NP-MRD: Showing NP-Card for myrsinoic acid f (NP0141931)

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Record Information

Version

2.0

Created at

2022-09-01 20:21:29 UTC

Updated at

2022-09-01 20:21:29 UTC

NP-MRD ID

NP0141931

Secondary Accession Numbers

None

Natural Product Identification

Common Name

myrsinoic acid f

Description

Myrsinoic acid F, also known as myrsinoate F, belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other. myrsinoic acid f is found in Myrsine seguinii. myrsinoic acid f was first documented in 2002 (PMID: 12005065). Based on a literature review very few articles have been published on myrsinoic acid F.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 53 54  0  0  0  0  0  0  0  0999 V2000
   -5.9974   -2.6355   -0.9528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6478   -1.1815   -0.9395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5063   -0.2369   -0.1850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5932   -0.7080   -1.5814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2695    0.6910   -1.5602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0178    1.1729   -1.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0331    0.5085   -0.4857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1126   -0.9476   -0.3580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8323    1.2611   -0.0016 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7420    1.0902    1.4909 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    1.2768    1.7102 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3984    1.6857    2.8329 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7940    1.7761    2.7602 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5372    2.2031    3.9255 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9415    2.4853    4.9795 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9092    2.2959    3.8633 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4025    1.4489    1.5639 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7262    1.0392    0.4375 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4242    0.6929   -0.8219 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5073   -0.7758   -1.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6601   -1.4043   -1.1367 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9774   -0.7162   -1.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6755   -2.8950   -1.3414 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3520    0.9553    0.5244 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3673    0.5815   -0.4109 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0618   -2.7038   -1.2126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4373   -3.1807   -1.7287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8689   -3.0359    0.0654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9842    0.5258   -0.8517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3731   -0.8047    0.2363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9191    0.2406    0.6052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9967   -1.4200   -2.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0872    1.2259   -0.9623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4196    1.1835   -2.5887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8854    2.2872   -1.0882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2745   -1.2593    0.3471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8370   -1.4884   -1.2937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0132   -1.3398    0.1469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8480    2.3045   -0.3257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3329    1.8746    2.0265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0172    0.0777    1.7871 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9106    1.9423    3.7733 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4201    2.8906    3.2261 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4762    1.5261    1.5316 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8053    1.1410   -1.6521 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4126    1.1859   -0.8902 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5978   -1.3538   -1.0904 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2726   -0.2540   -2.0122 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9989    0.0650   -0.2693 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7474   -1.4526   -0.7589 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6601   -3.3207   -1.2892 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2246   -3.3353   -0.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1948   -3.1857   -2.2624 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  3
 21 22  1  0
 21 23  1  0
 18 24  2  0
 24 25  1  0
 13 14  1  0
 14 16  1  0
 14 15  2  0
 25  9  1  0
 24 11  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
  6 35  1  0
  8 36  1  0
  8 37  1  0
  8 38  1  0
  9 39  1  1
 10 40  1  0
 10 41  1  0
 12 42  1  0
 17 44  1  0
 19 45  1  0
 19 46  1  0
 20 47  1  0
 22 48  1  0
 22 49  1  0
 22 50  1  0
 23 51  1  0
 23 52  1  0
 23 53  1  0
 16 43  1  0
M  END


  Mrv1652309012222212D          

 25 26  0  0  0  0            999 V2000
   -1.8212    2.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    1.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    1.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212    0.7310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837   -1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812   -0.2854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    0.9521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -3.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -3.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    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
  2  4  2  0  0  0  0
  4  5  1  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
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 13 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 18 24  2  0  0  0  0
 11 24  1  0  0  0  0
 24 25  1  0  0  0  0
  9 25  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0141931

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)=CC\C=C(/C)C1CC2=CC(=CC(CC=C(C)C)=C2O1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H28O3/c1-14(2)7-6-8-16(5)20-13-18-12-19(22(23)24)11-17(21(18)25-20)10-9-15(3)4/h7-9,11-12,20H,6,10,13H2,1-5H3,(H,23,24)/b16-8+

> <INCHI_KEY>
FOCRIHXZXHBZHM-LZYBPNLTSA-N

> <FORMULA>
C22H28O3

> <MOLECULAR_WEIGHT>
340.463

> <EXACT_MASS>
340.203844762

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
39.21392274177357

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-(3-methylbut-2-en-1-yl)-2-[(2E)-6-methylhepta-2,5-dien-2-yl]-2,3-dihydro-1-benzofuran-5-carboxylic acid

> <ALOGPS_LOGP>
5.49

> <JCHEM_LOGP>
5.877771733666666

> <ALOGPS_LOGS>
-5.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.308969447840783

> <JCHEM_PKA_STRONGEST_BASIC>
-4.912159814974375

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
105.31979999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.28e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-(3-methylbut-2-en-1-yl)-2-[(2E)-6-methylhepta-2,5-dien-2-yl]-2,3-dihydro-1-benzofuran-5-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 01-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-SEP-22         0                                  
HETATM    1  C   UNK     0      -3.400   4.032   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.630   2.698   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.090   2.698   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.400   1.365   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.630   0.031   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.090   0.031   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.320  -1.303   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.090  -2.637   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.220  -1.303   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.126  -0.057   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.590  -0.533   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.924   0.237   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.258  -0.533   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.591   0.237   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       8.925  -0.533   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       7.591   1.777   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       6.258  -2.073   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.924  -2.843   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.924  -4.383   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.258  -5.153   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.258  -6.693   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.591  -7.463   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.924  -7.463   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.590  -2.073   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       2.126  -2.549   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   25                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   24                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   17                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   13   18                                                       
CONECT   18   17   19   24                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   18   11   25                                                  
CONECT   25   24    9                                                       
MASTER        0    0    0    0    0    0    0    0   25    0   52    0
END

View in JSmol

Synonyms

Value	Source
5-Carboxy-2,3-dihydro-2-(1',5'-dimethyl-1'e,4'-hexadienyl)-7-(3''-methyl-2''-butenyl)benzofuran	ChEBI
Myrsinoate F	Generator

Chemical Formula

C₂₂H₂₈O₃

Average Mass

340.4630 Da

Monoisotopic Mass

340.20384 Da

IUPAC Name

7-(3-methylbut-2-en-1-yl)-2-[(2E)-6-methylhepta-2,5-dien-2-yl]-2,3-dihydro-1-benzofuran-5-carboxylic acid

Traditional Name

7-(3-methylbut-2-en-1-yl)-2-[(2E)-6-methylhepta-2,5-dien-2-yl]-2,3-dihydro-1-benzofuran-5-carboxylic acid

CAS Registry Number

Not Available

SMILES

CC(C)=CC\C=C(/C)C1CC2=CC(=CC(CC=C(C)C)=C2O1)C(O)=O

InChI Identifier

InChI=1S/C22H28O3/c1-14(2)7-6-8-16(5)20-13-18-12-19(22(23)24)11-17(21(18)25-20)10-9-15(3)4/h7-9,11-12,20H,6,10,13H2,1-5H3,(H,23,24)/b16-8+

InChI Key

FOCRIHXZXHBZHM-LZYBPNLTSA-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
Myrsine seguinii	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Bicyclic monoterpenoids

Alternative Parents

Substituents

Aromatic monoterpenoid
Bicyclic monoterpenoid
Coumaran
Alkyl aryl ether
Benzenoid
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Ether
Carboxylic acid
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

monocarboxylic acid (CHEBI:66429 )
1-benzofurans (CHEBI:66429 )

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	5.49	ALOGPS
logP	5.88	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	4.31	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	46.53 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	105.32 m³·mol⁻¹	ChemAxon
Polarizability	39.21 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	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

8602812

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10427384

PDB ID

Not Available

ChEBI ID

66429

Good Scents ID

Not Available

References

General References

Hirota M, Miyazaki S, Minakuchi T, Takagi T, Shibata H: Myrsinoic acids B, C and F, anti-inflammatory compounds from Myrsine seguinii. Biosci Biotechnol Biochem. 2002 Mar;66(3):655-9. doi: 10.1271/bbb.66.655. [PubMed:12005065 ]
LOTUS database [Link]

Showing NP-Card for myrsinoic acid f (NP0141931)

MOL for NP0141931 (myrsinoic acid f)

3D MOL for NP0141931 (myrsinoic acid f)

3D SDF for NP0141931 (myrsinoic acid f)

3D-SDF for NP0141931 (myrsinoic acid f)

PDB for NP0141931 (myrsinoic acid f)

3D PDB for NP0141931 (myrsinoic acid f)

SMILES for NP0141931 (myrsinoic acid f)

INCHI for NP0141931 (myrsinoic acid f)

Structure for NP0141931 (myrsinoic acid f)

3D Structure for NP0141931 (myrsinoic acid f)