NP-MRD: Showing NP-Card for plakortide f free acid (NP0296120)

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Record Information

Version

1.0

Created at

2022-09-10 05:30:55 UTC

Updated at

2022-09-10 05:30:55 UTC

NP-MRD ID

NP0296120

Secondary Accession Numbers

None

Natural Product Identification

Common Name

plakortide f free acid

Description

Plakortide F free acid belongs to the class of organic compounds known as 1,2-dioxanes. These are organic compounds containing 1,2-dioxane, an aliphatic six-member ring with two oxygen atoms in ring positions 1 and 2. Plakortide F free acid is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. plakortide f free acid is found in Bryopsis pennata. It was first documented in 2022 (PMID: 36116068). Based on a literature review a significant number of articles have been published on plakortide F free acid (PMID: 36116067) (PMID: 36116066) (PMID: 36116065) (PMID: 36116064).

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 60 60  0  0  0  0  0  0  0  0999 V2000
   -6.8533   -2.2637    0.5666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7165   -2.3632    1.5799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5071   -1.6463    1.0847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4473   -1.0232   -0.0631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2449   -0.2988   -0.5775 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7078    1.1046   -0.8926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2375    1.7754    0.3325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1025   -0.3648    0.3753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9151    0.3927   -0.2202 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2672    0.3491    0.7084 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4335    1.0739    0.0261 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0062    2.4897   -0.2153 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0336    3.3728   -0.8724 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6705    1.0005    0.8532 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7389    0.1405    0.1512 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4874    0.9381   -0.8402 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5814    0.3294   -1.6123 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0201   -1.0591   -0.3332 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8704   -2.1894   -0.8606 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8037   -2.7561    0.1342 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6357   -3.6235   -0.2236 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7956   -2.3661    1.4552 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9169   -0.8041   -1.1171 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5716    0.4536   -1.2103 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5700   -2.6817   -0.4139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7481   -2.7035    1.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0507   -1.1572    0.4593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5262   -3.4316    1.7525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0632   -1.8242    2.4886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6396   -1.6515    1.7218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3216   -1.0192   -0.7021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9587   -0.7824   -1.5327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5851    1.0132   -1.6008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9880    1.7293   -1.4117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0148    2.5003    0.0347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3939    2.2695    0.8522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6266    0.9894    1.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7752   -1.4238    0.4345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3287   -0.0213    1.3821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6032   -0.0015   -1.1994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2741    1.4444   -0.3830 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4668   -0.6863    0.9557 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0394    0.8535    1.6857 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6380    2.9692    0.7366 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1181    2.5574   -0.9008 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9680    3.3807   -0.3051 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2187    3.0954   -1.9283 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6885    4.4491   -0.8808 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1387    1.9743    1.0473 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4600    0.5502    1.8651 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4049   -0.1634    0.9910 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8326    1.8812   -0.3776 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7181    1.2690   -1.6132 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4296    1.0794   -1.7497 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0892   -0.5123   -1.1025 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3667    0.0128   -2.6361 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5900   -1.5060    0.6269 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2061   -3.0779   -1.1278 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3481   -1.9686   -1.8417 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6453   -2.0678    1.9156 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 11 10  1  1
 11 12  1  0
 12 13  1  0
 11 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  1  0
 19 20  1  0
 20 22  1  0
 20 21  2  0
 18 23  1  0
 23 24  1  0
 24 11  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  3 30  1  0
  4 31  1  0
  5 32  1  6
  6 33  1  0
  6 34  1  0
  7 35  1  0
  7 36  1  0
  7 37  1  0
  8 38  1  0
  8 39  1  0
  9 40  1  0
  9 41  1  0
 10 42  1  0
 10 43  1  0
 12 44  1  0
 12 45  1  0
 13 46  1  0
 13 47  1  0
 13 48  1  0
 14 49  1  0
 14 50  1  0
 15 51  1  1
 16 52  1  0
 16 53  1  0
 17 54  1  0
 17 55  1  0
 17 56  1  0
 18 57  1  1
 19 58  1  0
 19 59  1  0
 22 60  1  0
M  END


  Mrv1652309102207302D          

 24 24  0  0  1  0            999 V2000
   -4.3157   -2.7581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4907   -2.7581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0782   -2.0436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2532   -2.0436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8407   -1.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2532   -0.6147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8407    0.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0157   -1.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6032   -0.6147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2218   -0.6147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6343    0.0998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2663   -0.4305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0415   -0.1484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1410    0.3819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2842    1.1944    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0595    1.4766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2027    2.2890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3478    1.7247    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2045    2.5372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8365    3.0675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6932    3.8799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6117    2.7853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1230    1.4425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2663    0.6301    0.0000 O   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  2  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
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 10  1  1  0  0  0
 11 12  1  6  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  6  0  0  0
 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
 11 24  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0296120

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC\C=C\C(CC)CCC[C@@]1(CC)C[C@H](CC)[C@H](CC(O)=O)OO1

> <INCHI_IDENTIFIER>
InChI=1S/C20H36O4/c1-5-9-11-16(6-2)12-10-13-20(8-4)15-17(7-3)18(23-24-20)14-19(21)22/h9,11,16-18H,5-8,10,12-15H2,1-4H3,(H,21,22)/b11-9+/t16?,17-,18-,20-/m0/s1

> <INCHI_KEY>
KCBAKIPOBYUWOG-QIKPMYDRSA-N

> <FORMULA>
C20H36O4

> <MOLECULAR_WEIGHT>
340.504

> <EXACT_MASS>
340.261359639

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
40.53830823850271

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(3S,4S,6S)-4,6-diethyl-6-[(5E)-4-ethyloct-5-en-1-yl]-1,2-dioxan-3-yl]acetic acid

> <JCHEM_LOGP>
6.0780956816666665

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.578990335666833

> <JCHEM_PKA_STRONGEST_BASIC>
-4.8397701223594005

> <JCHEM_POLAR_SURFACE_AREA>
55.760000000000005

> <JCHEM_REFRACTIVITY>
97.1388

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
[(3S,4S,6S)-4,6-diethyl-6-[(5E)-4-ethyloct-5-en-1-yl]-1,2-dioxan-3-yl]acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  C   UNK     0      -8.056  -5.148   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.516  -5.148   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.746  -3.815   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.206  -3.815   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.436  -2.481   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.206  -1.147   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.436   0.186   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.896  -2.481   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.126  -1.147   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.414  -1.147   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.184   0.186   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.364  -0.804   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.811  -0.277   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.263   0.713   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.531   2.230   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.978   2.756   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.245   4.273   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.649   3.219   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.382   4.736   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.561   5.726   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       1.294   7.243   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       3.009   5.199   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       2.096   2.693   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       2.364   1.176   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    8                                                  
CONECT    6    5    7                                                       
CONECT    7    6                                                            
CONECT    8    5    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   14   24                                             
CONECT   12   11   13                                                       
CONECT   13   12                                                            
CONECT   14   11   15                                                       
CONECT   15   14   16   18                                                  
CONECT   16   15   17                                                       
CONECT   17   16                                                            
CONECT   18   15   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   18   24                                                       
CONECT   24   23   11                                                       
MASTER        0    0    0    0    0    0    0    0   24    0   48    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₃₆O₄

Average Mass

340.5040 Da

Monoisotopic Mass

340.26136 Da

IUPAC Name

2-[(3S,4S,6S)-4,6-diethyl-6-[(5E)-4-ethyloct-5-en-1-yl]-1,2-dioxan-3-yl]acetic acid

Traditional Name

[(3S,4S,6S)-4,6-diethyl-6-[(5E)-4-ethyloct-5-en-1-yl]-1,2-dioxan-3-yl]acetic acid

CAS Registry Number

Not Available

SMILES

CC\C=C\C(CC)CCC[C@@]1(CC)C[C@H](CC)[C@H](CC(O)=O)OO1

InChI Identifier

InChI=1S/C20H36O4/c1-5-9-11-16(6-2)12-10-13-20(8-4)15-17(7-3)18(23-24-20)14-19(21)22/h9,11,16-18H,5-8,10,12-15H2,1-4H3,(H,21,22)/b11-9+/t16?,17-,18-,20-/m0/s1

InChI Key

KCBAKIPOBYUWOG-QIKPMYDRSA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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
Bryopsis pennata	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1,2-dioxanes. These are organic compounds containing 1,2-dioxane, an aliphatic six-member ring with two oxygen atoms in ring positions 1 and 2.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Dioxanes

Sub Class

1,2-dioxanes

Direct Parent

1,2-dioxanes

Alternative Parents

Substituents

Ortho-dioxane
Dialkyl peroxide
Oxacycle
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

monocarboxylic acid (CHEBI:78769 )
polyketide (CHEBI:78769 )
organic peroxide (CHEBI:78769 )
dioxanes (CHEBI:78769 )

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	6.08	ChemAxon
pKa (Strongest Acidic)	4.58	ChemAxon
pKa (Strongest Basic)	-4.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	55.76 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	97.14 m³·mol⁻¹	ChemAxon
Polarizability	40.54 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

24662456

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

46879407

PDB ID

Not Available

ChEBI ID

78769

Good Scents ID

Not Available

References

General References

Anraku T: Anoxia/reoxygenation enhances spontaneous contractile activity via TRPA1 channel and COX2 activation in isolated rat whole bladder. Neurourol Urodyn. 2022 Sep 18. doi: 10.1002/nau.25045. [PubMed:36116068 ]
DeLong JP, Cressler CE: Stochasticity directs adaptive evolution toward nonequilibrium evolutionary attractors. Ecology. 2022 Sep 18:e3873. doi: 10.1002/ecy.3873. [PubMed:36116067 ]
Liu H, Shu F, Xu H, Ji C, Wang Y, Lou X, Luo P, Xiao S, Xia Z, Lv K: Ablative fractional carbon dioxide laser improves quality of life in patients with extensive burn scars: A nested case-control study. Lasers Surg Med. 2022 Sep 18. doi: 10.1002/lsm.23603. [PubMed:36116066 ]
Forcillo J, Robert-Halabi M, Soulez G, Potvin J: Transcatheter occlusion of a left ventricular outflow tract pseudoaneurysm using a "plug and coil" strategy. J Card Surg. 2022 Sep 18. doi: 10.1111/jocs.16963. [PubMed:36116065 ]
Onur R, Bayrak O, Coskun B, Tahra A, Ocakoglu G, Buyuran G, Mega E, Gungor Ugurlucan F, Ozturk GB: Clinical preferences and treatment attitudes among urologists, gynecologists, and geriatricians: An independent online questionnaire survey for comparison of treatment choices in the management of overactive bladder. Neurourol Urodyn. 2022 Sep 18. doi: 10.1002/nau.25050. [PubMed:36116064 ]
LOTUS database [Link]

Showing NP-Card for plakortide f free acid (NP0296120)

MOL for NP0296120 (plakortide f free acid)

3D MOL for NP0296120 (plakortide f free acid)

3D SDF for NP0296120 (plakortide f free acid)

3D-SDF for NP0296120 (plakortide f free acid)

PDB for NP0296120 (plakortide f free acid)

3D PDB for NP0296120 (plakortide f free acid)

SMILES for NP0296120 (plakortide f free acid)

INCHI for NP0296120 (plakortide f free acid)

Structure for NP0296120 (plakortide f free acid)

3D Structure for NP0296120 (plakortide f free acid)