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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 21:46:00 UTC

Update Date

2022-03-07 02:54:59 UTC

HMDB ID

HMDB0036607

Secondary Accession Numbers

HMDB36607

Metabolite Identification

Common Name

(S)-Pterosin P

Description

(S)-Pterosin P belongs to the class of organic compounds known as indanones. Indanones are compounds containing an indane ring bearing a ketone group (S)-Pterosin P has been detected, but not quantified in, green vegetables and root vegetables. This could make (S)-pterosin p a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on (S)-Pterosin P.

Structure

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

HMDB0036607
     RDKit          3D
(S)-Pterosin P
 35 36  0  0  0  0  0  0  0  0999 V2000
   -0.4285   -2.2218   -0.7452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3290   -0.8158   -0.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3861    0.0399   -0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7624   -0.3999   -0.3811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4004   -1.1890    0.7136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7764   -2.3644    1.0575 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1423    1.3352    0.3046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2764    2.3062    0.4875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7700    3.5302    0.9164 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1399    1.7613    0.5687 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2104    0.8983    0.4120 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9708   -0.3814   -0.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2816   -1.0176   -0.0753 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5278   -2.2436   -0.1209 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3322    0.0327   -0.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5892   -0.4042    0.6374 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6473    1.1454    0.6430 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4189   -2.4463   -1.4684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3484   -2.4842   -1.2511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2801   -2.8864    0.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7286   -0.9999   -1.3342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4541    0.4598   -0.5797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4782   -0.5938    1.6688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4823   -1.3629    0.4461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3996   -2.8613    1.6475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7600    2.5164   -0.5082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9836    1.8517    1.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2421    3.8854    0.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3023    2.7752    0.9001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5573    0.3674   -1.1350 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    0.4051    1.3578 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3664   -1.3303    1.1711 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4262   -0.5936   -0.0870 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9446    2.1662    0.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8466    1.1201    1.7357 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  1  0
  5  6  1  0
  3  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 12  2  1  0
 17 11  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  6 25  1  0
  8 26  1  0
  8 27  1  0
  9 28  1  0
 10 29  1  0
 15 30  1  0
 16 31  1  0
 16 32  1  0
 16 33  1  0
 17 34  1  0
 17 35  1  0
M  END


  Mrv0541 05061309142D          

 17 18  0  0  0  0            999 V2000
   -0.1712   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812   -2.7604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812   -0.2854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838   -2.1500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  8  1  1  0  0  0  0
  8  5  1  0  0  0  0
  9  2  1  0  0  0  0
 10  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  6  2  0  0  0  0
 11  7  1  0  0  0  0
 12  3  1  0  0  0  0
 12  9  2  0  0  0  0
 12 11  1  0  0  0  0
 13  9  1  0  0  0  0
 13 10  2  0  0  0  0
 14  8  1  0  0  0  0
 14 13  1  0  0  0  0
 15  4  1  0  0  0  0
 16  7  1  0  0  0  0
 17 14  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036607

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1CC2=C(C1=O)C(C)=C(CCO)C(CO)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C14H18O3/c1-8-5-10-6-11(7-16)12(3-4-15)9(2)13(10)14(8)17/h6,8,15-16H,3-5,7H2,1-2H3

> <INCHI_KEY>
QDZJDGJEGHSXFF-UHFFFAOYSA-N

> <FORMULA>
C14H18O3

> <MOLECULAR_WEIGHT>
234.2909

> <EXACT_MASS>
234.125594442

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
26.33164486035828

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-(2-hydroxyethyl)-5-(hydroxymethyl)-2,7-dimethyl-2,3-dihydro-1H-inden-1-one

> <ALOGPS_LOGP>
1.02

> <JCHEM_LOGP>
1.6469253413333331

> <ALOGPS_LOGS>
-2.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.86696647347707

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.85093717699398

> <JCHEM_PKA_STRONGEST_BASIC>
-2.433720722223799

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
67.7282

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.94e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-(2-hydroxyethyl)-5-(hydroxymethyl)-2,7-dimethyl-2,3-dihydroinden-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0036607
     RDKit          3D
(S)-Pterosin P
 35 36  0  0  0  0  0  0  0  0999 V2000
   -0.4285   -2.2218   -0.7452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3290   -0.8158   -0.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3861    0.0399   -0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7624   -0.3999   -0.3811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4004   -1.1890    0.7136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7764   -2.3644    1.0575 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1423    1.3352    0.3046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2764    2.3062    0.4875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7700    3.5302    0.9164 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1399    1.7613    0.5687 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2104    0.8983    0.4120 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9708   -0.3814   -0.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2816   -1.0176   -0.0753 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5278   -2.2436   -0.1209 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3322    0.0327   -0.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5892   -0.4042    0.6374 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6473    1.1454    0.6430 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4189   -2.4463   -1.4684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3484   -2.4842   -1.2511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2801   -2.8864    0.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7286   -0.9999   -1.3342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4541    0.4598   -0.5797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4782   -0.5938    1.6688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4823   -1.3629    0.4461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3996   -2.8613    1.6475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7600    2.5164   -0.5082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9836    1.8517    1.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2421    3.8854    0.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3023    2.7752    0.9001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5573    0.3674   -1.1350 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    0.4051    1.3578 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3664   -1.3303    1.1711 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4262   -0.5936   -0.0870 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9446    2.1662    0.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8466    1.1201    1.7357 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  1  0
  5  6  1  0
  3  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 12  2  1  0
 17 11  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  6 25  1  0
  8 26  1  0
  8 27  1  0
  9 28  1  0
 10 29  1  0
 15 30  1  0
 16 31  1  0
 16 32  1  0
 16 33  1  0
 17 34  1  0
 17 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      -0.320  -1.303   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.924  -4.383   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.591  -2.843   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.591  -4.383   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.126  -0.057   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.924   0.237   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.591   0.237   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.220  -1.303   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.924  -2.843   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.590  -0.533   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.258  -0.533   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.258  -2.073   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.590  -2.073   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.126  -2.549   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       8.925  -5.153   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       8.925  -0.533   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       1.650  -4.013   0.000  0.00  0.00           O+0
CONECT    1    8                                                            
CONECT    2    9                                                            
CONECT    3    4   12                                                       
CONECT    4    3   15                                                       
CONECT    5    8   10                                                       
CONECT    6   10   11                                                       
CONECT    7   11   16                                                       
CONECT    8    1    5   14                                                  
CONECT    9    2   12   13                                                  
CONECT   10    5    6   13                                                  
CONECT   11    6    7   12                                                  
CONECT   12    3    9   11                                                  
CONECT   13    9   10   14                                                  
CONECT   14    8   13   17                                                  
CONECT   15    4                                                            
CONECT   16    7                                                            
CONECT   17   14                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   36    0
END

COMPND    HMDB0036607
HETATM    1  C1  UNL     1      -0.429  -2.222  -0.745  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.329  -0.816  -0.278  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.386   0.040  -0.121  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.762  -0.400  -0.381  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.400  -1.189   0.714  1.00  0.00           C  
HETATM    6  O1  UNL     1      -2.776  -2.364   1.057  1.00  0.00           O  
HETATM    7  C6  UNL     1      -1.142   1.335   0.305  1.00  0.00           C  
HETATM    8  C7  UNL     1      -2.276   2.306   0.487  1.00  0.00           C  
HETATM    9  O2  UNL     1      -1.770   3.530   0.916  1.00  0.00           O  
HETATM   10  C8  UNL     1       0.140   1.761   0.569  1.00  0.00           C  
HETATM   11  C9  UNL     1       1.210   0.898   0.412  1.00  0.00           C  
HETATM   12  C10 UNL     1       0.971  -0.381  -0.009  1.00  0.00           C  
HETATM   13  C11 UNL     1       2.282  -1.018  -0.075  1.00  0.00           C  
HETATM   14  O3  UNL     1       2.528  -2.244  -0.121  1.00  0.00           O  
HETATM   15  C12 UNL     1       3.332   0.033  -0.081  1.00  0.00           C  
HETATM   16  C13 UNL     1       4.589  -0.404   0.637  1.00  0.00           C  
HETATM   17  C14 UNL     1       2.647   1.145   0.643  1.00  0.00           C  
HETATM   18  H1  UNL     1       0.419  -2.446  -1.468  1.00  0.00           H  
HETATM   19  H2  UNL     1      -1.348  -2.484  -1.251  1.00  0.00           H  
HETATM   20  H3  UNL     1      -0.280  -2.886   0.128  1.00  0.00           H  
HETATM   21  H4  UNL     1      -2.729  -1.000  -1.334  1.00  0.00           H  
HETATM   22  H5  UNL     1      -3.454   0.460  -0.580  1.00  0.00           H  
HETATM   23  H6  UNL     1      -3.478  -0.594   1.669  1.00  0.00           H  
HETATM   24  H7  UNL     1      -4.482  -1.363   0.446  1.00  0.00           H  
HETATM   25  H8  UNL     1      -3.400  -2.861   1.648  1.00  0.00           H  
HETATM   26  H9  UNL     1      -2.760   2.516  -0.508  1.00  0.00           H  
HETATM   27  H10 UNL     1      -2.984   1.852   1.198  1.00  0.00           H  
HETATM   28  H11 UNL     1      -1.242   3.885   0.152  1.00  0.00           H  
HETATM   29  H12 UNL     1       0.302   2.775   0.900  1.00  0.00           H  
HETATM   30  H13 UNL     1       3.557   0.367  -1.135  1.00  0.00           H  
HETATM   31  H14 UNL     1       4.867   0.405   1.358  1.00  0.00           H  
HETATM   32  H15 UNL     1       4.366  -1.330   1.171  1.00  0.00           H  
HETATM   33  H16 UNL     1       5.426  -0.594  -0.087  1.00  0.00           H  
HETATM   34  H17 UNL     1       2.945   2.166   0.276  1.00  0.00           H  
HETATM   35  H18 UNL     1       2.847   1.120   1.736  1.00  0.00           H  
CONECT    1    2   18   19   20
CONECT    2    3    3   12
CONECT    3    4    7
CONECT    4    5   21   22
CONECT    5    6   23   24
CONECT    6   25
CONECT    7    8   10   10
CONECT    8    9   26   27
CONECT    9   28
CONECT   10   11   29
CONECT   11   12   12   17
CONECT   12   13
CONECT   13   14   14   15
CONECT   15   16   17   30
CONECT   16   31   32   33
CONECT   17   34   35
END

HMDB0036607
     RDKit          3D
(S)-Pterosin P
 35 36  0  0  0  0  0  0  0  0999 V2000
   -0.4285   -2.2218   -0.7452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3290   -0.8158   -0.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3861    0.0399   -0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7624   -0.3999   -0.3811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4004   -1.1890    0.7136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7764   -2.3644    1.0575 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1423    1.3352    0.3046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2764    2.3062    0.4875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7700    3.5302    0.9164 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1399    1.7613    0.5687 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2104    0.8983    0.4120 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9708   -0.3814   -0.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2816   -1.0176   -0.0753 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5278   -2.2436   -0.1209 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3322    0.0327   -0.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5892   -0.4042    0.6374 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6473    1.1454    0.6430 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4189   -2.4463   -1.4684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3484   -2.4842   -1.2511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2801   -2.8864    0.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7286   -0.9999   -1.3342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4541    0.4598   -0.5797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4782   -0.5938    1.6688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4823   -1.3629    0.4461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3996   -2.8613    1.6475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7600    2.5164   -0.5082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9836    1.8517    1.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2421    3.8854    0.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3023    2.7752    0.9001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5573    0.3674   -1.1350 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    0.4051    1.3578 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3664   -1.3303    1.1711 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4262   -0.5936   -0.0870 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9446    2.1662    0.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8466    1.1201    1.7357 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  1  0
  5  6  1  0
  3  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 12  2  1  0
 17 11  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  6 25  1  0
  8 26  1  0
  8 27  1  0
  9 28  1  0
 10 29  1  0
 15 30  1  0
 16 31  1  0
 16 32  1  0
 16 33  1  0
 17 34  1  0
 17 35  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-Butenylidenetriphenyl-(e)-phosphorane	HMDB

Chemical Formula

C₁₄H₁₈O₃

Average Molecular Weight

234.2909

Monoisotopic Molecular Weight

234.125594442

IUPAC Name

6-(2-hydroxyethyl)-5-(hydroxymethyl)-2,7-dimethyl-2,3-dihydro-1H-inden-1-one

Traditional Name

6-(2-hydroxyethyl)-5-(hydroxymethyl)-2,7-dimethyl-2,3-dihydroinden-1-one

CAS Registry Number

56374-22-2

SMILES

CC1CC2=C(C1=O)C(C)=C(CCO)C(CO)=C2

InChI Identifier

InChI=1S/C14H18O3/c1-8-5-10-6-11(7-16)12(3-4-15)9(2)13(10)14(8)17/h6,8,15-16H,3-5,7H2,1-2H3

InChI Key

QDZJDGJEGHSXFF-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.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Indanone
Aryl alkyl ketone
Aryl ketone
Ketone
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Aromatic alcohol
Primary alcohol
Organooxygen compound
Alcohol
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0036607)
Cytoplasm (HMDB: HMDB0036607)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0036607)

Source

Exogenous

Exogenous (HMDB: HMDB0036607)

Food

Food (HMDB: HMDB0036607)

Vegetable

Root vegetable

Root vegetables (FooDB: FOOD00873)

Leaf vegetable

Green vegetables (FooDB: FOOD00872)

Endogenous

Plant

Plant (HMDB: HMDB0036607)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0036607)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	115 - 117 °C	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	0.39 g/L	ALOGPS
logP	1.02	ALOGPS
logP	1.65	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	14.85	ChemAxon
pKa (Strongest Basic)	-2.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	57.53 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	67.73 m³·mol⁻¹	ChemAxon
Polarizability	26.33 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	152.393	31661259
DarkChem	[M-H]-	150.937	31661259
DeepCCS	[M+H]+	162.649	30932474
DeepCCS	[M-H]-	160.291	30932474
DeepCCS	[M-2H]-	193.245	30932474
DeepCCS	[M+Na]+	168.742	30932474
AllCCS	[M+H]+	153.2	32859911
AllCCS	[M+H-H2O]+	149.4	32859911
AllCCS	[M+NH4]+	156.8	32859911
AllCCS	[M+Na]+	157.8	32859911
AllCCS	[M-H]-	158.7	32859911
AllCCS	[M+Na-2H]-	158.9	32859911
AllCCS	[M+HCOO]-	159.2	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	4.53 minutes	32390414
Predicted by Siyang on May 30, 2022	11.1605 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.14 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1567.7 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	268.8 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	136.1 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	159.7 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	86.9 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	377.8 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	473.6 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	67.9 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	900.9 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	395.9 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1306.2 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	294.5 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	298.5 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	289.2 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	199.7 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	80.9 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(S)-Pterosin P	CC1CC2=C(C1=O)C(C)=C(CCO)C(CO)=C2	3043.3	Standard polar	33892256
(S)-Pterosin P	CC1CC2=C(C1=O)C(C)=C(CCO)C(CO)=C2	2222.9	Standard non polar	33892256
(S)-Pterosin P	CC1CC2=C(C1=O)C(C)=C(CCO)C(CO)=C2	2278.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(S)-Pterosin P,1TMS,isomer #1	CC1=C(CCO[Si](C)(C)C)C(CO)=CC2=C1C(=O)C(C)C2	2100.0	Semi standard non polar	33892256
(S)-Pterosin P,1TMS,isomer #2	CC1=C(CCO)C(CO[Si](C)(C)C)=CC2=C1C(=O)C(C)C2	2077.0	Semi standard non polar	33892256
(S)-Pterosin P,2TMS,isomer #1	CC1=C(CCO[Si](C)(C)C)C(CO[Si](C)(C)C)=CC2=C1C(=O)C(C)C2	2130.7	Semi standard non polar	33892256
(S)-Pterosin P,1TBDMS,isomer #1	CC1=C(CCO[Si](C)(C)C(C)(C)C)C(CO)=CC2=C1C(=O)C(C)C2	2341.9	Semi standard non polar	33892256
(S)-Pterosin P,1TBDMS,isomer #2	CC1=C(CCO)C(CO[Si](C)(C)C(C)(C)C)=CC2=C1C(=O)C(C)C2	2301.6	Semi standard non polar	33892256
(S)-Pterosin P,2TBDMS,isomer #1	CC1=C(CCO[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)=CC2=C1C(=O)C(C)C2	2587.8	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 - (S)-Pterosin P GC-MS (Non-derivatized) - 70eV, Positive	splash10-0uxr-0590000000-4eeb790c67dccc953e9d	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (S)-Pterosin P GC-MS (2 TMS) - 70eV, Positive	splash10-01y9-6069000000-eafaf820a7641ce0f070	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (S)-Pterosin P 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 - (S)-Pterosin P 10V, Positive-QTOF	splash10-014r-0390000000-60bd90bf64b270640654	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-Pterosin P 20V, Positive-QTOF	splash10-014s-0940000000-779ab7823e4c562dfec1	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-Pterosin P 40V, Positive-QTOF	splash10-000b-1910000000-96a2cab2c08685a9e9a2	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-Pterosin P 10V, Negative-QTOF	splash10-001i-0190000000-783e8b620e6eacc43fb1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-Pterosin P 20V, Negative-QTOF	splash10-0uyr-0490000000-8871eea066d7bf971c77	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-Pterosin P 40V, Negative-QTOF	splash10-059i-3920000000-0b7826b360311ce43622	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-Pterosin P 10V, Negative-QTOF	splash10-001i-0190000000-090caebaf68c457c95e4	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-Pterosin P 20V, Negative-QTOF	splash10-0079-0940000000-d988a67d8ef01b9f9f12	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-Pterosin P 40V, Negative-QTOF	splash10-000i-0900000000-3220d83c9bad13efc881	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-Pterosin P 10V, Positive-QTOF	splash10-000i-0290000000-15efd63b07a1fc430c13	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-Pterosin P 20V, Positive-QTOF	splash10-000i-0940000000-e209b18d8972a669a813	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-Pterosin P 40V, Positive-QTOF	splash10-0abj-0900000000-3a9266d8391a4a84712b	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

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

FDB015523

KNApSAcK ID

Not Available

Chemspider ID

26503243

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53462519

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

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for (S)-Pterosin P (HMDB0036607)

MOL for HMDB0036607 ((S)-Pterosin P)

3D MOL for HMDB0036607 ((S)-Pterosin P)

3D SDF for HMDB0036607 ((S)-Pterosin P)

3D-SDF for HMDB0036607 ((S)-Pterosin P)

PDB for HMDB0036607 ((S)-Pterosin P)

3D PDB for HMDB0036607 ((S)-Pterosin P)

SMILES for HMDB0036607 ((S)-Pterosin P)

INCHI for HMDB0036607 ((S)-Pterosin P)

Structure for HMDB0036607 ((S)-Pterosin P)

3D Structure for HMDB0036607 ((S)-Pterosin P)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra