Hmdb loader

Showing metabocard for Pterosin F (HMDB0036606)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 21:45:57 UTC
Update Date2022-03-07 02:54:59 UTC
HMDB IDHMDB0036606
Secondary Accession Numbers
  • HMDB36606
Metabolite Identification
Common NamePterosin F
DescriptionPterosin F belongs to the class of organic compounds known as indanones. Indanones are compounds containing an indane ring bearing a ketone group. Pterosin F has been detected, but not quantified in, green vegetables and root vegetables. This could make pterosin F a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Pterosin F.
Structure
Data?1563862896
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0036606 (Pterosin F)


  Mrv0541 05061309142D          

 16 17  0  0  0  0            999 V2000
    2.7845    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    2.3479    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    2.9750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  8  1  1  0  0  0  0
  8  6  2  0  0  0  0
  9  2  1  0  0  0  0
  9  7  1  0  0  0  0
 10  3  1  0  0  0  0
 11  6  1  0  0  0  0
 11  7  1  0  0  0  0
 12  4  1  0  0  0  0
 12  8  1  0  0  0  0
 12 10  2  0  0  0  0
 13 10  1  0  0  0  0
 13 11  2  0  0  0  0
 14  9  1  0  0  0  0
 14 13  1  0  0  0  0
 15  5  1  0  0  0  0
 16 14  2  0  0  0  0
M  END
Download

3D MOL for HMDB0036606 (Pterosin F)

HMDB0036606
     RDKit          3D
Pterosin F
 33 34  0  0  0  0  0  0  0  0999 V2000
    1.7524    2.5980   -0.0166 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8257    1.4467    0.2066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5007    1.7459    0.3514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4074    0.7248    0.5613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9220   -0.5576    0.6143 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4283   -0.8402    0.4650 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9269   -2.2391    0.5239 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3405    0.1795    0.2548 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7897   -0.0670    0.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2697    0.0227   -1.3241 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0359   -0.3081   -1.2843 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.0705   -1.4626    0.8410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0060   -2.6067    1.3396 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2549   -0.6918    0.3451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2873   -0.8178   -1.1449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8879    0.7054    0.7634 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7454    2.4512    0.3978 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3412    3.5134    0.4940 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8279    2.8763   -1.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8950    2.7670    0.3100 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3572   -2.4232    1.5276 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1123   -2.9769    0.3779 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6933   -2.4568   -0.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0448   -1.1086    0.4555 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4255    0.5859    0.7441 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7600   -0.7615   -1.9529 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0622    0.9814   -1.8314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1902   -1.0459    0.8277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2807   -0.5041   -1.5720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4877   -0.1838   -1.5853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1033   -1.8748   -1.4747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3987    1.4902    0.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0465    0.8380    1.8638 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  5 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
  8  2  1  0
 16  4  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  3 20  1  0
  7 21  1  0
  7 22  1  0
  7 23  1  0
  9 24  1  0
  9 25  1  0
 10 26  1  0
 10 27  1  0
 14 28  1  0
 15 29  1  0
 15 30  1  0
 15 31  1  0
 16 32  1  0
 16 33  1  0
M  END
Download

3D SDF for HMDB0036606 (Pterosin F)


  Mrv0541 05061309142D          

 16 17  0  0  0  0            999 V2000
    2.7845    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    2.3479    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    2.9750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  8  1  1  0  0  0  0
  8  6  2  0  0  0  0
  9  2  1  0  0  0  0
  9  7  1  0  0  0  0
 10  3  1  0  0  0  0
 11  6  1  0  0  0  0
 11  7  1  0  0  0  0
 12  4  1  0  0  0  0
 12  8  1  0  0  0  0
 12 10  2  0  0  0  0
 13 10  1  0  0  0  0
 13 11  2  0  0  0  0
 14  9  1  0  0  0  0
 14 13  1  0  0  0  0
 15  5  1  0  0  0  0
 16 14  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036606

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1CC2=C(C1=O)C(C)=C(CCCl)C(C)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C14H17ClO/c1-8-6-11-7-9(2)14(16)13(11)10(3)12(8)4-5-15/h6,9H,4-5,7H2,1-3H3

> <INCHI_KEY>
DFJCTWMNTSWCRI-UHFFFAOYSA-N

> <FORMULA>
C14H17ClO

> <MOLECULAR_WEIGHT>
236.737

> <EXACT_MASS>
236.096792873

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
26.640772275949395

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-(2-chloroethyl)-2,5,7-trimethyl-2,3-dihydro-1H-inden-1-one

> <ALOGPS_LOGP>
3.58

> <JCHEM_LOGP>
4.282288353999999

> <ALOGPS_LOGS>
-4.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.09816974629793

> <JCHEM_PKA_STRONGEST_BASIC>
-7.523612339854454

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
69.00450000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.13e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-(2-chloroethyl)-2,5,7-trimethyl-2,3-dihydroinden-1-one

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0036606 (Pterosin F)

HMDB0036606
     RDKit          3D
Pterosin F
 33 34  0  0  0  0  0  0  0  0999 V2000
    1.7524    2.5980   -0.0166 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8257    1.4467    0.2066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5007    1.7459    0.3514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4074    0.7248    0.5613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9220   -0.5576    0.6143 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4283   -0.8402    0.4650 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9269   -2.2391    0.5239 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3405    0.1795    0.2548 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7897   -0.0670    0.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2697    0.0227   -1.3241 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0359   -0.3081   -1.2843 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.0705   -1.4626    0.8410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0060   -2.6067    1.3396 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2549   -0.6918    0.3451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2873   -0.8178   -1.1449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8879    0.7054    0.7634 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7454    2.4512    0.3978 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3412    3.5134    0.4940 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8279    2.8763   -1.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8950    2.7670    0.3100 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3572   -2.4232    1.5276 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1123   -2.9769    0.3779 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6933   -2.4568   -0.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0448   -1.1086    0.4555 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4255    0.5859    0.7441 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7600   -0.7615   -1.9529 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0622    0.9814   -1.8314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1902   -1.0459    0.8277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2807   -0.5041   -1.5720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4877   -0.1838   -1.5853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1033   -1.8748   -1.4747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3987    1.4902    0.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0465    0.8380    1.8638 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  5 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
  8  2  1  0
 16  4  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  3 20  1  0
  7 21  1  0
  7 22  1  0
  7 23  1  0
  9 24  1  0
  9 25  1  0
 10 26  1  0
 10 27  1  0
 14 28  1  0
 15 29  1  0
 15 30  1  0
 15 31  1  0
 16 32  1  0
 16 33  1  0
M  END
Download

PDB for HMDB0036606 (Pterosin F)

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       5.198   1.303   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.713   2.843   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.530   5.923   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.198   4.383   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.531   3.613   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.530   1.303   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.268   1.597   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.864   2.073   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.173   2.843   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.530   4.383   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.197   2.073   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.864   3.613   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.197   3.613   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.268   4.089   0.000  0.00  0.00           C+0
HETATM   15 Cl   UNK     0       7.865   4.383   0.000  0.00  0.00          Cl+0
HETATM   16  O   UNK     0      -0.744   5.553   0.000  0.00  0.00           O+0
CONECT    1    8                                                            
CONECT    2    9                                                            
CONECT    3   10                                                            
CONECT    4    5   12                                                       
CONECT    5    4   15                                                       
CONECT    6    8   11                                                       
CONECT    7    9   11                                                       
CONECT    8    1    6   12                                                  
CONECT    9    2    7   14                                                  
CONECT   10    3   12   13                                                  
CONECT   11    6    7   13                                                  
CONECT   12    4    8   10                                                  
CONECT   13   10   11   14                                                  
CONECT   14    9   13   16                                                  
CONECT   15    5                                                            
CONECT   16   14                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   34    0
END
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3D PDB for HMDB0036606 (Pterosin F)

COMPND    HMDB0036606
HETATM    1  C1  UNL     1       1.752   2.598  -0.017  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.826   1.447   0.207  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.501   1.746   0.351  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.407   0.725   0.561  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.922  -0.558   0.614  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.428  -0.840   0.465  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.927  -2.239   0.524  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.341   0.180   0.255  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.790  -0.067   0.089  1.00  0.00           C  
HETATM   10  C10 UNL     1       3.270   0.023  -1.324  1.00  0.00           C  
HETATM   11 CL1  UNL     1       5.036  -0.308  -1.284  1.00  0.00          CL  
HETATM   12  C11 UNL     1      -2.070  -1.463   0.841  1.00  0.00           C  
HETATM   13  O1  UNL     1      -2.006  -2.607   1.340  1.00  0.00           O  
HETATM   14  C12 UNL     1      -3.255  -0.692   0.345  1.00  0.00           C  
HETATM   15  C13 UNL     1      -3.287  -0.818  -1.145  1.00  0.00           C  
HETATM   16  C14 UNL     1      -2.888   0.705   0.763  1.00  0.00           C  
HETATM   17  H1  UNL     1       2.745   2.451   0.398  1.00  0.00           H  
HETATM   18  H2  UNL     1       1.341   3.513   0.494  1.00  0.00           H  
HETATM   19  H3  UNL     1       1.828   2.876  -1.092  1.00  0.00           H  
HETATM   20  H4  UNL     1      -0.895   2.767   0.310  1.00  0.00           H  
HETATM   21  H5  UNL     1       1.357  -2.423   1.528  1.00  0.00           H  
HETATM   22  H6  UNL     1       0.112  -2.977   0.378  1.00  0.00           H  
HETATM   23  H7  UNL     1       1.693  -2.457  -0.248  1.00  0.00           H  
HETATM   24  H8  UNL     1       3.045  -1.109   0.455  1.00  0.00           H  
HETATM   25  H9  UNL     1       3.426   0.586   0.744  1.00  0.00           H  
HETATM   26  H10 UNL     1       2.760  -0.761  -1.953  1.00  0.00           H  
HETATM   27  H11 UNL     1       3.062   0.981  -1.831  1.00  0.00           H  
HETATM   28  H12 UNL     1      -4.190  -1.046   0.828  1.00  0.00           H  
HETATM   29  H13 UNL     1      -4.281  -0.504  -1.572  1.00  0.00           H  
HETATM   30  H14 UNL     1      -2.488  -0.184  -1.585  1.00  0.00           H  
HETATM   31  H15 UNL     1      -3.103  -1.875  -1.475  1.00  0.00           H  
HETATM   32  H16 UNL     1      -3.399   1.490   0.173  1.00  0.00           H  
HETATM   33  H17 UNL     1      -3.047   0.838   1.864  1.00  0.00           H  
CONECT    1    2   17   18   19
CONECT    2    3    3    8
CONECT    3    4   20
CONECT    4    5    5   16
CONECT    5    6   12
CONECT    6    7    8    8
CONECT    7   21   22   23
CONECT    8    9
CONECT    9   10   24   25
CONECT   10   11   26   27
CONECT   12   13   13   14
CONECT   14   15   16   28
CONECT   15   29   30   31
CONECT   16   32   33
END
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SMILES for HMDB0036606 (Pterosin F)

CC1CC2=C(C1=O)C(C)=C(CCCl)C(C)=C2
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INCHI for HMDB0036606 (Pterosin F)

InChI=1S/C14H17ClO/c1-8-6-11-7-9(2)14(16)13(11)10(3)12(8)4-5-15/h6,9H,4-5,7H2,1-3H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
6-(2-Chloroethyl)-2,3-dihydro-2,5,7-trimethyl-1H-inden-1-one, 9ciHMDB
6-(2-Chloroethyl)-2,5,7-trimethyl-(-)-1-indanoneHMDB
Chemical FormulaC14H17ClO
Average Molecular Weight236.737
Monoisotopic Molecular Weight236.096792873
IUPAC Name6-(2-chloroethyl)-2,5,7-trimethyl-2,3-dihydro-1H-inden-1-one
Traditional Name6-(2-chloroethyl)-2,5,7-trimethyl-2,3-dihydroinden-1-one
CAS Registry Number34175-98-9
SMILES
CC1CC2=C(C1=O)C(C)=C(CCCl)C(C)=C2
InChI Identifier
InChI=1S/C14H17ClO/c1-8-6-11-7-9(2)14(16)13(11)10(3)12(8)4-5-15/h6,9H,4-5,7H2,1-3H3
InChI KeyDFJCTWMNTSWCRI-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as indanones. Indanones are compounds containing an indane ring bearing a ketone group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassIndanes
Sub ClassIndanones
Direct ParentIndanones
Alternative Parents
Substituents
  • Indanone
  • Aryl alkyl ketone
  • Aryl ketone
  • Ketone
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organochloride
  • Organohalogen compound
  • Alkyl halide
  • Alkyl chloride
  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Biological role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point66 - 67 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.0051 g/LALOGPS
logP3.58ALOGPS
logP4.28ChemAxon
logS-4.7ALOGPS
pKa (Strongest Acidic)17.1ChemAxon
pKa (Strongest Basic)-7.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity69 m³·mol⁻¹ChemAxon
Polarizability26.64 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+162.27930932474
DeepCCS[M-H]-159.92130932474
DeepCCS[M-2H]-192.87730932474
DeepCCS[M+Na]+168.37230932474
AllCCS[M+H]+150.732859911
AllCCS[M+H-H2O]+146.832859911
AllCCS[M+NH4]+154.232859911
AllCCS[M+Na]+155.332859911
AllCCS[M-H]-156.132859911
AllCCS[M+Na-2H]-156.232859911
AllCCS[M+HCOO]-156.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Pterosin FCC1CC2=C(C1=O)C(C)=C(CCCl)C(C)=C22679.1Standard polar33892256
Pterosin FCC1CC2=C(C1=O)C(C)=C(CCCl)C(C)=C21987.8Standard non polar33892256
Pterosin FCC1CC2=C(C1=O)C(C)=C(CCCl)C(C)=C22008.0Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Pterosin F GC-MS (Non-derivatized) - 70eV, Positivesplash10-0kg9-2950000000-f663ddf4cc75aa1100842017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Pterosin F GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pterosin F 10V, Positive-QTOFsplash10-000i-0290000000-c1f23dbd4cb2efd1cd362015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pterosin F 20V, Positive-QTOFsplash10-000i-1790000000-0729005f85a1582da5122015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pterosin F 40V, Positive-QTOFsplash10-05fr-2900000000-6dc4dc31de048cd7bc112015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pterosin F 10V, Negative-QTOFsplash10-000i-0190000000-254cf49aa630fe91d0de2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pterosin F 20V, Negative-QTOFsplash10-000j-0690000000-5a363c889f113b4943272015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pterosin F 40V, Negative-QTOFsplash10-0a4j-3930000000-f1a8bb188f7bfcdee5212015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pterosin F 10V, Negative-QTOFsplash10-000i-0090000000-60ac5975c4de9e8110db2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pterosin F 20V, Negative-QTOFsplash10-0019-6490000000-e121a85d00b4149f4f892021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pterosin F 40V, Negative-QTOFsplash10-001i-0920000000-e6295b2c6717df8091432021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pterosin F 10V, Positive-QTOFsplash10-000i-0090000000-ce0fdf152dbb21b798272021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pterosin F 20V, Positive-QTOFsplash10-000i-0590000000-c967a3656826a8b83cc82021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pterosin F 40V, Positive-QTOFsplash10-0bu9-0900000000-98032b2689a32052df1e2021-09-24Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB015522
KNApSAcK IDC00055535
Chemspider ID118944
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound134978
PDB IDNot Available
ChEBI ID169882
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .