NP-MRD: Showing NP-Card for Phomallenic acid A (NP0006250)

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Record Information

Version

2.0

Created at

2020-12-09 03:16:59 UTC

Updated at

2021-07-15 16:54:15 UTC

NP-MRD ID

NP0006250

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Phomallenic acid A

Provided By

NPAtlas

Description

Phomallenic acid A is also known as phomallenate a. Phomallenic acid A is found in Phoma sp. Based on a literature review very few articles have been published on Phomallenic acid A.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI

  Mrv1652306242118263D          

 36 35  0  0  0  0            999 V2000
    6.7422    1.1038    0.3031 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7422   -0.3673   -0.0640 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8887   -1.1066    0.9538 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8808   -2.4607    0.6277 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5527   -0.5437    0.9381 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4321   -0.0953    0.9226 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1111    0.4087    0.8931 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9554    0.8275    0.8586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3634    1.3340    0.8229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2983    0.4978    0.4873 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1684   -0.3707    0.0379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3501   -0.4330   -1.3965 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7297   -0.9086   -1.7366 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8620   -0.0789   -1.2996 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0365    0.1828    0.1531 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2662    1.0063    0.4026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2584    2.2344    0.2160 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4050    0.3773    0.8426 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5871    1.2515    0.9988 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8038    1.7605   -0.5968 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7747    1.3758    0.8005 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7736   -0.7744   -0.1121 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2437   -0.4432   -1.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3363   -0.9594    1.9671 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981   -2.9342    0.9807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6971    2.3100    1.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6337   -0.9328    0.8154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2583    0.5872   -1.8334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5913   -1.1282   -1.8104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8001   -0.9630   -2.8711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8336   -1.9473   -1.3354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8000   -0.5676   -1.6546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8700    0.9171   -1.8093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1645    0.8523    0.4529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1144   -0.6999    0.7983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4214   -0.5363    1.2768 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
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  3  0  0  0  0
  6  7  1  0  0  0  0
  7  8  3  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  2  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  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
  2 22  1  0  0  0  0
  2 23  1  0  0  0  0
  3 24  1  1  0  0  0
  4 25  1  0  0  0  0
  9 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 18 36  1  0  0  0  0
M  END

     RDKit          3D

 36 35  0  0  0  0  0  0  0  0999 V2000
    6.7422    1.1038    0.3031 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7422   -0.3673   -0.0640 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8887   -1.1066    0.9538 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8808   -2.4607    0.6277 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5527   -0.5437    0.9381 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4321   -0.0953    0.9226 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1111    0.4087    0.8931 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9554    0.8275    0.8586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3634    1.3340    0.8229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2983    0.4978    0.4873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1684   -0.3707    0.0379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3501   -0.4330   -1.3965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7297   -0.9086   -1.7366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8620   -0.0789   -1.2996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0365    0.1828    0.1531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2662    1.0063    0.4026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2584    2.2344    0.2160 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4050    0.3773    0.8426 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5871    1.2515    0.9988 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8038    1.7605   -0.5968 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7747    1.3758    0.8005 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7736   -0.7744   -0.1121 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2437   -0.4432   -1.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3363   -0.9594    1.9671 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981   -2.9342    0.9807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6971    2.3100    1.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6337   -0.9328    0.8154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2583    0.5872   -1.8334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5913   -1.1282   -1.8104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8001   -0.9630   -2.8711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8336   -1.9473   -1.3354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8000   -0.5676   -1.6546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8700    0.9171   -1.8093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1645    0.8523    0.4529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1144   -0.6999    0.7983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4214   -0.5363    1.2768 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  3  0
  6  7  1  0
  7  8  3  0
  8  9  1  0
  9 10  2  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  2 23  1  0
  3 24  1  1
  4 25  1  0
  9 26  1  0
 11 27  1  0
 12 28  1  0
 12 29  1  0
 13 30  1  0
 13 31  1  0
 14 32  1  0
 14 33  1  0
 15 34  1  0
 15 35  1  0
 18 36  1  0
M  END

  Mrv1652306242118263D          

 36 35  0  0  0  0            999 V2000
    6.7422    1.1038    0.3031 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7422   -0.3673   -0.0640 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8887   -1.1066    0.9538 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8808   -2.4607    0.6277 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5527   -0.5437    0.9381 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4321   -0.0953    0.9226 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1111    0.4087    0.8931 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9554    0.8275    0.8586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3634    1.3340    0.8229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2983    0.4978    0.4873 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1684   -0.3707    0.0379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3501   -0.4330   -1.3965 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7297   -0.9086   -1.7366 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8620   -0.0789   -1.2996 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0365    0.1828    0.1531 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2662    1.0063    0.4026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2584    2.2344    0.2160 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4050    0.3773    0.8426 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5871    1.2515    0.9988 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8038    1.7605   -0.5968 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7747    1.3758    0.8005 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7736   -0.7744   -0.1121 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2437   -0.4432   -1.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3363   -0.9594    1.9671 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981   -2.9342    0.9807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6971    2.3100    1.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6337   -0.9328    0.8154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2583    0.5872   -1.8334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5913   -1.1282   -1.8104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8001   -0.9630   -2.8711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8336   -1.9473   -1.3354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8000   -0.5676   -1.6546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8700    0.9171   -1.8093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1645    0.8523    0.4529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1144   -0.6999    0.7983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4214   -0.5363    1.2768 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
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  3  0  0  0  0
  6  7  1  0  0  0  0
  7  8  3  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  2  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  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
  2 22  1  0  0  0  0
  2 23  1  0  0  0  0
  3 24  1  1  0  0  0
  4 25  1  0  0  0  0
  9 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 18 36  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0006250

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H18O3/c1-2-14(16)12-10-8-6-4-3-5-7-9-11-13-15(17)18/h4-5,14,16H,2,7,9,11,13H2,1H3,(H,17,18)/t3-,14-/m0/s1

> <INCHI_KEY>
YZCDHRPWTDTXRF-UHFFFAOYSA-N

> <FORMULA>
C15H18O3

> <MOLECULAR_WEIGHT>
246.306

> <EXACT_MASS>
246.12559444

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
28.38135242100035

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(6M,13S)-13-hydroxypentadeca-6,7-dien-9,11-diynoic acid

> <ALOGPS_LOGP>
3.32

> <JCHEM_LOGP>
3.181048050666667

> <ALOGPS_LOGS>
-4.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.954865058170938

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.063026356422803

> <JCHEM_PKA_STRONGEST_BASIC>
-3.255942025970432

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
73.5182

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.27e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6M,13S)-13-hydroxypentadeca-6,7-dien-9,11-diynoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 36 35  0  0  0  0  0  0  0  0999 V2000
    6.7422    1.1038    0.3031 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7422   -0.3673   -0.0640 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8887   -1.1066    0.9538 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8808   -2.4607    0.6277 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5527   -0.5437    0.9381 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4321   -0.0953    0.9226 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1111    0.4087    0.8931 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9554    0.8275    0.8586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3634    1.3340    0.8229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2983    0.4978    0.4873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1684   -0.3707    0.0379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3501   -0.4330   -1.3965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7297   -0.9086   -1.7366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8620   -0.0789   -1.2996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0365    0.1828    0.1531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2662    1.0063    0.4026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2584    2.2344    0.2160 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4050    0.3773    0.8426 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5871    1.2515    0.9988 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8038    1.7605   -0.5968 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7747    1.3758    0.8005 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7736   -0.7744   -0.1121 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2437   -0.4432   -1.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3363   -0.9594    1.9671 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981   -2.9342    0.9807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6971    2.3100    1.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6337   -0.9328    0.8154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2583    0.5872   -1.8334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5913   -1.1282   -1.8104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8001   -0.9630   -2.8711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8336   -1.9473   -1.3354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8000   -0.5676   -1.6546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8700    0.9171   -1.8093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1645    0.8523    0.4529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1144   -0.6999    0.7983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4214   -0.5363    1.2768 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  3  0
  6  7  1  0
  7  8  3  0
  8  9  1  0
  9 10  2  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  2 23  1  0
  3 24  1  1
  4 25  1  0
  9 26  1  0
 11 27  1  0
 12 28  1  0
 12 29  1  0
 13 30  1  0
 13 31  1  0
 14 32  1  0
 14 33  1  0
 15 34  1  0
 15 35  1  0
 18 36  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       6.742   1.104   0.303  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.742  -0.367  -0.064  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.889  -1.107   0.954  0.00  0.00           C+0
HETATM    4  O   UNK     0       5.881  -2.461   0.628  0.00  0.00           O+0
HETATM    5  C   UNK     0       4.553  -0.544   0.938  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.432  -0.095   0.923  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.111   0.409   0.893  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.955   0.828   0.859  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.363   1.334   0.823  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.298   0.498   0.487  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.168  -0.371   0.038  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.350  -0.433  -1.397  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.730  -0.909  -1.737  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.862  -0.079  -1.300  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.037   0.183   0.153  0.00  0.00           C+0
HETATM   16  C   UNK     0      -6.266   1.006   0.403  0.00  0.00           C+0
HETATM   17  O   UNK     0      -6.258   2.234   0.216  0.00  0.00           O+0
HETATM   18  O   UNK     0      -7.405   0.377   0.843  0.00  0.00           O+0
HETATM   19  H   UNK     0       7.587   1.252   0.999  0.00  0.00           H+0
HETATM   20  H   UNK     0       6.804   1.761  -0.597  0.00  0.00           H+0
HETATM   21  H   UNK     0       5.775   1.376   0.801  0.00  0.00           H+0
HETATM   22  H   UNK     0       7.774  -0.774  -0.112  0.00  0.00           H+0
HETATM   23  H   UNK     0       6.244  -0.443  -1.063  0.00  0.00           H+0
HETATM   24  H   UNK     0       6.336  -0.959   1.967  0.00  0.00           H+0
HETATM   25  H   UNK     0       5.098  -2.934   0.981  0.00  0.00           H+0
HETATM   26  H   UNK     0      -0.697   2.310   1.033  0.00  0.00           H+0
HETATM   27  H   UNK     0      -2.634  -0.933   0.815  0.00  0.00           H+0
HETATM   28  H   UNK     0      -2.258   0.587  -1.833  0.00  0.00           H+0
HETATM   29  H   UNK     0      -1.591  -1.128  -1.810  0.00  0.00           H+0
HETATM   30  H   UNK     0      -3.800  -0.963  -2.871  0.00  0.00           H+0
HETATM   31  H   UNK     0      -3.834  -1.947  -1.335  0.00  0.00           H+0
HETATM   32  H   UNK     0      -5.800  -0.568  -1.655  0.00  0.00           H+0
HETATM   33  H   UNK     0      -4.870   0.917  -1.809  0.00  0.00           H+0
HETATM   34  H   UNK     0      -4.165   0.852   0.453  0.00  0.00           H+0
HETATM   35  H   UNK     0      -5.114  -0.700   0.798  0.00  0.00           H+0
HETATM   36  H   UNK     0      -7.421  -0.536   1.277  0.00  0.00           H+0
CONECT    1    2   19   20   21                                             
CONECT    2    1    3   22   23                                             
CONECT    3    2    4    5   24                                             
CONECT    4    3   25                                                       
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   26                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   27                                                  
CONECT   12   11   13   28   29                                             
CONECT   13   12   14   30   31                                             
CONECT   14   13   15   32   33                                             
CONECT   15   14   16   34   35                                             
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   36                                                       
CONECT   19    1                                                            
CONECT   20    1                                                            
CONECT   21    1                                                            
CONECT   22    2                                                            
CONECT   23    2                                                            
CONECT   24    3                                                            
CONECT   25    4                                                            
CONECT   26    9                                                            
CONECT   27   11                                                            
CONECT   28   12                                                            
CONECT   29   12                                                            
CONECT   30   13                                                            
CONECT   31   13                                                            
CONECT   32   14                                                            
CONECT   33   14                                                            
CONECT   34   15                                                            
CONECT   35   15                                                            
CONECT   36   18                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   70    0
END

RDKit          3D

36 35  0  0  0  0  0  0  0  0999 V2000
    6.7422    1.1038    0.3031 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7422   -0.3673   -0.0640 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8887   -1.1066    0.9538 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8808   -2.4607    0.6277 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5527   -0.5437    0.9381 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4321   -0.0953    0.9226 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1111    0.4087    0.8931 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9554    0.8275    0.8586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3634    1.3340    0.8229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2983    0.4978    0.4873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1684   -0.3707    0.0379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3501   -0.4330   -1.3965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7297   -0.9086   -1.7366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8620   -0.0789   -1.2996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0365    0.1828    0.1531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2662    1.0063    0.4026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2584    2.2344    0.2160 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4050    0.3773    0.8426 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5871    1.2515    0.9988 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8038    1.7605   -0.5968 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7747    1.3758    0.8005 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7736   -0.7744   -0.1121 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2437   -0.4432   -1.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3363   -0.9594    1.9671 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981   -2.9342    0.9807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6971    2.3100    1.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6337   -0.9328    0.8154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2583    0.5872   -1.8334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5913   -1.1282   -1.8104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8001   -0.9630   -2.8711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8336   -1.9473   -1.3354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8000   -0.5676   -1.6546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8700    0.9171   -1.8093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1645    0.8523    0.4529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1144   -0.6999    0.7983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4214   -0.5363    1.2768 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  3  0
  6  7  1  0
  7  8  3  0
  8  9  1  0
  9 10  2  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  2 23  1  0
  3 24  1  1
  4 25  1  0
  9 26  1  0
 11 27  1  0
 12 28  1  0
 12 29  1  0
 13 30  1  0
 13 31  1  0
 14 32  1  0
 14 33  1  0
 15 34  1  0
 15 35  1  0
 18 36  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
Phomallenate a	Generator
13-Hydroxypentadeca-6,7-dien-9,11-diynoate	Generator

Chemical Formula

C₁₅H₁₈O₃

Average Mass

246.3060 Da

Monoisotopic Mass

246.12559 Da

IUPAC Name

(6M,13S)-13-hydroxypentadeca-6,7-dien-9,11-diynoic acid

Traditional Name

(6M,13S)-13-hydroxypentadeca-6,7-dien-9,11-diynoic acid

CAS Registry Number

Not Available

SMILES

CCC(O)C#CC#CC=C=CCCCCC(O)=O

InChI Identifier

InChI=1S/C15H18O3/c1-2-14(16)12-10-8-6-4-3-5-7-9-11-13-15(17)18/h4-5,14,16H,2,7,9,11,13H2,1H3,(H,17,18)

InChI Key

YZCDHRPWTDTXRF-UHFFFAOYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, Acetonitrile-d3, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 125 MHz, Acetonitrile-d3, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, Acetonitrile-d3, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, Acetonitrile-d3, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, Acetonitrile-d3, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, Acetonitrile-d3, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, Acetonitrile-d3, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, Acetonitrile-d3, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, Acetonitrile-d3, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, Acetonitrile-d3, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, Acetonitrile-d3, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, Acetonitrile-d3, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, Acetonitrile-d3, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, Acetonitrile-d3, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, Acetonitrile-d3, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, Acetonitrile-d3, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, Acetonitrile-d3, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, Acetonitrile-d3, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, Acetonitrile-d3, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, Acetonitrile-d3, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, Acetonitrile-d3, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, Acetonitrile-d3, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

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
Phoma sp.	NPAtlas	16562839

Chemical Taxonomy

Description

This compound 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
Hydroxy fatty acid
Unsaturated fatty acid
Secondary alcohol
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	3.32	ALOGPS
logP	3.18	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	4.06	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	57.53 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	73.52 m³·mol⁻¹	ChemAxon
Polarizability	28.38 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA004497

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00041755

Chemspider ID

9855082

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11680354

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Phomallenic acid A (NP0006250)

MOL for NP0006250 (Phomallenic acid A)

3D MOL for NP0006250 (Phomallenic acid A)

3D SDF for NP0006250 (Phomallenic acid A)

3D-SDF for NP0006250 (Phomallenic acid A)

PDB for NP0006250 (Phomallenic acid A)

3D PDB for NP0006250 (Phomallenic acid A)

SMILES for NP0006250 (Phomallenic acid A)

INCHI for NP0006250 (Phomallenic acid A)

Structure for NP0006250 (Phomallenic acid A)

3D Structure for NP0006250 (Phomallenic acid A)