NP-MRD: Showing NP-Card for Cytosporone F (NP0007436)

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Record Information

Version

2.0

Created at

2020-12-09 04:19:19 UTC

Updated at

2021-07-15 16:57:35 UTC

NP-MRD ID

NP0007436

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Cytosporone F

Provided By

NPAtlas

Description

Ethyl 2-{3,5-dihydroxy-2-[(2E,4E)-octa-2,4-dienoyl]phenyl}acetate belongs to the class of organic compounds known as resorcinols. Resorcinols are compounds containing a resorcinol moiety, which is a benzene ring bearing two hydroxyl groups at positions 1 and 3. Cytosporone F is found in Paraphaeosphaeria quadriseptata, Paraphaeosphaeria and Sinularia querciformis. Cytosporone F was first documented in 2007 (PMID: 18052326). Based on a literature review very few articles have been published on ethyl 2-{3,5-dihydroxy-2-[(2E,4E)-octa-2,4-dienoyl]phenyl}acetate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242118403D          

 45 45  0  0  0  0            999 V2000
    8.2716    0.7599    0.9132 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8707    0.5467    0.4112 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9705   -0.1198    1.4545 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6264   -0.2894    0.8178 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5291    0.2366    1.2836 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2239    0.0310    0.5982 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1298    0.5182    1.0168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2149    0.4927    0.5749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0447    1.0660    1.4602 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9232    0.0147   -0.5723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3138   -0.5011   -1.6898 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0523   -0.5208   -1.8607 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0599   -1.0348   -2.7429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4215   -1.0729   -2.7251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1583   -1.6099   -3.7873 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0208   -0.5550   -1.6072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3240   -0.0222   -0.5485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1265    0.4810    0.6079 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5779    0.0993    0.4309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9077   -1.1244    0.4547 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5880    1.0193    0.2415 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9270    0.6573    0.0824 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.5094   -0.0808    1.2692 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9830    0.7462    0.0309 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6231   -0.0679    1.5518 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3771    1.7591    1.3642 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4161    1.4800    0.0372 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9356   -0.1865   -0.4401 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4588   -1.1076    1.6504 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9417    0.4760    2.3741 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6156   -0.8942   -0.0835 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5474    0.8313    2.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2714   -0.6092   -0.2363 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2907    1.1311    1.9990 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5272   -0.8840   -2.6504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5270   -1.4389   -3.6170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4289   -0.9522   -4.5339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1306   -0.5617   -1.5807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7841   -0.0893    1.5070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0322    1.5623    0.7076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0241   -0.0139   -0.8136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5258    1.5833   -0.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0200   -1.0572    1.4226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4954    0.5526    2.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5768   -0.3099    0.9863 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
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
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 19 20  2  0  0  0  0
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 17 10  1  0  0  0  0
  1 24  1  0  0  0  0
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  3 29  1  0  0  0  0
  3 30  1  0  0  0  0
  4 31  1  0  0  0  0
  5 32  1  0  0  0  0
  6 33  1  0  0  0  0
  7 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 22 41  1  0  0  0  0
 22 42  1  0  0  0  0
 23 43  1  0  0  0  0
 23 44  1  0  0  0  0
 23 45  1  0  0  0  0
M  END

     RDKit          3D

 45 45  0  0  0  0  0  0  0  0999 V2000
    8.2716    0.7599    0.9132 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8707    0.5467    0.4112 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9705   -0.1198    1.4545 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6264   -0.2894    0.8178 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5291    0.2366    1.2836 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2239    0.0310    0.5982 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1298    0.5182    1.0168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2149    0.4927    0.5749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0447    1.0660    1.4602 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9232    0.0147   -0.5723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3138   -0.5011   -1.6898 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0523   -0.5208   -1.8607 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0599   -1.0348   -2.7429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4215   -1.0729   -2.7251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1583   -1.6099   -3.7873 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0208   -0.5550   -1.6072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3240   -0.0222   -0.5485 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.5880    1.0193    0.2415 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9270    0.6573    0.0824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5094   -0.0808    1.2692 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9830    0.7462    0.0309 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6231   -0.0679    1.5518 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3771    1.7591    1.3642 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4161    1.4800    0.0372 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9356   -0.1865   -0.4401 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4588   -1.1076    1.6504 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9417    0.4760    2.3741 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6156   -0.8942   -0.0835 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5474    0.8313    2.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2714   -0.6092   -0.2363 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2907    1.1311    1.9990 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5272   -0.8840   -2.6504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5270   -1.4389   -3.6170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4289   -0.9522   -4.5339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1306   -0.5617   -1.5807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7841   -0.0893    1.5070 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.0241   -0.0139   -0.8136 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.0200   -1.0572    1.4226 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.5768   -0.3099    0.9863 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
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
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 10 11  2  0
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 13 14  2  0
 14 15  1  0
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 17 18  1  0
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 21 22  1  0
 22 23  1  0
 17 10  1  0
  1 24  1  0
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  2 28  1  0
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  3 30  1  0
  4 31  1  0
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  6 33  1  0
  7 34  1  0
 12 35  1  0
 13 36  1  0
 15 37  1  0
 16 38  1  0
 18 39  1  0
 18 40  1  0
 22 41  1  0
 22 42  1  0
 23 43  1  0
 23 44  1  0
 23 45  1  0
M  END


  Mrv1652306242118403D          

 45 45  0  0  0  0            999 V2000
    8.2716    0.7599    0.9132 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8707    0.5467    0.4112 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9705   -0.1198    1.4545 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6264   -0.2894    0.8178 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5291    0.2366    1.2836 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2239    0.0310    0.5982 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1298    0.5182    1.0168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2149    0.4927    0.5749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0447    1.0660    1.4602 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9232    0.0147   -0.5723 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1583   -1.6099   -3.7873 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5779    0.0993    0.4309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9077   -1.1244    0.4547 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5880    1.0193    0.2415 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9270    0.6573    0.0824 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.5094   -0.0808    1.2692 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6231   -0.0679    1.5518 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9356   -0.1865   -0.4401 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2907    1.1311    1.9990 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5272   -0.8840   -2.6504 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.4954    0.5526    2.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5768   -0.3099    0.9863 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
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
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 17 10  1  0  0  0  0
  1 24  1  0  0  0  0
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  2 28  1  0  0  0  0
  3 29  1  0  0  0  0
  3 30  1  0  0  0  0
  4 31  1  0  0  0  0
  5 32  1  0  0  0  0
  6 33  1  0  0  0  0
  7 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 22 41  1  0  0  0  0
 22 42  1  0  0  0  0
 23 43  1  0  0  0  0
 23 44  1  0  0  0  0
 23 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0007436

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C(O[H])=C(C(=O)C(\[H])=C(/[H])\C(\[H])=C(/[H])C([H])([H])C([H])([H])C([H])([H])[H])C(=C1[H])C([H])([H])C(=O)OC([H])([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C18H22O5/c1-3-5-6-7-8-9-15(20)18-13(11-17(22)23-4-2)10-14(19)12-16(18)21/h6-10,12,19,21H,3-5,11H2,1-2H3/b7-6+,9-8+

> <INCHI_KEY>
KQWFRRUUTPESMK-BLHCBFLLSA-N

> <FORMULA>
C18H22O5

> <MOLECULAR_WEIGHT>
318.369

> <EXACT_MASS>
318.146723808

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
36.098463865115605

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl 2-{3,5-dihydroxy-2-[(2E,4E)-octa-2,4-dienoyl]phenyl}acetate

> <ALOGPS_LOGP>
4.07

> <JCHEM_LOGP>
4.273493996333333

> <ALOGPS_LOGS>
-3.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.670496574583256

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.037654619221566

> <JCHEM_PKA_STRONGEST_BASIC>
-6.636390171464323

> <JCHEM_POLAR_SURFACE_AREA>
83.83

> <JCHEM_REFRACTIVITY>
91.0897

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.49e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl {3,5-dihydroxy-2-[(2E,4E)-octa-2,4-dienoyl]phenyl}acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 45 45  0  0  0  0  0  0  0  0999 V2000
    8.2716    0.7599    0.9132 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8707    0.5467    0.4112 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9705   -0.1198    1.4545 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6264   -0.2894    0.8178 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5291    0.2366    1.2836 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2239    0.0310    0.5982 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1298    0.5182    1.0168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2149    0.4927    0.5749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0447    1.0660    1.4602 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9232    0.0147   -0.5723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3138   -0.5011   -1.6898 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0523   -0.5208   -1.8607 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0599   -1.0348   -2.7429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4215   -1.0729   -2.7251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1583   -1.6099   -3.7873 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0208   -0.5550   -1.6072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3240   -0.0222   -0.5485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1265    0.4810    0.6079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5779    0.0993    0.4309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9077   -1.1244    0.4547 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5880    1.0193    0.2415 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9270    0.6573    0.0824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5094   -0.0808    1.2692 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9830    0.7462    0.0309 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6231   -0.0679    1.5518 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3771    1.7591    1.3642 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4161    1.4800    0.0372 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9356   -0.1865   -0.4401 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4588   -1.1076    1.6504 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9417    0.4760    2.3741 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6156   -0.8942   -0.0835 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5474    0.8313    2.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2714   -0.6092   -0.2363 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2907    1.1311    1.9990 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5272   -0.8840   -2.6504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5270   -1.4389   -3.6170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4289   -0.9522   -4.5339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1306   -0.5617   -1.5807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7841   -0.0893    1.5070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0322    1.5623    0.7076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0241   -0.0139   -0.8136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5258    1.5833   -0.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0200   -1.0572    1.4226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4954    0.5526    2.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5768   -0.3099    0.9863 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
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 17 10  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  2 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  5 32  1  0
  6 33  1  0
  7 34  1  0
 12 35  1  0
 13 36  1  0
 15 37  1  0
 16 38  1  0
 18 39  1  0
 18 40  1  0
 22 41  1  0
 22 42  1  0
 23 43  1  0
 23 44  1  0
 23 45  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       8.272   0.760   0.913  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.871   0.547   0.411  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.971  -0.120   1.454  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.626  -0.289   0.818  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.529   0.237   1.284  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.224   0.031   0.598  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.130   0.518   1.017  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.215   0.493   0.575  0.00  0.00           C+0
HETATM    9  O   UNK     0      -1.045   1.066   1.460  0.00  0.00           O+0
HETATM   10  C   UNK     0      -0.923   0.015  -0.572  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.314  -0.501  -1.690  0.00  0.00           C+0
HETATM   12  O   UNK     0       1.052  -0.521  -1.861  0.00  0.00           O+0
HETATM   13  C   UNK     0      -1.060  -1.035  -2.743  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.422  -1.073  -2.725  0.00  0.00           C+0
HETATM   15  O   UNK     0      -3.158  -1.610  -3.787  0.00  0.00           O+0
HETATM   16  C   UNK     0      -3.021  -0.555  -1.607  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.324  -0.022  -0.549  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.127   0.481   0.608  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.578   0.099   0.431  0.00  0.00           C+0
HETATM   20  O   UNK     0      -4.908  -1.124   0.455  0.00  0.00           O+0
HETATM   21  O   UNK     0      -5.588   1.019   0.242  0.00  0.00           O+0
HETATM   22  C   UNK     0      -6.927   0.657   0.082  0.00  0.00           C+0
HETATM   23  C   UNK     0      -7.509  -0.081   1.269  0.00  0.00           C+0
HETATM   24  H   UNK     0       8.983   0.746   0.031  0.00  0.00           H+0
HETATM   25  H   UNK     0       8.623  -0.068   1.552  0.00  0.00           H+0
HETATM   26  H   UNK     0       8.377   1.759   1.364  0.00  0.00           H+0
HETATM   27  H   UNK     0       6.416   1.480   0.037  0.00  0.00           H+0
HETATM   28  H   UNK     0       6.936  -0.187  -0.440  0.00  0.00           H+0
HETATM   29  H   UNK     0       6.459  -1.108   1.650  0.00  0.00           H+0
HETATM   30  H   UNK     0       5.942   0.476   2.374  0.00  0.00           H+0
HETATM   31  H   UNK     0       4.616  -0.894  -0.084  0.00  0.00           H+0
HETATM   32  H   UNK     0       3.547   0.831   2.167  0.00  0.00           H+0
HETATM   33  H   UNK     0       2.271  -0.609  -0.236  0.00  0.00           H+0
HETATM   34  H   UNK     0       1.291   1.131   1.999  0.00  0.00           H+0
HETATM   35  H   UNK     0       1.527  -0.884  -2.650  0.00  0.00           H+0
HETATM   36  H   UNK     0      -0.527  -1.439  -3.617  0.00  0.00           H+0
HETATM   37  H   UNK     0      -3.429  -0.952  -4.534  0.00  0.00           H+0
HETATM   38  H   UNK     0      -4.131  -0.562  -1.581  0.00  0.00           H+0
HETATM   39  H   UNK     0      -2.784  -0.089   1.507  0.00  0.00           H+0
HETATM   40  H   UNK     0      -3.032   1.562   0.708  0.00  0.00           H+0
HETATM   41  H   UNK     0      -7.024  -0.014  -0.814  0.00  0.00           H+0
HETATM   42  H   UNK     0      -7.526   1.583  -0.095  0.00  0.00           H+0
HETATM   43  H   UNK     0      -7.020  -1.057   1.423  0.00  0.00           H+0
HETATM   44  H   UNK     0      -7.495   0.553   2.169  0.00  0.00           H+0
HETATM   45  H   UNK     0      -8.577  -0.310   0.986  0.00  0.00           H+0
CONECT    1    2   24   25   26                                             
CONECT    2    1    3   27   28                                             
CONECT    3    2    4   29   30                                             
CONECT    4    3    5   31                                                  
CONECT    5    4    6   32                                                  
CONECT    6    5    7   33                                                  
CONECT    7    6    8   34                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   17                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11   35                                                       
CONECT   13   11   14   36                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14   37                                                       
CONECT   16   14   17   38                                                  
CONECT   17   16   18   10                                                  
CONECT   18   17   19   39   40                                             
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23   41   42                                             
CONECT   23   22   43   44   45                                             
CONECT   24    1                                                            
CONECT   25    1                                                            
CONECT   26    1                                                            
CONECT   27    2                                                            
CONECT   28    2                                                            
CONECT   29    3                                                            
CONECT   30    3                                                            
CONECT   31    4                                                            
CONECT   32    5                                                            
CONECT   33    6                                                            
CONECT   34    7                                                            
CONECT   35   12                                                            
CONECT   36   13                                                            
CONECT   37   15                                                            
CONECT   38   16                                                            
CONECT   39   18                                                            
CONECT   40   18                                                            
CONECT   41   22                                                            
CONECT   42   22                                                            
CONECT   43   23                                                            
CONECT   44   23                                                            
CONECT   45   23                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   90    0
END

RDKit          3D

45 45  0  0  0  0  0  0  0  0999 V2000
    8.2716    0.7599    0.9132 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8707    0.5467    0.4112 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9705   -0.1198    1.4545 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6264   -0.2894    0.8178 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5291    0.2366    1.2836 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2239    0.0310    0.5982 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1298    0.5182    1.0168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2149    0.4927    0.5749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0447    1.0660    1.4602 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9232    0.0147   -0.5723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3138   -0.5011   -1.6898 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0523   -0.5208   -1.8607 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0599   -1.0348   -2.7429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4215   -1.0729   -2.7251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1583   -1.6099   -3.7873 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0208   -0.5550   -1.6072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3240   -0.0222   -0.5485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1265    0.4810    0.6079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5779    0.0993    0.4309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9077   -1.1244    0.4547 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5880    1.0193    0.2415 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9270    0.6573    0.0824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5094   -0.0808    1.2692 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9830    0.7462    0.0309 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6231   -0.0679    1.5518 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3771    1.7591    1.3642 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4161    1.4800    0.0372 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9356   -0.1865   -0.4401 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4588   -1.1076    1.6504 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9417    0.4760    2.3741 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6156   -0.8942   -0.0835 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5474    0.8313    2.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2714   -0.6092   -0.2363 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2907    1.1311    1.9990 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5272   -0.8840   -2.6504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5270   -1.4389   -3.6170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4289   -0.9522   -4.5339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1306   -0.5617   -1.5807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7841   -0.0893    1.5070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0322    1.5623    0.7076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0241   -0.0139   -0.8136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5258    1.5833   -0.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0200   -1.0572    1.4226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4954    0.5526    2.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5768   -0.3099    0.9863 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
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 17 10  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  2 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  5 32  1  0
  6 33  1  0
  7 34  1  0
 12 35  1  0
 13 36  1  0
 15 37  1  0
 16 38  1  0
 18 39  1  0
 18 40  1  0
 22 41  1  0
 22 42  1  0
 23 43  1  0
 23 44  1  0
 23 45  1  0
M  END

View in JSmol View NMR Assignments View DFT Assignments 3D Conformers

Synonyms

Value	Source
Ethyl 2-{3,5-dihydroxy-2-[(2E,4E)-octa-2,4-dienoyl]phenyl}acetic acid	Generator

Chemical Formula

C₁₈H₂₂O₅

Average Mass

318.3690 Da

Monoisotopic Mass

318.14672 Da

IUPAC Name

ethyl 2-{3,5-dihydroxy-2-[(2E,4E)-octa-2,4-dienoyl]phenyl}acetate

Traditional Name

ethyl {3,5-dihydroxy-2-[(2E,4E)-octa-2,4-dienoyl]phenyl}acetate

CAS Registry Number

Not Available

SMILES

CCC\C=C\C=C\C(=O)C1=C(O)C=C(O)C=C1CC(=O)OCC

InChI Identifier

InChI=1S/C18H22O5/c1-3-5-6-7-8-9-15(20)18-13(11-17(22)23-4-2)10-14(19)12-16(18)21/h6-10,12,19,21H,3-5,11H2,1-2H3/b7-6+,9-8+

InChI Key

KQWFRRUUTPESMK-BLHCBFLLSA-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
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, chcl3, 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
Neophaeosphaeria quadriseptata	Fungi	KNApSAcK
Paraphaeosphaeria	NPAtlas	18052326
Sinularia querciformis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as resorcinols. Resorcinols are compounds containing a resorcinol moiety, which is a benzene ring bearing two hydroxyl groups at positions 1 and 3.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Benzoyl
Aryl ketone
Resorcinol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Acryloyl-group
Vinylogous acid
Alpha,beta-unsaturated ketone
Enone
Ketone
Carboxylic acid ester
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Organic oxygen compound
Organooxygen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	4.07	ALOGPS
logP	4.27	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	7.04	ChemAxon
pKa (Strongest Basic)	-6.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	83.83 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	91.09 m³·mol⁻¹	ChemAxon
Polarizability	36.1 Å³	ChemAxon
Number of Rings	1	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

NPA010902

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00038912

Chemspider ID

78435976

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

24762656

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Paranagama PA, Wijeratne EM, Gunatilaka AA: Uncovering biosynthetic potential of plant-associated fungi: effect of culture conditions on metabolite production by Paraphaeosphaeria quadriseptata and Chaetomium chiversii. J Nat Prod. 2007 Dec;70(12):1939-45. doi: 10.1021/np070504b. Epub 2007 Dec 6. [PubMed:18052326 ]

Showing NP-Card for Cytosporone F (NP0007436)

MOL for NP0007436 (Cytosporone F)

3D MOL for NP0007436 (Cytosporone F)

3D SDF for NP0007436 (Cytosporone F)

3D-SDF for NP0007436 (Cytosporone F)

PDB for NP0007436 (Cytosporone F)

3D PDB for NP0007436 (Cytosporone F)

SMILES for NP0007436 (Cytosporone F)

INCHI for NP0007436 (Cytosporone F)

Structure for NP0007436 (Cytosporone F)

3D Structure for NP0007436 (Cytosporone F)