.2904 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1729    0.1922   -0.3803 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9527   -0.5945    0.6359 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4716   -1.8961    0.1050 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3898   -1.7565   -1.0594 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6019   -0.9620   -0.7720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4211   -0.8052   -1.7176 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9044   -0.3854    0.4336 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2514    0.1259   -1.6006 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4267    1.3227   -0.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4960   -0.0902   -0.3561 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1160   -0.7088    1.3232 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2554   -1.8440   -1.3409 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1016   -2.6390    0.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3145   -2.2888    0.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6751   -0.4985    1.3645 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4904    1.1007    1.2918 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0106    1.2530   -1.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1590   -0.3592   -1.0475 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4600    2.0926    0.6720 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6423    0.4905    0.6286 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0389    0.7713   -1.7466 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8948    2.3255   -1.7781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6545    3.2657   -0.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5847    2.6492   -1.4635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6347    2.0069    0.6030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1609    1.2338    1.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2416   -0.3823   -0.6566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7505    0.4484   -1.2743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7104    0.0382    1.1168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2199   -0.8576    1.4547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6154   -2.5114   -0.1922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0145   -2.4113    0.9169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8772   -1.3527   -1.9699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7318   -2.7736   -1.3463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1703    0.5940    0.4630 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
  1 17  1  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
  3 23  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 16 44  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0006220

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C14H28O2/c1-13(2)11-9-7-5-3-4-6-8-10-12-14(15)16/h13H,3-12H2,1-2H3,(H,15,16)

> <INCHI_KEY>
YYVJAABUJYRQJO-UHFFFAOYSA-N

> <FORMULA>
C14H28O2

> <MOLECULAR_WEIGHT>
228.3709

> <EXACT_MASS>
228.20893014

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
29.829011335690723

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
12-methyltridecanoic acid

> <ALOGPS_LOGP>
5.85

> <JCHEM_LOGP>
5.209895879000001

> <ALOGPS_LOGS>
-5.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.952019655228562

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
67.82919999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.60e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
12-methyltridecanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 44 43  0  0  0  0  0  0  0  0999 V2000
    5.4453    0.2500   -0.5330 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5610   -0.5516    0.3661 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2959   -1.8988   -0.2209 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2852    0.1773    0.7450 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4549    0.5265   -0.4722 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2175    1.2442    0.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3172    1.6371   -1.1317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9137    2.3511   -0.6433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7151    1.4708    0.2904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1729    0.1922   -0.3803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9527   -0.5945    0.6359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4716   -1.8961    0.1050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3898   -1.7565   -1.0594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6019   -0.9620   -0.7720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4211   -0.8052   -1.7176 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9044   -0.3854    0.4336 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2514    0.1259   -1.6006 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4267    1.3227   -0.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4960   -0.0902   -0.3561 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1160   -0.7088    1.3232 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2554   -1.8440   -1.3409 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1016   -2.6390    0.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3145   -2.2888    0.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6751   -0.4985    1.3645 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4904    1.1007    1.2918 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0106    1.2530   -1.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1590   -0.3592   -1.0475 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4600    2.0926    0.6720 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6423    0.4905    0.6286 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0389    0.7713   -1.7466 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8948    2.3255   -1.7781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6545    3.2657   -0.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5847    2.6492   -1.4635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6347    2.0069    0.6030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1609    1.2338    1.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2416   -0.3823   -0.6566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7505    0.4484   -1.2743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7104    0.0382    1.1168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2199   -0.8576    1.4547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6154   -2.5114   -0.1922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0145   -2.4113    0.9169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8772   -1.3527   -1.9699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7318   -2.7736   -1.3463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1703    0.5940    0.4630 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  3 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
  5 27  1  0
  6 28  1  0
  6 29  1  0
  7 30  1  0
  7 31  1  0
  8 32  1  0
  8 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  0
 11 39  1  0
 12 40  1  0
 12 41  1  0
 13 42  1  0
 13 43  1  0
 16 44  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0       5.445   0.250  -0.533  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.561  -0.552   0.366  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.296  -1.899  -0.221  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.285   0.177   0.745  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.455   0.527  -0.472  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.218   1.244   0.021  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.317   1.637  -1.132  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.914   2.351  -0.643  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.715   1.471   0.290  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.173   0.192  -0.380  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.953  -0.595   0.636  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.472  -1.896   0.105  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.390  -1.757  -1.059  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.602  -0.962  -0.772  0.00  0.00           C+0
HETATM   15  O   UNK     0      -6.421  -0.805  -1.718  0.00  0.00           O+0
HETATM   16  O   UNK     0      -5.904  -0.385   0.434  0.00  0.00           O+0
HETATM   17  H   UNK     0       5.251   0.126  -1.601  0.00  0.00           H+0
HETATM   18  H   UNK     0       5.427   1.323  -0.239  0.00  0.00           H+0
HETATM   19  H   UNK     0       6.496  -0.090  -0.356  0.00  0.00           H+0
HETATM   20  H   UNK     0       5.116  -0.709   1.323  0.00  0.00           H+0
HETATM   21  H   UNK     0       4.255  -1.844  -1.341  0.00  0.00           H+0
HETATM   22  H   UNK     0       5.102  -2.639   0.003  0.00  0.00           H+0
HETATM   23  H   UNK     0       3.314  -2.289   0.104  0.00  0.00           H+0
HETATM   24  H   UNK     0       2.675  -0.499   1.365  0.00  0.00           H+0
HETATM   25  H   UNK     0       3.490   1.101   1.292  0.00  0.00           H+0
HETATM   26  H   UNK     0       3.011   1.253  -1.128  0.00  0.00           H+0
HETATM   27  H   UNK     0       2.159  -0.359  -1.048  0.00  0.00           H+0
HETATM   28  H   UNK     0       1.460   2.093   0.672  0.00  0.00           H+0
HETATM   29  H   UNK     0       0.642   0.491   0.629  0.00  0.00           H+0
HETATM   30  H   UNK     0       0.039   0.771  -1.747  0.00  0.00           H+0
HETATM   31  H   UNK     0       0.895   2.325  -1.778  0.00  0.00           H+0
HETATM   32  H   UNK     0      -0.655   3.266  -0.085  0.00  0.00           H+0
HETATM   33  H   UNK     0      -1.585   2.649  -1.464  0.00  0.00           H+0
HETATM   34  H   UNK     0      -2.635   2.007   0.603  0.00  0.00           H+0
HETATM   35  H   UNK     0      -1.161   1.234   1.226  0.00  0.00           H+0
HETATM   36  H   UNK     0      -1.242  -0.382  -0.657  0.00  0.00           H+0
HETATM   37  H   UNK     0      -2.751   0.448  -1.274  0.00  0.00           H+0
HETATM   38  H   UNK     0      -3.710   0.038   1.117  0.00  0.00           H+0
HETATM   39  H   UNK     0      -2.220  -0.858   1.455  0.00  0.00           H+0
HETATM   40  H   UNK     0      -2.615  -2.511  -0.192  0.00  0.00           H+0
HETATM   41  H   UNK     0      -4.014  -2.411   0.917  0.00  0.00           H+0
HETATM   42  H   UNK     0      -3.877  -1.353  -1.970  0.00  0.00           H+0
HETATM   43  H   UNK     0      -4.732  -2.774  -1.346  0.00  0.00           H+0
HETATM   44  H   UNK     0      -6.170   0.594   0.463  0.00  0.00           H+0
CONECT    1    2   17   18   19                                             
CONECT    2    1    3    4   20                                             
CONECT    3    2   21   22   23                                             
CONECT    4    2    5   24   25                                             
CONECT    5    4    6   26   27                                             
CONECT    6    5    7   28   29                                             
CONECT    7    6    8   30   31                                             
CONECT    8    7    9   32   33                                             
CONECT    9    8   10   34   35                                             
CONECT   10    9   11   36   37                                             
CONECT   11   10   12   38   39                                             
CONECT   12   11   13   40   41                                             
CONECT   13   12   14   42   43                                             
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   44                                                       
CONECT   17    1                                                            
CONECT   18    1                                                            
CONECT   19    1                                                            
CONECT   20    2                                                            
CONECT   21    3                                                            
CONECT   22    3                                                            
CONECT   23    3                                                            
CONECT   24    4                                                            
CONECT   25    4                                                            
CONECT   26    5                                                            
CONECT   27    5                                                            
CONECT   28    6                                                            
CONECT   29    6                                                            
CONECT   30    7                                                            
CONECT   31    7                                                            
CONECT   32    8                                                            
CONECT   33    8                                                            
CONECT   34    9                                                            
CONECT   35    9                                                            
CONECT   36   10                                                            
CONECT   37   10                                                            
CONECT   38   11                                                            
CONECT   39   11                                                            
CONECT   40   12                                                            
CONECT   41   12                                                            
CONECT   42   13                                                            
CONECT   43   13                                                            
CONECT   44   16                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   86    0
END

RDKit          3D

44 43  0  0  0  0  0  0  0  0999 V2000
    5.4453    0.2500   -0.5330 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5610   -0.5516    0.3661 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2959   -1.8988   -0.2209 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2852    0.1773    0.7450 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4549    0.5265   -0.4722 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2175    1.2442    0.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3172    1.6371   -1.1317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9137    2.3511   -0.6433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7151    1.4708    0.2904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1729    0.1922   -0.3803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9527   -0.5945    0.6359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4716   -1.8961    0.1050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3898   -1.7565   -1.0594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6019   -0.9620   -0.7720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4211   -0.8052   -1.7176 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9044   -0.3854    0.4336 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2514    0.1259   -1.6006 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4267    1.3227   -0.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4960   -0.0902   -0.3561 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1160   -0.7088    1.3232 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2554   -1.8440   -1.3409 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1016   -2.6390    0.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3145   -2.2888    0.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6751   -0.4985    1.3645 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4904    1.1007    1.2918 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0106    1.2530   -1.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1590   -0.3592   -1.0475 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4600    2.0926    0.6720 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6423    0.4905    0.6286 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0389    0.7713   -1.7466 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8948    2.3255   -1.7781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6545    3.2657   -0.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5847    2.6492   -1.4635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6347    2.0069    0.6030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1609    1.2338    1.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2416   -0.3823   -0.6566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7505    0.4484   -1.2743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7104    0.0382    1.1168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2199   -0.8576    1.4547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6154   -2.5114   -0.1922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0145   -2.4113    0.9169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8772   -1.3527   -1.9699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7318   -2.7736   -1.3463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1703    0.5940    0.4630 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  3 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
  5 27  1  0
  6 28  1  0
  6 29  1  0
  7 30  1  0
  7 31  1  0
  8 32  1  0
  8 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  0
 11 39  1  0
 12 40  1  0
 12 41  1  0
 13 42  1  0
 13 43  1  0
 16 44  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
12-Methyltridecancarbonsaeure	ChEBI
12-Methyltridecansaeure	ChEBI
12-Methyltridecylic acid	ChEBI
Aseanostatin P1	ChEBI
C14:0 Iso	ChEBI
I14:0	ChEBI
Iso-14:0	ChEBI
Iso-C14:0	ChEBI
12-Methyltridecylate	Generator
12-Methyltridecanoate	Generator
(+)-Isomyristic acid	HMDB
12-Methyl-tridecanoic acid	HMDB
Aseonostatin P1	HMDB
Isomyristic acid	HMDB
Tridecanoic acid, 12-methyl	HMDB
Isomyristate	Generator, HMDB
12-Methyltridecanoic acid	MeSH

Chemical Formula

C₁₄H₂₈O₂

Average Mass

228.3709 Da

Monoisotopic Mass

228.20893 Da

IUPAC Name

12-methyltridecanoic acid

Traditional Name

12-methyltridecanoic acid

CAS Registry Number

Not Available

SMILES

CC(C)CCCCCCCCCCC(O)=O

InChI Identifier

InChI=1S/C14H28O2/c1-13(2)11-9-7-5-3-4-6-8-10-12-14(15)16/h13H,3-12H2,1-2H3,(H,15,16)

InChI Key

YYVJAABUJYRQJO-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Agelas conifera	LOTUS Database	35616633
Anas platyrhynchos	FooDB	FooDB
Anatidae	FooDB	FooDB
Anser anser	FooDB	FooDB
Antirrhinum majus	LOTUS Database	35616633
Bacterium; sewage; soil	NPAtlas	1648056
Bison bison	FooDB	FooDB
Bos taurus	FooDB	FooDB
Bos taurus X Bison bison	FooDB	FooDB
Bubalus bubalis	FooDB	FooDB
Capra aegagrus hircus	FooDB	FooDB
Cervidae	FooDB	FooDB
Cervus canadensis	FooDB	FooDB
Columba	FooDB	FooDB
Columbidae	FooDB	FooDB
Dromaius novaehollandiae	FooDB	FooDB
Equus caballus	FooDB	FooDB
Gallus gallus	FooDB	FooDB
Lagopus muta	FooDB	FooDB
Leporidae	FooDB	FooDB
Lepus timidus	FooDB	FooDB
Melanitta fusca	FooDB	FooDB
Meleagris gallopavo	FooDB	FooDB
Numida meleagris	FooDB	FooDB
Odocoileus	FooDB	FooDB
Oryctolagus	FooDB	FooDB
Ovis aries	FooDB	FooDB
Phasianidae	FooDB	FooDB
Phasianus colchicus	FooDB	FooDB
Pinus sibirica	KNApSAcK Database	22123792
Pseudo-nitzschia multistriata	LOTUS Database	35616633
Struthio camelus	FooDB	FooDB
Sus scrofa	FooDB	FooDB
Sus scrofa domestica	FooDB	FooDB

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Long-chain fatty acids

Alternative Parents

Substituents

Long-chain fatty acid
Methyl-branched fatty acid
Branched fatty acid
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

long-chain fatty acid (CHEBI:43722 )
branched-chain saturated fatty acid (CHEBI:43722 )
Branched fatty acids (LMFA01020007 )

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.7 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	5.85	ALOGPS
logP	5.21	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	4.95	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	67.83 m³·mol⁻¹	ChemAxon
Polarizability	29.83 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA020668

HMDB ID

HMDB0031072

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB003074

KNApSAcK ID

C00052549

Chemspider ID

453842

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

520298

PDB ID

Not Available

ChEBI ID

43722

Good Scents ID

rw1621731

References

General References

Ishida-Okawara A, Kimoto Y, Watanabe K, Tokuda K, Shibata M, Masuda K, Takano Y, Kawaguchi K, Akagawa H, Nilubol N, et al.: Purification and characterization of aseanostatins: actinomycete-derived fatty acid inhibitors to myeloperoxidase release from human polymorphonuclear leukocytes. J Antibiot (Tokyo). 1991 May;44(5):524-32. doi: 10.7164/antibiotics.44.524. [PubMed:1648056 ]

Showing NP-Card for Aseanostatin P1 (NP0006220)

MOL for NP0006220 (Aseanostatin P1)

3D MOL for NP0006220 (Aseanostatin P1)

3D SDF for NP0006220 (Aseanostatin P1)

3D-SDF for NP0006220 (Aseanostatin P1)

PDB for NP0006220 (Aseanostatin P1)

3D PDB for NP0006220 (Aseanostatin P1)

SMILES for NP0006220 (Aseanostatin P1)

INCHI for NP0006220 (Aseanostatin P1)

Structure for NP0006220 (Aseanostatin P1)

3D Structure for NP0006220 (Aseanostatin P1)