Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:48:17 UTC

Update Date

2022-03-07 02:53:16 UTC

HMDB ID

HMDB0032173

Secondary Accession Numbers

HMDB32173

Metabolite Identification

Common Name

Bakers yeast extract

Description

Bakers yeast extract belongs to the class of organic compounds known as fluorenes. Fluorenes are compounds containing a fluorene moiety, which consists of two benzene rings connected through either a cyclopentane, cyclopentene, or cyclopenta-1,3-diene. Bakers yeast extract is a weakly acidic compound (based on its pKa). It is used as a food additive .

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0032173
     RDKit          3D
Bakers yeast extract
 35 38  0  0  0  0  0  0  0  0999 V2000
   -1.6602    3.3402   -2.4490 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4524    2.6225   -1.4625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1954    2.7030   -0.3238 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2978    1.6148   -1.5632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4404    0.7059   -0.4567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7311   -0.0411   -0.4041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9433    0.1272   -1.0881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0407   -0.6231   -0.7063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8868   -1.5137    0.3424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6962   -1.6906    1.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6007   -0.9242    0.6143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1787   -0.9947    0.9828 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4601   -1.8627    1.8588 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8287   -1.8802    1.9108 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5388   -1.0238    1.0775 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9354   -1.0573    1.1097 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6937   -0.2474    0.2911 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0951    0.6176   -0.5825 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7123    0.6611   -0.6233 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9513   -0.1425    0.1925 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5373   -0.1360    0.1611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9825    3.3080   -0.2598 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5421    2.3408   -1.4188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4081    1.2017   -2.5590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6656    1.4682    0.4541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0214    0.8120   -1.9164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9791   -0.4846   -1.2417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7553   -2.0744    0.6185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5613   -2.3754    1.8398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1617   -2.5035    2.4816 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3632   -2.5223    2.5595 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3889   -1.7417    1.7994 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7926   -0.2669    0.3090 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6106    1.2781   -1.2514 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2084    1.3049   -1.3175 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21  5  1  0
 11  6  1  0
 21 12  1  0
 20 15  1  0
  3 22  1  0
  4 23  1  0
  4 24  1  0
  5 25  1  0
  7 26  1  0
  8 27  1  0
  9 28  1  0
 10 29  1  0
 13 30  1  0
 14 31  1  0
 16 32  1  0
 17 33  1  0
 18 34  1  0
 19 35  1  0
M  END


  Mrv0541 05061306242D          

 21 24  0  0  0  0            999 V2000
    7.4868   -0.2940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1158   -1.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3400    0.1048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3008   -0.7193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0341    0.3957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2921   -1.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0733    0.4829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9948   -1.1652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7578    1.0383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9342    0.9911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7171   -1.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2105    0.3486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8395   -0.3883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7673    0.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7281   -0.7872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5632    0.2543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4997   -1.0791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5150   -2.0846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0158   -0.4355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0955   -1.4985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7324   -2.8805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  3  2  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
 10  9  2  0  0  0  0
 12  5  2  0  0  0  0
 12  9  1  0  0  0  0
 13  6  2  0  0  0  0
 13 12  1  0  0  0  0
 14  7  2  0  0  0  0
 15  8  2  0  0  0  0
 15 14  1  0  0  0  0
 16 10  1  0  0  0  0
 16 14  1  0  0  0  0
 17 11  1  0  0  0  0
 17 15  1  0  0  0  0
 18 11  1  0  0  0  0
 19 13  1  0  0  0  0
 19 16  2  0  0  0  0
 19 17  1  0  0  0  0
 20 18  2  0  0  0  0
 21 18  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032173

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)CC1C2=CC=CC=C2C2=C1C1=CC=CC=C1C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C19H14O2/c20-18(21)11-17-15-8-4-3-7-14(15)16-10-9-12-5-1-2-6-13(12)19(16)17/h1-10,17H,11H2,(H,20,21)

> <INCHI_KEY>
GQNBDGXKDJSVGQ-UHFFFAOYSA-N

> <FORMULA>
C19H14O2

> <MOLECULAR_WEIGHT>
274.3133

> <EXACT_MASS>
274.099379692

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
29.72480278844072

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadeca-1(10),2,4,6,8,11,13,15-octaen-17-yl}acetic acid

> <ALOGPS_LOGP>
4.48

> <JCHEM_LOGP>
4.139842142

> <ALOGPS_LOGS>
-5.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
17.375225144557046

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.843260064364306

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
82.13859999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.66e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadeca-1(10),2,4,6,8,11,13,15-octaen-17-ylacetic acid

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0032173
     RDKit          3D
Bakers yeast extract
 35 38  0  0  0  0  0  0  0  0999 V2000
   -1.6602    3.3402   -2.4490 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4524    2.6225   -1.4625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1954    2.7030   -0.3238 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2978    1.6148   -1.5632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4404    0.7059   -0.4567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7311   -0.0411   -0.4041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9433    0.1272   -1.0881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0407   -0.6231   -0.7063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8868   -1.5137    0.3424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6962   -1.6906    1.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6007   -0.9242    0.6143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1787   -0.9947    0.9828 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4601   -1.8627    1.8588 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8287   -1.8802    1.9108 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5388   -1.0238    1.0775 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9354   -1.0573    1.1097 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6937   -0.2474    0.2911 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0951    0.6176   -0.5825 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7123    0.6611   -0.6233 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9513   -0.1425    0.1925 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5373   -0.1360    0.1611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9825    3.3080   -0.2598 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5421    2.3408   -1.4188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4081    1.2017   -2.5590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6656    1.4682    0.4541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0214    0.8120   -1.9164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9791   -0.4846   -1.2417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7553   -2.0744    0.6185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5613   -2.3754    1.8398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1617   -2.5035    2.4816 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3632   -2.5223    2.5595 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3889   -1.7417    1.7994 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7926   -0.2669    0.3090 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6106    1.2781   -1.2514 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2084    1.3049   -1.3175 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21  5  1  0
 11  6  1  0
 21 12  1  0
 20 15  1  0
  3 22  1  0
  4 23  1  0
  4 24  1  0
  5 25  1  0
  7 26  1  0
  8 27  1  0
  9 28  1  0
 10 29  1  0
 13 30  1  0
 14 31  1  0
 16 32  1  0
 17 33  1  0
 18 34  1  0
 19 35  1  0
M  END

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      13.975  -0.549   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.283  -1.924   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.368   0.196   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.295  -1.343   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.130   0.739   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.745  -2.012   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.737   0.901   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.590  -2.175   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.748   1.938   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.211   1.850   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.805  -3.500   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.593   0.651   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.900  -0.725   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.032   0.069   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.959  -1.469   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.518   0.475   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.399  -2.014   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.295  -3.891   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.363  -0.813   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      11.378  -2.797   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      10.700  -5.377   0.000  0.00  0.00           O+0
CONECT    1    2    5                                                       
CONECT    2    1    6                                                       
CONECT    3    4    7                                                       
CONECT    4    3    8                                                       
CONECT    5    1   12                                                       
CONECT    6    2   13                                                       
CONECT    7    3   14                                                       
CONECT    8    4   15                                                       
CONECT    9   10   12                                                       
CONECT   10    9   16                                                       
CONECT   11   17   18                                                       
CONECT   12    5    9   13                                                  
CONECT   13    6   12   19                                                  
CONECT   14    7   15   16                                                  
CONECT   15    8   14   17                                                  
CONECT   16   10   14   19                                                  
CONECT   17   11   15   19                                                  
CONECT   18   11   20   21                                                  
CONECT   19   13   16   17                                                  
CONECT   20   18                                                            
CONECT   21   18                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   48    0
END

COMPND    HMDB0032173
HETATM    1  O1  UNL     1      -1.660   3.340  -2.449  1.00  0.00           O  
HETATM    2  C1  UNL     1      -1.452   2.622  -1.463  1.00  0.00           C  
HETATM    3  O2  UNL     1      -2.195   2.703  -0.324  1.00  0.00           O  
HETATM    4  C2  UNL     1      -0.298   1.615  -1.563  1.00  0.00           C  
HETATM    5  C3  UNL     1      -0.440   0.706  -0.457  1.00  0.00           C  
HETATM    6  C4  UNL     1      -1.731  -0.041  -0.404  1.00  0.00           C  
HETATM    7  C5  UNL     1      -2.943   0.127  -1.088  1.00  0.00           C  
HETATM    8  C6  UNL     1      -4.041  -0.623  -0.706  1.00  0.00           C  
HETATM    9  C7  UNL     1      -3.887  -1.514   0.342  1.00  0.00           C  
HETATM   10  C8  UNL     1      -2.696  -1.691   1.021  1.00  0.00           C  
HETATM   11  C9  UNL     1      -1.601  -0.924   0.614  1.00  0.00           C  
HETATM   12  C10 UNL     1      -0.179  -0.995   0.983  1.00  0.00           C  
HETATM   13  C11 UNL     1       0.460  -1.863   1.859  1.00  0.00           C  
HETATM   14  C12 UNL     1       1.829  -1.880   1.911  1.00  0.00           C  
HETATM   15  C13 UNL     1       2.539  -1.024   1.078  1.00  0.00           C  
HETATM   16  C14 UNL     1       3.935  -1.057   1.110  1.00  0.00           C  
HETATM   17  C15 UNL     1       4.694  -0.247   0.291  1.00  0.00           C  
HETATM   18  C16 UNL     1       4.095   0.618  -0.583  1.00  0.00           C  
HETATM   19  C17 UNL     1       2.712   0.661  -0.623  1.00  0.00           C  
HETATM   20  C18 UNL     1       1.951  -0.143   0.192  1.00  0.00           C  
HETATM   21  C19 UNL     1       0.537  -0.136   0.161  1.00  0.00           C  
HETATM   22  H1  UNL     1      -2.983   3.308  -0.260  1.00  0.00           H  
HETATM   23  H2  UNL     1       0.542   2.341  -1.419  1.00  0.00           H  
HETATM   24  H3  UNL     1      -0.408   1.202  -2.559  1.00  0.00           H  
HETATM   25  H4  UNL     1      -0.666   1.468   0.454  1.00  0.00           H  
HETATM   26  H5  UNL     1      -3.021   0.812  -1.916  1.00  0.00           H  
HETATM   27  H6  UNL     1      -4.979  -0.485  -1.242  1.00  0.00           H  
HETATM   28  H7  UNL     1      -4.755  -2.074   0.618  1.00  0.00           H  
HETATM   29  H8  UNL     1      -2.561  -2.375   1.840  1.00  0.00           H  
HETATM   30  H9  UNL     1      -0.162  -2.504   2.482  1.00  0.00           H  
HETATM   31  H10 UNL     1       2.363  -2.522   2.560  1.00  0.00           H  
HETATM   32  H11 UNL     1       4.389  -1.742   1.799  1.00  0.00           H  
HETATM   33  H12 UNL     1       5.793  -0.267   0.309  1.00  0.00           H  
HETATM   34  H13 UNL     1       4.611   1.278  -1.251  1.00  0.00           H  
HETATM   35  H14 UNL     1       2.208   1.305  -1.318  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   22
CONECT    4    5   23   24
CONECT    5    6   21   25
CONECT    6    7    7   11
CONECT    7    8   26
CONECT    8    9    9   27
CONECT    9   10   28
CONECT   10   11   11   29
CONECT   11   12
CONECT   12   13   13   21
CONECT   13   14   30
CONECT   14   15   15   31
CONECT   15   16   20
CONECT   16   17   17   32
CONECT   17   18   33
CONECT   18   19   19   34
CONECT   19   20   35
CONECT   20   21   21
END

HMDB0032173
     RDKit          3D
Bakers yeast extract
 35 38  0  0  0  0  0  0  0  0999 V2000
   -1.6602    3.3402   -2.4490 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4524    2.6225   -1.4625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1954    2.7030   -0.3238 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2978    1.6148   -1.5632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4404    0.7059   -0.4567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7311   -0.0411   -0.4041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9433    0.1272   -1.0881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0407   -0.6231   -0.7063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8868   -1.5137    0.3424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6962   -1.6906    1.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6007   -0.9242    0.6143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1787   -0.9947    0.9828 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4601   -1.8627    1.8588 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8287   -1.8802    1.9108 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5388   -1.0238    1.0775 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9354   -1.0573    1.1097 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6937   -0.2474    0.2911 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0951    0.6176   -0.5825 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7123    0.6611   -0.6233 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9513   -0.1425    0.1925 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5373   -0.1360    0.1611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9825    3.3080   -0.2598 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5421    2.3408   -1.4188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4081    1.2017   -2.5590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6656    1.4682    0.4541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0214    0.8120   -1.9164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9791   -0.4846   -1.2417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7553   -2.0744    0.6185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5613   -2.3754    1.8398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1617   -2.5035    2.4816 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3632   -2.5223    2.5595 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3889   -1.7417    1.7994 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7926   -0.2669    0.3090 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6106    1.2781   -1.2514 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2084    1.3049   -1.3175 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21  5  1  0
 11  6  1  0
 21 12  1  0
 20 15  1  0
  3 22  1  0
  4 23  1  0
  4 24  1  0
  5 25  1  0
  7 26  1  0
  8 27  1  0
  9 28  1  0
 10 29  1  0
 13 30  1  0
 14 31  1  0
 16 32  1  0
 17 33  1  0
 18 34  1  0
 19 35  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
11H-Benzo[a]fluoren-11-ylacetic acid	HMDB
2-{tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadeca-1(10),2,4,6,8,11,13,15-octaen-17-yl}acetate	Generator

Chemical Formula

C₁₉H₁₄O₂

Average Molecular Weight

274.3133

Monoisotopic Molecular Weight

274.099379692

IUPAC Name

2-{tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadeca-1(10),2,4,6,8,11,13,15-octaen-17-yl}acetic acid

Traditional Name

tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadeca-1(10),2,4,6,8,11,13,15-octaen-17-ylacetic acid

CAS Registry Number

8013-01-2

SMILES

OC(=O)CC1C2=CC=CC=C2C2=C1C1=CC=CC=C1C=C2

InChI Identifier

InChI=1S/C19H14O2/c20-18(21)11-17-15-8-4-3-7-14(15)16-10-9-12-5-1-2-6-13(12)19(16)17/h1-10,17H,11H2,(H,20,21)

InChI Key

GQNBDGXKDJSVGQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fluorenes. Fluorenes are compounds containing a fluorene moiety, which consists of two benzene rings connected through either a cyclopentane, cyclopentene, or cyclopenta-1,3-diene.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Fluorenes

Sub Class

Not Available

Direct Parent

Fluorenes

Alternative Parents

Substituents

Fluorene
Naphthalene
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0032173)

Cellular substructure

Membrane (HMDB: HMDB0032173)

Source

Endogenous

Endogenous (HMDB: HMDB0032173)

Exogenous

Food

Food (HMDB: HMDB0032173)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular 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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.00047 g/L	ALOGPS
logP	4.48	ALOGPS
logP	4.14	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Acidic)	4.84	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	82.14 m³·mol⁻¹	ChemAxon
Polarizability	29.72 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	162.251	31661259
DarkChem	[M-H]-	159.756	31661259
DeepCCS	[M+H]+	159.466	30932474
DeepCCS	[M-H]-	157.07	30932474
DeepCCS	[M-2H]-	189.954	30932474
DeepCCS	[M+Na]+	165.46	30932474
AllCCS	[M+H]+	163.7	32859911
AllCCS	[M+H-H2O]+	160.0	32859911
AllCCS	[M+NH4]+	167.1	32859911
AllCCS	[M+Na]+	168.1	32859911
AllCCS	[M-H]-	169.1	32859911
AllCCS	[M+Na-2H]-	168.0	32859911
AllCCS	[M+HCOO]-	166.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Bakers yeast extract	OC(=O)CC1C2=CC=CC=C2C2=C1C1=CC=CC=C1C=C2	4461.9	Standard polar	33892256
Bakers yeast extract	OC(=O)CC1C2=CC=CC=C2C2=C1C1=CC=CC=C1C=C2	2156.2	Standard non polar	33892256
Bakers yeast extract	OC(=O)CC1C2=CC=CC=C2C2=C1C1=CC=CC=C1C=C2	2665.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Bakers yeast extract,1TMS,isomer #1	C[Si](C)(C)OC(=O)CC1C2=CC=CC=C2C2=CC=C3C=CC=CC3=C21	2667.1	Semi standard non polar	33892256
Bakers yeast extract,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CC1C2=CC=CC=C2C2=CC=C3C=CC=CC3=C21	2964.4	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Bakers yeast extract GC-MS (Non-derivatized) - 70eV, Positive	splash10-004j-0190000000-823eb1f0bfbc44b14869	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bakers yeast extract GC-MS (1 TMS) - 70eV, Positive	splash10-00c0-9163000000-f8752de81b5fef113973	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bakers yeast extract GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bakers yeast extract GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bakers yeast extract 10V, Positive-QTOF	splash10-056r-0090000000-cb0031e5095cdaeae48a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bakers yeast extract 20V, Positive-QTOF	splash10-004i-0090000000-7f0a3847e8add7502219	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bakers yeast extract 40V, Positive-QTOF	splash10-004i-2290000000-68e8d326747dff93c7ae	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bakers yeast extract 10V, Negative-QTOF	splash10-00fr-0090000000-a1167ed0ea9f180772bb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bakers yeast extract 20V, Negative-QTOF	splash10-00b9-0090000000-a330ddcca315adcdceb2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bakers yeast extract 40V, Negative-QTOF	splash10-06vl-3090000000-4f714aaa67edf385b235	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bakers yeast extract 10V, Positive-QTOF	splash10-004i-0090000000-539cf3a4bc9dc97126d0	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bakers yeast extract 20V, Positive-QTOF	splash10-004i-0090000000-94f5bcc8af54bd748ea2	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bakers yeast extract 40V, Positive-QTOF	splash10-004i-0090000000-05e44da82e889aeebdf4	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bakers yeast extract 10V, Negative-QTOF	splash10-00di-0090000000-859b0df98a228d675d41	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bakers yeast extract 20V, Negative-QTOF	splash10-004i-0090000000-19ab1e47b2c7ec112b5e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bakers yeast extract 40V, Negative-QTOF	splash10-004i-0090000000-561e3cf0020c0fd34428	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB008988

KNApSAcK ID

Not Available

Chemspider ID

21406545

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

24973165

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). EAFUS: Everything Added to Food in the United States.. .

Showing metabocard for Bakers yeast extract (HMDB0032173)

MOL for HMDB0032173 (Bakers yeast extract)

3D MOL for HMDB0032173 (Bakers yeast extract)

3D SDF for HMDB0032173 (Bakers yeast extract)

3D-SDF for HMDB0032173 (Bakers yeast extract)

PDB for HMDB0032173 (Bakers yeast extract)

3D PDB for HMDB0032173 (Bakers yeast extract)

SMILES for HMDB0032173 (Bakers yeast extract)

INCHI for HMDB0032173 (Bakers yeast extract)

Structure for HMDB0032173 (Bakers yeast extract)

3D Structure for HMDB0032173 (Bakers yeast extract)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra