NP-MRD: Showing NP-Card for Mammea A/AB cyclo F (NP0045993)

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Record Information

Version

2.0

Created at

2022-03-17 19:46:38 UTC

Updated at

2022-03-17 19:46:38 UTC

NP-MRD ID

NP0045993

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Mammea A/AB cyclo F

Description

Mammea A/AB cyclo F, also known as MAB3, belongs to the class of organic compounds known as prenylated neoflavonoids. These are neoflavonoids that features a C5-isoprenoid substituent at any position of the A, B, or C ring. Neoflavonoids are compounds with a structure based on the 4-phenylchromene backbone. Thus, mammea a/ab cyclo F is considered to be a flavonoid lipid molecule. Mammea A/AB cyclo F is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Outside of the human body, Mammea A/AB cyclo F has been detected, but not quantified in, fruits and mammee apples. Mammea A/AB cyclo F is found in Kielmeyera pumila, Mammea africana and Mesua ferrea. This could make mammea a/ab cyclo F a potential biomarker for the consumption of these foods.

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 05061305272D          

 31 34  0  0  0  0            999 V2000
   -2.4309    3.1402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5617    1.7377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5668   -0.8264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3001    0.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6063    3.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3413    3.3205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5167    3.2948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7759    2.6193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1267    2.5677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3859    1.8923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4005   -0.2691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6059    0.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1717    2.4647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5613    1.8665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1713    1.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1321    0.3610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1643    0.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2159   -0.2887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3467    1.1137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0875    1.7892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3471    2.4905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9121    1.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9567    0.3867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3025    1.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8655   -0.3918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6506   -0.9900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0429    3.2175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3021    2.5420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4309   -1.0931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1037    0.8656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3913   -0.3145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  7  6  2  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  2  0  0  0  0
 13  2  1  0  0  0  0
 13  5  1  0  0  0  0
 14  9  2  0  0  0  0
 14 10  1  0  0  0  0
 15 12  2  0  0  0  0
 15 14  1  0  0  0  0
 16 11  1  0  0  0  0
 17 11  1  0  0  0  0
 18 12  1  0  0  0  0
 19 15  1  0  0  0  0
 21 13  1  0  0  0  0
 21 20  1  0  0  0  0
 22 19  2  0  0  0  0
 22 20  1  0  0  0  0
 23 16  2  0  0  0  0
 23 19  1  0  0  0  0
 24 16  1  0  0  0  0
 24 20  2  0  0  0  0
 25  3  1  0  0  0  0
 25  4  1  0  0  0  0
 25 17  1  0  0  0  0
 26 18  2  0  0  0  0
 27 21  2  0  0  0  0
 28 22  1  0  0  0  0
 29 25  1  0  0  0  0
 30 17  1  0  0  0  0
 30 24  1  0  0  0  0
 31 18  1  0  0  0  0
 31 23  1  0  0  0  0
M  END


  Mrv0541 05061305272D          

 31 34  0  0  0  0            999 V2000
   -2.4309    3.1402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5617    1.7377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5668   -0.8264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3001    0.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6063    3.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3413    3.3205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5167    3.2948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7759    2.6193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1267    2.5677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3859    1.8923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4005   -0.2691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6059    0.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1717    2.4647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5613    1.8665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1713    1.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1321    0.3610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1643    0.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2159   -0.2887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3467    1.1137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0875    1.7892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3471    2.4905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9121    1.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9567    0.3867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3025    1.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8655   -0.3918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6506   -0.9900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0429    3.2175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3021    2.5420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4309   -1.0931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1037    0.8656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3913   -0.3145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  7  6  2  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  2  0  0  0  0
 13  2  1  0  0  0  0
 13  5  1  0  0  0  0
 14  9  2  0  0  0  0
 14 10  1  0  0  0  0
 15 12  2  0  0  0  0
 15 14  1  0  0  0  0
 16 11  1  0  0  0  0
 17 11  1  0  0  0  0
 18 12  1  0  0  0  0
 19 15  1  0  0  0  0
 21 13  1  0  0  0  0
 21 20  1  0  0  0  0
 22 19  2  0  0  0  0
 22 20  1  0  0  0  0
 23 16  2  0  0  0  0
 23 19  1  0  0  0  0
 24 16  1  0  0  0  0
 24 20  2  0  0  0  0
 25  3  1  0  0  0  0
 25  4  1  0  0  0  0
 25 17  1  0  0  0  0
 26 18  2  0  0  0  0
 27 21  2  0  0  0  0
 28 22  1  0  0  0  0
 29 25  1  0  0  0  0
 30 17  1  0  0  0  0
 30 24  1  0  0  0  0
 31 18  1  0  0  0  0
 31 23  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0045993

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(C)C(=O)C1=C2OC(CC2=C2OC(=O)C=C(C3=CC=CC=C3)C2=C1O)C(C)(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C25H26O6/c1-5-13(2)21(27)20-22(28)19-15(14-9-7-6-8-10-14)12-18(26)31-23(19)16-11-17(25(3,4)29)30-24(16)20/h6-10,12-13,17,28-29H,5,11H2,1-4H3

> <INCHI_KEY>
AVIZABGQXBMRCJ-UHFFFAOYSA-N

> <FORMULA>
C25H26O6

> <MOLECULAR_WEIGHT>
422.4703

> <EXACT_MASS>
422.172938564

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
45.57067957866722

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-hydroxy-8-(2-hydroxypropan-2-yl)-6-(2-methylbutanoyl)-4-phenyl-2H,8H,9H-furo[2,3-h]chromen-2-one

> <ALOGPS_LOGP>
4.17

> <JCHEM_LOGP>
4.757765171999999

> <ALOGPS_LOGS>
-4.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.29646625015084

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.450525326367961

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1064568286553094

> <JCHEM_POLAR_SURFACE_AREA>
93.06000000000002

> <JCHEM_REFRACTIVITY>
126.07969999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.19e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-hydroxy-8-(2-hydroxypropan-2-yl)-6-(2-methylbutanoyl)-4-phenyl-8H,9H-furo[2,3-h]chromen-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -4.538   5.862   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.915   3.244   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.791  -1.543   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.294   0.578   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.998   5.910   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.237   6.198   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.698   6.150   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.048   4.889   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.970   4.793   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.320   3.532   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.748  -0.502   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.864   0.818   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.187   4.601   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.781   3.484   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.053   2.127   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.247   0.674   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.173   0.080   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.136  -0.539   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.514   2.079   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.163   3.340   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.648   4.649   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.703   3.388   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.786   0.722   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.565   1.983   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.482  -0.731   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       4.948  -1.848   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       0.080   6.006   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       2.431   4.745   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -2.671  -2.040   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -2.060   1.616   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       2.597  -0.587   0.000  0.00  0.00           O+0
CONECT    1    5                                                            
CONECT    2   13                                                            
CONECT    3   25                                                            
CONECT    4   25                                                            
CONECT    5    1   13                                                       
CONECT    6    7    8                                                       
CONECT    7    6    9                                                       
CONECT    8    6   10                                                       
CONECT    9    7   14                                                       
CONECT   10    8   14                                                       
CONECT   11   16   17                                                       
CONECT   12   15   18                                                       
CONECT   13    2    5   21                                                  
CONECT   14    9   10   15                                                  
CONECT   15   12   14   19                                                  
CONECT   16   11   23   24                                                  
CONECT   17   11   25   30                                                  
CONECT   18   12   26   31                                                  
CONECT   19   15   22   23                                                  
CONECT   20   21   22   24                                                  
CONECT   21   13   20   27                                                  
CONECT   22   19   20   28                                                  
CONECT   23   16   19   31                                                  
CONECT   24   16   20   30                                                  
CONECT   25    3    4   17   29                                             
CONECT   26   18                                                            
CONECT   27   21                                                            
CONECT   28   22                                                            
CONECT   29   25                                                            
CONECT   30   17   24                                                       
CONECT   31   18   23                                                       
MASTER        0    0    0    0    0    0    0    0   31    0   68    0
END

View in JSmol

Synonyms

Value	Source
1,2-Dihydro-5-hydroxy-2-(1-hydroxy-1-methylethyl)-4-(2-methylbutyryl)-6-phenylfurano[2,3-H][1]benzopyran-8-one	HMDB
8,9-Dihydro-5-hydroxy-8-(1-hydroxy-1-methylethyl)-6-(2-methyl-1-oxobutyl)-4-phenyl-2H-furo[2,3-H]-1-benzopyran-2-one, 9ci	HMDB
MAB3	HMDB

Chemical Formula

C₂₅H₂₆O₆

Average Mass

422.4703 Da

Monoisotopic Mass

422.17294 Da

IUPAC Name

5-hydroxy-8-(2-hydroxypropan-2-yl)-6-(2-methylbutanoyl)-4-phenyl-2H,8H,9H-furo[2,3-h]chromen-2-one

Traditional Name

5-hydroxy-8-(2-hydroxypropan-2-yl)-6-(2-methylbutanoyl)-4-phenyl-8H,9H-furo[2,3-h]chromen-2-one

CAS Registry Number

30390-13-7

SMILES

CCC(C)C(=O)C1=C2OC(CC2=C2OC(=O)C=C(C3=CC=CC=C3)C2=C1O)C(C)(C)O

InChI Identifier

InChI=1S/C25H26O6/c1-5-13(2)21(27)20-22(28)19-15(14-9-7-6-8-10-14)12-18(26)31-23(19)16-11-17(25(3,4)29)30-24(16)20/h6-10,12-13,17,28-29H,5,11H2,1-4H3

InChI Key

AVIZABGQXBMRCJ-UHFFFAOYSA-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

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Kielmeyera pumila	LOTUS Database	35616633
Mammea africana	Plant	KNApSAcK
Mammea americana	FooDB	KNAPSACK
Mesua ferrea	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as prenylated neoflavonoids. These are neoflavonoids that features a C5-isoprenoid substituent at any position of the A, B, or C ring. Neoflavonoids are compounds with a structure based on the 4-phenylchromene backbone.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Neoflavonoids

Sub Class

Prenylated neoflavonoids

Direct Parent

Prenylated neoflavonoids

Alternative Parents

Substituents

Prenylated neoflavonoid
4-phenylcoumarin
Angular furanocoumarin
Furanocoumarin
Butyrophenone
Coumarin
Benzopyran
1-benzopyran
Coumaran
Aryl alkyl ketone
Aryl ketone
Alkyl aryl ether
Pyranone
Monocyclic benzene moiety
Benzenoid
Pyran
Vinylogous acid
Heteroaromatic compound
Tertiary alcohol
Lactone
Ketone
Organoheterocyclic compound
Ether
Oxacycle
Organooxygen compound
Hydrocarbon derivative
Alcohol
Organic oxygen compound
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Neoflavonoids (LMPK12100014 )

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	4.17	ALOGPS
logP	4.76	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	8.45	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	93.06 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	126.08 m³·mol⁻¹	ChemAxon
Polarizability	45.57 Å³	ChemAxon
Number of Rings	4	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

HMDB ID

HMDB0030713

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB002635

KNApSAcK ID

C00010225

Chemspider ID

10190950

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21579161

PDB ID

Not Available

ChEBI ID

546083

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Mammea A/AB cyclo F (NP0045993)

MOL for NP0045993 (Mammea A/AB cyclo F)

3D MOL for NP0045993 (Mammea A/AB cyclo F)

3D SDF for NP0045993 (Mammea A/AB cyclo F)

3D-SDF for NP0045993 (Mammea A/AB cyclo F)

PDB for NP0045993 (Mammea A/AB cyclo F)

3D PDB for NP0045993 (Mammea A/AB cyclo F)

SMILES for NP0045993 (Mammea A/AB cyclo F)

INCHI for NP0045993 (Mammea A/AB cyclo F)

Structure for NP0045993 (Mammea A/AB cyclo F)

3D Structure for NP0045993 (Mammea A/AB cyclo F)