NP-MRD: Showing NP-Card for Acidissiminin epoxide (NP0084794)

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Record Information

Version

2.0

Created at

2022-04-29 05:26:32 UTC

Updated at

2022-04-29 05:26:32 UTC

NP-MRD ID

NP0084794

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Acidissiminin epoxide

Description

Acidissiminin epoxide, also known as severine palmitate, belongs to the class of organic compounds known as benzamides. These are organic compounds containing a carboxamido substituent attached to a benzene ring. Acidissiminin epoxide is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, Acidissiminin epoxide has been detected, but not quantified in, beverages and fruits. Acidissiminin epoxide is found in Limonia acidissima. This could make acidissiminin epoxide a potential biomarker for the consumption of these foods.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 08271307242D          

 49 51  0  0  0  0            999 V2000
  -13.8083    1.6571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8083    0.8321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5228    0.4196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2372    0.8321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2372    1.6571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5228    2.0696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5228    2.8946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8083    3.3071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8083    4.1321    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0938    4.5446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0938    5.3696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2359   -0.4054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9504   -0.8179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.2677   -1.2179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.9504    4.1321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.9504    0.8321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.5215    0.8321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3768    0.8321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9478    0.8321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2333    0.4196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1956    0.4196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6356   -0.1233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3 20  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 25  1  0  0  0  0
 12 13  1  0  0  0  0
 12 22  1  0  0  0  0
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 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
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 24 29  2  0  0  0  0
 25 26  2  0  0  0  0
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 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
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 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 31 15  1  0  0  0  0
 23 12  1  0  0  0  0
 22 49  1  0  0  0  0
M  END

     RDKit          3D

114116  0  0  0  0  0  0  0  0999 V2000
    9.9502    3.9441   -1.6710 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5134    2.5421   -1.4689 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4419    2.5678   -0.2859 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0688    1.2284   -0.0534 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9710    0.2027    0.2248 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5417   -1.1449    0.4514 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7869    0.0079    0.2369 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8411   -0.2250   -0.6057 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 08271307242D          

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  1  2  2  0  0  0  0
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M  END
> <DATABASE_ID>
NP0084794

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCCCC(=O)OC(CC1OC1(C)C)C(\C)=C\COC1=CC=C(CCNC(=O)C2=CC=CC=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C43H65NO5/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25-41(45)48-39(34-40-43(3,4)49-40)35(2)31-33-47-38-28-26-36(27-29-38)30-32-44-42(46)37-23-20-19-21-24-37/h19-21,23-24,26-29,31,39-40H,5-18,22,25,30,32-34H2,1-4H3,(H,44,46)/b35-31+

> <INCHI_KEY>
HFHPIKRMXPBEKX-JSLDZMDGSA-N

> <FORMULA>
C43H65NO5

> <MOLECULAR_WEIGHT>
675.9799

> <EXACT_MASS>
675.486274195

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
84.78219095246313

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3E)-1-(3,3-dimethyloxiran-2-yl)-3-methyl-5-{4-[2-(phenylformamido)ethyl]phenoxy}pent-3-en-2-yl octadecanoate

> <ALOGPS_LOGP>
9.99

> <JCHEM_LOGP>
11.451836518333334

> <ALOGPS_LOGS>
-7.59

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.004492845936461

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8393011622400092

> <JCHEM_POLAR_SURFACE_AREA>
77.16

> <JCHEM_REFRACTIVITY>
201.88750000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
28

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.74e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3E)-1-(3,3-dimethyloxiran-2-yl)-3-methyl-5-{4-[2-(phenylformamido)ethyl]phenoxy}pent-3-en-2-yl octadecanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 27-AUG-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-AUG-13         0                                  
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HETATM    3  C   UNK     0     -27.109   0.783   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -28.443   1.553   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -28.443   3.093   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -27.109   3.863   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -27.109   5.403   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -25.775   6.173   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0     -25.775   7.713   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0     -24.442   8.483   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0     -24.442  10.023   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0     -19.107  -0.757   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -20.441  -1.527   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -21.774  -0.757   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0     -21.774   0.783   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0     -23.108  -3.067   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -23.108  -1.527   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -24.442  -0.757   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -25.775  -1.527   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0     -27.109  -0.757   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0     -17.300  -2.273   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -17.567  -0.757   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0     -18.337   0.577   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0     -23.108   6.173   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -23.108   7.713   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -21.774   8.483   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -20.441   7.713   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -20.441   6.173   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -21.774   5.403   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0     -20.441   3.093   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0     -20.441   1.553   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -19.107   0.783   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -17.773   1.553   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -16.440   0.783   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -15.106   1.553   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -13.772   0.783   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -12.439   1.553   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -11.105   0.783   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -9.771   1.553   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -8.438   0.783   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -7.104   1.553   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -5.770   0.783   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -4.437   1.553   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -3.103   0.783   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -1.769   1.553   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -0.435   0.783   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       0.898   1.553   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       2.232   0.783   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0     -16.120  -0.230   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   20                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    1    5    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   25                                                  
CONECT   11   10                                                            
CONECT   12   13   22   23                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   17                                                  
CONECT   15   14   31                                                       
CONECT   16   17                                                            
CONECT   17   14   16   18                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20    3   19                                                       
CONECT   21   22                                                            
CONECT   22   12   21   23   49                                             
CONECT   23   22   12                                                       
CONECT   24   25   29                                                       
CONECT   25   10   24   26                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   24   28                                                       
CONECT   30   31                                                            
CONECT   31   30   32   15                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47                                                            
CONECT   49   22                                                            
MASTER        0    0    0    0    0    0    0    0   49    0  102    0
END

View in JSmol

Synonyms

Value	Source
1-Hydroxy-5-oxo-2-phenylcyclohexanecarboxylic acid	HMDB
Severine palmitate	HMDB
N-[2-(4-{[(2E)-5-(3,3-dimethyloxiran-2-yl)-3-methyl-4-(octadecanoyloxy)pent-2-en-1-yl]oxy}phenyl)ethyl]benzenecarboximidate	Generator

Chemical Formula

C₄₃H₆₅NO₅

Average Mass

675.9799 Da

Monoisotopic Mass

675.48627 Da

IUPAC Name

(3E)-1-(3,3-dimethyloxiran-2-yl)-3-methyl-5-{4-[2-(phenylformamido)ethyl]phenoxy}pent-3-en-2-yl octadecanoate

Traditional Name

(3E)-1-(3,3-dimethyloxiran-2-yl)-3-methyl-5-{4-[2-(phenylformamido)ethyl]phenoxy}pent-3-en-2-yl octadecanoate

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCCC(=O)OC(CC1OC1(C)C)C(\C)=C\COC1=CC=C(CCNC(=O)C2=CC=CC=C2)C=C1

InChI Identifier

InChI=1S/C43H65NO5/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25-41(45)48-39(34-40-43(3,4)49-40)35(2)31-33-47-38-28-26-36(27-29-38)30-32-44-42(46)37-23-20-19-21-24-37/h19-21,23-24,26-29,31,39-40H,5-18,22,25,30,32-34H2,1-4H3,(H,44,46)/b35-31+

InChI Key

HFHPIKRMXPBEKX-JSLDZMDGSA-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
Limonia acidissima	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzamides. These are organic compounds containing a carboxamido substituent attached to a benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Benzamides

Alternative Parents

Substituents

Benzamide
Phenoxy compound
Benzoyl
Phenol ether
Alkyl aryl ether
Fatty acid ester
Fatty acyl
Carboxamide group
Carboxylic acid ester
Secondary carboxylic acid amide
Carboxylic acid derivative
Dialkyl ether
Oxirane
Ether
Oxacycle
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxygen compound
Organopnictogen compound
Carbonyl group
Organic oxide
Organonitrogen compound
Organooxygen compound
Organic nitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	9.99	ALOGPS
logP	11.45	ChemAxon
logS	-7.6	ALOGPS
pKa (Strongest Acidic)	15	ChemAxon
pKa (Strongest Basic)	-0.84	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	77.16 Å²	ChemAxon
Rotatable Bond Count	28	ChemAxon
Refractivity	201.89 m³·mol⁻¹	ChemAxon
Polarizability	84.78 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0038620

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB018014

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

102275987

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Acidissiminin epoxide (NP0084794)

MOL for NP0084794 (Acidissiminin epoxide)

3D MOL for NP0084794 (Acidissiminin epoxide)

3D SDF for NP0084794 (Acidissiminin epoxide)

3D-SDF for NP0084794 (Acidissiminin epoxide)

PDB for NP0084794 (Acidissiminin epoxide)

3D PDB for NP0084794 (Acidissiminin epoxide)

SMILES for NP0084794 (Acidissiminin epoxide)

INCHI for NP0084794 (Acidissiminin epoxide)

Structure for NP0084794 (Acidissiminin epoxide)

3D Structure for NP0084794 (Acidissiminin epoxide)