NP-MRD: Showing NP-Card for Terricolyne (NP0008782)

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Record Information

Version

2.0

Created at

2020-12-09 06:17:14 UTC

Updated at

2021-07-15 17:01:23 UTC

NP-MRD ID

NP0008782

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Terricolyne

Provided By

NPAtlas

Description

Terricolyne belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring. Terricolyne is found in Neurospora terricola. Terricolyne was first documented in 2009 (PMID: 19795843). Based on a literature review very few articles have been published on Terricolyne.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242106303D          

 26 26  0  0  0  0            999 V2000
    5.5106   -0.6851    0.2810 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3583   -0.4458    0.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9284   -0.1715   -0.2909 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9661    0.5022   -1.5347 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3399    0.7595    0.7417 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0805    1.1521    0.4123 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1085    0.5690    0.2155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1562    1.4265   -0.1382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4364    0.9925   -0.3744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7338   -0.3358   -0.2670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1286   -0.7637   -0.5305 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8135   -0.7094    0.7011 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7310   -1.2086    0.0786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4254   -0.7630    0.3193 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5051   -0.8919    0.5037 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4024   -1.1232   -0.3421 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1169    1.4681   -1.2856 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0159    1.6722    0.7191 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4516    0.3301    1.7654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9954    2.5046   -0.2438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2268    1.7028   -0.6496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1922   -1.7938   -0.9386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6434   -0.0381   -1.1935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4012   -0.0047    1.2801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9954   -2.2517    0.1559 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3123   -1.4867    0.5940 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  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  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  7  1  0  0  0  0
  1 15  1  0  0  0  0
  3 16  1  6  0  0  0
  4 17  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
M  END


  Mrv1652306242106303D          

 26 26  0  0  0  0            999 V2000
    5.5106   -0.6851    0.2810 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3583   -0.4458    0.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9284   -0.1715   -0.2909 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9661    0.5022   -1.5347 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3399    0.7595    0.7417 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0805    1.1521    0.4123 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1085    0.5690    0.2155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1562    1.4265   -0.1382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4364    0.9925   -0.3744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7338   -0.3358   -0.2670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1286   -0.7637   -0.5305 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8135   -0.7094    0.7011 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7310   -1.2086    0.0786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4254   -0.7630    0.3193 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5051   -0.8919    0.5037 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4024   -1.1232   -0.3421 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1169    1.4681   -1.2856 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0159    1.6722    0.7191 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4516    0.3301    1.7654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9954    2.5046   -0.2438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2268    1.7028   -0.6496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1922   -1.7938   -0.9386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6434   -0.0381   -1.1935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4012   -0.0047    1.2801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9954   -2.2517    0.1559 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3123   -1.4867    0.5940 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  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  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  7  1  0  0  0  0
  1 15  1  0  0  0  0
  3 16  1  6  0  0  0
  4 17  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0008782

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])C1=C([H])C([H])=C(OC([H])([H])[C@@]([H])(O[H])C#C[H])C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C11H12O3/c1-2-10(13)8-14-11-5-3-9(7-12)4-6-11/h1,3-6,10,12-13H,7-8H2/t10-/m0/s1

> <INCHI_KEY>
MWNWDGVAPVLTNK-JTQLQIEISA-N

> <FORMULA>
C11H12O3

> <MOLECULAR_WEIGHT>
192.214

> <EXACT_MASS>
192.078644246

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
20.48262670821825

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-1-[4-(hydroxymethyl)phenoxy]but-3-yn-2-ol

> <ALOGPS_LOGP>
0.53

> <JCHEM_LOGP>
0.6459728869999999

> <ALOGPS_LOGS>
-2.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.02500933186207

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.927147387629386

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7900075542963565

> <JCHEM_POLAR_SURFACE_AREA>
49.69

> <JCHEM_REFRACTIVITY>
52.8798

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.70e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-1-[4-(hydroxymethyl)phenoxy]but-3-yn-2-ol

> <JCHEM_VEBER_RULE>
0

$$$$

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       5.511  -0.685   0.281  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.358  -0.446   0.021  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.928  -0.172  -0.291  0.00  0.00           C+0
HETATM    4  O   UNK     0       2.966   0.502  -1.535  0.00  0.00           O+0
HETATM    5  C   UNK     0       2.340   0.760   0.742  0.00  0.00           C+0
HETATM    6  O   UNK     0       1.081   1.152   0.412  0.00  0.00           O+0
HETATM    7  C   UNK     0      -0.109   0.569   0.216  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.156   1.427  -0.138  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.436   0.993  -0.374  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.734  -0.336  -0.267  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.129  -0.764  -0.531  0.00  0.00           C+0
HETATM   12  O   UNK     0      -4.814  -0.709   0.701  0.00  0.00           O+0
HETATM   13  C   UNK     0      -1.731  -1.209   0.079  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.425  -0.763   0.319  0.00  0.00           C+0
HETATM   15  H   UNK     0       6.505  -0.892   0.504  0.00  0.00           H+0
HETATM   16  H   UNK     0       2.402  -1.123  -0.342  0.00  0.00           H+0
HETATM   17  H   UNK     0       3.117   1.468  -1.286  0.00  0.00           H+0
HETATM   18  H   UNK     0       3.016   1.672   0.719  0.00  0.00           H+0
HETATM   19  H   UNK     0       2.452   0.330   1.765  0.00  0.00           H+0
HETATM   20  H   UNK     0      -0.995   2.505  -0.244  0.00  0.00           H+0
HETATM   21  H   UNK     0      -3.227   1.703  -0.650  0.00  0.00           H+0
HETATM   22  H   UNK     0      -4.192  -1.794  -0.939  0.00  0.00           H+0
HETATM   23  H   UNK     0      -4.643  -0.038  -1.194  0.00  0.00           H+0
HETATM   24  H   UNK     0      -4.401  -0.005   1.280  0.00  0.00           H+0
HETATM   25  H   UNK     0      -1.995  -2.252   0.156  0.00  0.00           H+0
HETATM   26  H   UNK     0       0.312  -1.487   0.594  0.00  0.00           H+0
CONECT    1    2   15                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    5   16                                             
CONECT    4    3   17                                                       
CONECT    5    3    6   18   19                                             
CONECT    6    5    7                                                       
CONECT    7    6    8   14                                                  
CONECT    8    7    9   20                                                  
CONECT    9    8   10   21                                                  
CONECT   10    9   11   13                                                  
CONECT   11   10   12   22   23                                             
CONECT   12   11   24                                                       
CONECT   13   10   14   25                                                  
CONECT   14   13    7   26                                                  
CONECT   15    1                                                            
CONECT   16    3                                                            
CONECT   17    4                                                            
CONECT   18    5                                                            
CONECT   19    5                                                            
CONECT   20    8                                                            
CONECT   21    9                                                            
CONECT   22   11                                                            
CONECT   23   11                                                            
CONECT   24   12                                                            
CONECT   25   13                                                            
CONECT   26   14                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   52    0
END

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

Synonyms

Not Available

Chemical Formula

C₁₁H₁₂O₃

Average Mass

192.2140 Da

Monoisotopic Mass

192.07864 Da

IUPAC Name

(2S)-1-[4-(hydroxymethyl)phenoxy]but-3-yn-2-ol

Traditional Name

(2S)-1-[4-(hydroxymethyl)phenoxy]but-3-yn-2-ol

CAS Registry Number

Not Available

SMILES

OCC1=CC=C(OC[C@@H](O)C#C)C=C1

InChI Identifier

InChI=1S/C11H12O3/c1-2-10(13)8-14-11-5-3-9(7-12)4-6-11/h1,3-6,10,12-13H,7-8H2/t10-/m0/s1

InChI Key

MWNWDGVAPVLTNK-JTQLQIEISA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, Acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, Acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, Acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, Acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, Acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, Acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, Acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, Acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, Acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, Acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, Acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, Acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, Acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, Acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, Acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, Acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, Acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, Acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, Acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, Acetone-d6, 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
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, acetone, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, acetone, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, acetone, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, acetone, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, acetone, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, acetone, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, acetone, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, acetone, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, acetone, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, acetone, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, acetone, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, acetone, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, acetone, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, acetone, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, acetone, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, acetone, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, acetone, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, acetone, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, acetone, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, acetone, 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
Neurospora terricola	NPAtlas	19795843

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenol ethers

Sub Class

Not Available

Direct Parent

Phenol ethers

Alternative Parents

Substituents

Phenoxy compound
Phenol ether
Benzyl alcohol
Alkyl aryl ether
Monocyclic benzene moiety
Secondary alcohol
Acetylide
Ether
Organic oxygen compound
Hydrocarbon derivative
Aromatic alcohol
Primary alcohol
Organooxygen compound
Alcohol
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	0.53	ALOGPS
logP	0.65	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	12.93	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	49.69 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	52.88 m³·mol⁻¹	ChemAxon
Polarizability	20.48 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

NPA018751

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00048196

Chemspider ID

24654296

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

46882750

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Zhang F, Liu S, Lu X, Guo L, Zhang H, Che Y: Allenyl and alkynyl phenyl ethers from the endolichenic fungus Neurospora terricola. J Nat Prod. 2009 Oct;72(10):1782-5. doi: 10.1021/np900512k. [PubMed:19795843 ]

Showing NP-Card for Terricolyne (NP0008782)

MOL for NP0008782 (Terricolyne)

3D MOL for NP0008782 (Terricolyne)

3D SDF for NP0008782 (Terricolyne)

3D-SDF for NP0008782 (Terricolyne)

PDB for NP0008782 (Terricolyne)

3D PDB for NP0008782 (Terricolyne)

SMILES for NP0008782 (Terricolyne)

INCHI for NP0008782 (Terricolyne)

Structure for NP0008782 (Terricolyne)

3D Structure for NP0008782 (Terricolyne)