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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:47:19 UTC

Update Date

2022-03-07 02:56:53 UTC

HMDB ID

HMDB0041136

Secondary Accession Numbers

HMDB41136

Metabolite Identification

Common Name

3''-Chloro-3''-deoxytriphasiol

Description

3''-Chloro-3''-deoxytriphasiol belongs to the class of organic compounds known as coumarins and derivatives. These are polycyclic aromatic compounds containing a 1-benzopyran moiety with a ketone group at the C2 carbon atom (1-benzopyran-2-one). 3''-Chloro-3''-deoxytriphasiol has been detected, but not quantified in, fruits. This could make 3''-chloro-3''-deoxytriphasiol a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 3''-Chloro-3''-deoxytriphasiol.

Structure

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

HMDB0041136
     RDKit          3D
3''-Chloro-3''-deoxytriphasiol
 48 49  0  0  0  0  0  0  0  0999 V2000
   -3.5865   -2.3949    0.6094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1560   -2.4070    0.1141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0849   -3.2223   -1.1669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6193   -1.0376   -0.0891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2041   -0.7252   -1.1895 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6105   -0.1114    1.0591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9648    1.1753    0.7677 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4486    1.1960    0.8328 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1229    0.0729    1.1695 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3537   -0.3943    1.3460 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3534   -0.5096    0.2549 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6602    0.6512   -0.3866 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1340   -1.6692   -0.6924 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8389   -1.6470   -1.4208 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2781   -1.6648   -1.6833 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2176   -3.2170    0.2243 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0892    2.3889    0.5490 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4049    3.5468    0.2072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9669    3.4895    0.1544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6519    4.6391   -0.1844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0249    4.5684   -0.2343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6003    3.3537    0.0593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8734    3.3279    0.0025 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9257    2.2865    0.3760 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6317    2.3060    0.4353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1836   -3.1584    0.0582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9829   -1.3843    0.5349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6069   -2.7163    1.6903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5346   -2.9284    0.8647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4251   -4.2413   -0.9128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7522   -2.7540   -1.9216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0488   -3.2535   -1.5095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0102   -0.6195    1.8701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6459   -0.0257    1.4565 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8887    0.2330    2.1620 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2912   -1.4254    1.8536 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3302   -0.8209    0.7957 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1864    1.2400    0.2378 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0263   -2.1510   -2.4162 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0584   -2.2431   -0.9035 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5073   -0.6216   -1.6642 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2544   -1.4692   -1.2360 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0031   -0.9660   -2.5137 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2796   -2.6783   -2.1848 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1816    2.5068    0.5971 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9378    4.4836   -0.0145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1224    5.5454   -0.3980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6329    5.4464   -0.4977 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
  8 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
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 25  7  1  0
 25 19  2  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  3 32  1  0
  6 33  1  0
  6 34  1  0
 10 35  1  0
 10 36  1  0
 11 37  1  0
 12 38  1  0
 14 39  1  0
 14 40  1  0
 14 41  1  0
 15 42  1  0
 15 43  1  0
 15 44  1  0
 17 45  1  0
 18 46  1  0
 20 47  1  0
 21 48  1  0
M  END


  Mrv0541 05061312252D          

 25 26  0  0  0  0            999 V2000
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1599    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9849    2.7770    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  5  2  0  0  0  0
  8  6  2  0  0  0  0
 11  1  1  0  0  0  0
 11  2  1  0  0  0  0
 12  5  1  0  0  0  0
 12  6  1  0  0  0  0
 13  9  1  0  0  0  0
 14  9  1  0  0  0  0
 14 11  1  0  0  0  0
 15  7  1  0  0  0  0
 15 13  2  0  0  0  0
 16 10  1  0  0  0  0
 17  8  1  0  0  0  0
 18 12  2  0  0  0  0
 18 13  1  0  0  0  0
 19  3  1  0  0  0  0
 19  4  1  0  0  0  0
 19 16  1  0  0  0  0
 20 19  1  0  0  0  0
 21 14  2  0  0  0  0
 22 16  1  0  0  0  0
 23 17  2  0  0  0  0
 24 10  1  0  0  0  0
 24 15  1  0  0  0  0
 25 17  1  0  0  0  0
 25 18  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041136

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)C(=O)CC1=C(OCC(O)C(C)(C)Cl)C=CC2=C1OC(=O)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C19H23ClO5/c1-11(2)14(21)9-13-15(24-10-16(22)19(3,4)20)7-5-12-6-8-17(23)25-18(12)13/h5-8,11,16,22H,9-10H2,1-4H3

> <INCHI_KEY>
ABSHGVKRCLSRQK-UHFFFAOYSA-N

> <FORMULA>
C19H23ClO5

> <MOLECULAR_WEIGHT>
366.836

> <EXACT_MASS>
366.123401553

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
37.58513304827877

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-(3-chloro-2-hydroxy-3-methylbutoxy)-8-(3-methyl-2-oxobutyl)-2H-chromen-2-one

> <ALOGPS_LOGP>
3.20

> <JCHEM_LOGP>
3.5678908820000004

> <ALOGPS_LOGS>
-4.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.534697093760329

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.920534131340052

> <JCHEM_PKA_STRONGEST_BASIC>
-3.596845858626538

> <JCHEM_POLAR_SURFACE_AREA>
72.83

> <JCHEM_REFRACTIVITY>
96.43469999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.07e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-(3-chloro-2-hydroxy-3-methylbutoxy)-8-(3-methyl-2-oxobutyl)chromen-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041136
     RDKit          3D
3''-Chloro-3''-deoxytriphasiol
 48 49  0  0  0  0  0  0  0  0999 V2000
   -3.5865   -2.3949    0.6094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1560   -2.4070    0.1141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0849   -3.2223   -1.1669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6193   -1.0376   -0.0891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2041   -0.7252   -1.1895 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6105   -0.1114    1.0591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9648    1.1753    0.7677 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4486    1.1960    0.8328 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1229    0.0729    1.1695 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3537   -0.3943    1.3460 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3534   -0.5096    0.2549 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6602    0.6512   -0.3866 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1340   -1.6692   -0.6924 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8389   -1.6470   -1.4208 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2781   -1.6648   -1.6833 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2176   -3.2170    0.2243 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0892    2.3889    0.5490 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4049    3.5468    0.2072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9669    3.4895    0.1544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6519    4.6391   -0.1844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0249    4.5684   -0.2343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6003    3.3537    0.0593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8734    3.3279    0.0025 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9257    2.2865    0.3760 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6317    2.3060    0.4353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1836   -3.1584    0.0582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9829   -1.3843    0.5349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6069   -2.7163    1.6903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5346   -2.9284    0.8647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4251   -4.2413   -0.9128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7522   -2.7540   -1.9216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0488   -3.2535   -1.5095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0102   -0.6195    1.8701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6459   -0.0257    1.4565 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8887    0.2330    2.1620 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2912   -1.4254    1.8536 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3302   -0.8209    0.7957 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1864    1.2400    0.2378 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0263   -2.1510   -2.4162 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0584   -2.2431   -0.9035 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5073   -0.6216   -1.6642 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2544   -1.4692   -1.2360 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0031   -0.9660   -2.5137 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2796   -2.6783   -2.1848 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1816    2.5068    0.5971 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9378    4.4836   -0.0145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1224    5.5454   -0.3980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6329    5.4464   -0.4977 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
  8 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25  7  1  0
 25 19  2  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  3 32  1  0
  6 33  1  0
  6 34  1  0
 10 35  1  0
 10 36  1  0
 11 37  1  0
 12 38  1  0
 14 39  1  0
 14 40  1  0
 14 41  1  0
 15 42  1  0
 15 43  1  0
 15 44  1  0
 17 45  1  0
 18 46  1  0
 20 47  1  0
 21 48  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       2.667   9.240   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   9.240   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.002   3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.898   2.516   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334   8.470   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -6.668   3.850   0.000  0.00  0.00           C+0
HETATM   20 Cl   UNK     0      -7.438   5.184   0.000  0.00  0.00          Cl+0
HETATM   21  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -5.335   6.160   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       5.335   4.620   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -2.667   4.620   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
CONECT    1   11                                                            
CONECT    2   11                                                            
CONECT    3   19                                                            
CONECT    4   19                                                            
CONECT    5    7   12                                                       
CONECT    6    8   12                                                       
CONECT    7    5   15                                                       
CONECT    8    6   17                                                       
CONECT    9   13   14                                                       
CONECT   10   16   24                                                       
CONECT   11    1    2   14                                                  
CONECT   12    5    6   18                                                  
CONECT   13    9   15   18                                                  
CONECT   14    9   11   21                                                  
CONECT   15    7   13   24                                                  
CONECT   16   10   19   22                                                  
CONECT   17    8   23   25                                                  
CONECT   18   12   13   25                                                  
CONECT   19    3    4   16   20                                             
CONECT   20   19                                                            
CONECT   21   14                                                            
CONECT   22   16                                                            
CONECT   23   17                                                            
CONECT   24   10   15                                                       
CONECT   25   17   18                                                       
MASTER        0    0    0    0    0    0    0    0   25    0   52    0
END

COMPND    HMDB0041136
HETATM    1  C1  UNL     1      -3.587  -2.395   0.609  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.156  -2.407   0.114  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.085  -3.222  -1.167  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.619  -1.038  -0.089  1.00  0.00           C  
HETATM    5  O1  UNL     1      -1.204  -0.725  -1.190  1.00  0.00           O  
HETATM    6  C5  UNL     1      -1.611  -0.111   1.059  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.965   1.175   0.768  1.00  0.00           C  
HETATM    8  C7  UNL     1       0.449   1.196   0.833  1.00  0.00           C  
HETATM    9  O2  UNL     1       1.123   0.073   1.169  1.00  0.00           O  
HETATM   10  C8  UNL     1       2.354  -0.394   1.346  1.00  0.00           C  
HETATM   11  C9  UNL     1       3.353  -0.510   0.255  1.00  0.00           C  
HETATM   12  O3  UNL     1       3.660   0.651  -0.387  1.00  0.00           O  
HETATM   13  C10 UNL     1       3.134  -1.669  -0.692  1.00  0.00           C  
HETATM   14  C11 UNL     1       1.839  -1.647  -1.421  1.00  0.00           C  
HETATM   15  C12 UNL     1       4.278  -1.665  -1.683  1.00  0.00           C  
HETATM   16 CL1  UNL     1       3.218  -3.217   0.224  1.00  0.00          CL  
HETATM   17  C13 UNL     1       1.089   2.389   0.549  1.00  0.00           C  
HETATM   18  C14 UNL     1       0.405   3.547   0.207  1.00  0.00           C  
HETATM   19  C15 UNL     1      -0.967   3.489   0.154  1.00  0.00           C  
HETATM   20  C16 UNL     1      -1.652   4.639  -0.184  1.00  0.00           C  
HETATM   21  C17 UNL     1      -3.025   4.568  -0.234  1.00  0.00           C  
HETATM   22  C18 UNL     1      -3.600   3.354   0.059  1.00  0.00           C  
HETATM   23  O4  UNL     1      -4.873   3.328   0.003  1.00  0.00           O  
HETATM   24  O5  UNL     1      -2.926   2.287   0.376  1.00  0.00           O  
HETATM   25  C19 UNL     1      -1.632   2.306   0.435  1.00  0.00           C  
HETATM   26  H1  UNL     1      -4.184  -3.158   0.058  1.00  0.00           H  
HETATM   27  H2  UNL     1      -3.983  -1.384   0.535  1.00  0.00           H  
HETATM   28  H3  UNL     1      -3.607  -2.716   1.690  1.00  0.00           H  
HETATM   29  H4  UNL     1      -1.535  -2.928   0.865  1.00  0.00           H  
HETATM   30  H5  UNL     1      -2.425  -4.241  -0.913  1.00  0.00           H  
HETATM   31  H6  UNL     1      -2.752  -2.754  -1.922  1.00  0.00           H  
HETATM   32  H7  UNL     1      -1.049  -3.254  -1.509  1.00  0.00           H  
HETATM   33  H8  UNL     1      -1.010  -0.619   1.870  1.00  0.00           H  
HETATM   34  H9  UNL     1      -2.646  -0.026   1.457  1.00  0.00           H  
HETATM   35  H10 UNL     1       2.889   0.233   2.162  1.00  0.00           H  
HETATM   36  H11 UNL     1       2.291  -1.425   1.854  1.00  0.00           H  
HETATM   37  H12 UNL     1       4.330  -0.821   0.796  1.00  0.00           H  
HETATM   38  H13 UNL     1       4.186   1.240   0.238  1.00  0.00           H  
HETATM   39  H14 UNL     1       2.026  -2.151  -2.416  1.00  0.00           H  
HETATM   40  H15 UNL     1       1.058  -2.243  -0.903  1.00  0.00           H  
HETATM   41  H16 UNL     1       1.507  -0.622  -1.664  1.00  0.00           H  
HETATM   42  H17 UNL     1       5.254  -1.469  -1.236  1.00  0.00           H  
HETATM   43  H18 UNL     1       4.003  -0.966  -2.514  1.00  0.00           H  
HETATM   44  H19 UNL     1       4.280  -2.678  -2.185  1.00  0.00           H  
HETATM   45  H20 UNL     1       2.182   2.507   0.597  1.00  0.00           H  
HETATM   46  H21 UNL     1       0.938   4.484  -0.015  1.00  0.00           H  
HETATM   47  H22 UNL     1      -1.122   5.545  -0.398  1.00  0.00           H  
HETATM   48  H23 UNL     1      -3.633   5.446  -0.498  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3    4   29
CONECT    3   30   31   32
CONECT    4    5    5    6
CONECT    6    7   33   34
CONECT    7    8    8   25
CONECT    8    9   17
CONECT    9   10
CONECT   10   11   35   36
CONECT   11   12   13   37
CONECT   12   38
CONECT   13   14   15   16
CONECT   14   39   40   41
CONECT   15   42   43   44
CONECT   17   18   18   45
CONECT   18   19   46
CONECT   19   20   25   25
CONECT   20   21   21   47
CONECT   21   22   48
CONECT   22   23   23   24
CONECT   24   25
END

HMDB0041136
     RDKit          3D
3''-Chloro-3''-deoxytriphasiol
 48 49  0  0  0  0  0  0  0  0999 V2000
   -3.5865   -2.3949    0.6094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1560   -2.4070    0.1141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0849   -3.2223   -1.1669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6193   -1.0376   -0.0891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2041   -0.7252   -1.1895 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6105   -0.1114    1.0591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9648    1.1753    0.7677 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4486    1.1960    0.8328 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1229    0.0729    1.1695 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3537   -0.3943    1.3460 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3534   -0.5096    0.2549 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6602    0.6512   -0.3866 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1340   -1.6692   -0.6924 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8389   -1.6470   -1.4208 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2781   -1.6648   -1.6833 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2176   -3.2170    0.2243 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0892    2.3889    0.5490 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4049    3.5468    0.2072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9669    3.4895    0.1544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6519    4.6391   -0.1844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0249    4.5684   -0.2343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6003    3.3537    0.0593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8734    3.3279    0.0025 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9257    2.2865    0.3760 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6317    2.3060    0.4353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1836   -3.1584    0.0582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9829   -1.3843    0.5349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6069   -2.7163    1.6903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5346   -2.9284    0.8647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4251   -4.2413   -0.9128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7522   -2.7540   -1.9216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0488   -3.2535   -1.5095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0102   -0.6195    1.8701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6459   -0.0257    1.4565 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8887    0.2330    2.1620 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2912   -1.4254    1.8536 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3302   -0.8209    0.7957 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1864    1.2400    0.2378 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0263   -2.1510   -2.4162 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0584   -2.2431   -0.9035 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5073   -0.6216   -1.6642 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2544   -1.4692   -1.2360 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0031   -0.9660   -2.5137 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2796   -2.6783   -2.1848 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1816    2.5068    0.5971 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9378    4.4836   -0.0145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1224    5.5454   -0.3980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6329    5.4464   -0.4977 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
  8 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25  7  1  0
 25 19  2  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  3 32  1  0
  6 33  1  0
  6 34  1  0
 10 35  1  0
 10 36  1  0
 11 37  1  0
 12 38  1  0
 14 39  1  0
 14 40  1  0
 14 41  1  0
 15 42  1  0
 15 43  1  0
 15 44  1  0
 17 45  1  0
 18 46  1  0
 20 47  1  0
 21 48  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₉H₂₃ClO₅

Average Molecular Weight

366.836

Monoisotopic Molecular Weight

366.123401553

IUPAC Name

7-(3-chloro-2-hydroxy-3-methylbutoxy)-8-(3-methyl-2-oxobutyl)-2H-chromen-2-one

Traditional Name

7-(3-chloro-2-hydroxy-3-methylbutoxy)-8-(3-methyl-2-oxobutyl)chromen-2-one

CAS Registry Number

157230-20-1

SMILES

CC(C)C(=O)CC1=C(OCC(O)C(C)(C)Cl)C=CC2=C1OC(=O)C=C2

InChI Identifier

InChI=1S/C19H23ClO5/c1-11(2)14(21)9-13-15(24-10-16(22)19(3,4)20)7-5-12-6-8-17(23)25-18(12)13/h5-8,11,16,22H,9-10H2,1-4H3

InChI Key

ABSHGVKRCLSRQK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as coumarins and derivatives. These are polycyclic aromatic compounds containing a 1-benzopyran moiety with a ketone group at the C2 carbon atom (1-benzopyran-2-one).

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Coumarins and derivatives

Sub Class

Not Available

Direct Parent

Coumarins and derivatives

Alternative Parents

Substituents

Coumarin
Benzopyran
1-benzopyran
Alkyl aryl ether
Pyranone
Benzenoid
Pyran
Heteroaromatic compound
Chlorohydrin
Secondary alcohol
Halohydrin
Lactone
Ketone
Oxacycle
Organoheterocyclic compound
Ether
Alcohol
Organohalogen compound
Organochloride
Organooxygen compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
Alkyl halide
Alkyl chloride
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0041136)

Cellular substructure

Membrane (HMDB: HMDB0041136)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0041136)

Source

Exogenous

Food

Food (HMDB: HMDB0041136)

Fruit

Fruits (FooDB: FOOD00871)

Endogenous

Plant

Plant (HMDB: HMDB0041136)

Not Available

Nutrient (HMDB: HMDB0041136)

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	105 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.011 g/L	ALOGPS
logP	3.2	ALOGPS
logP	3.57	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	12.92	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	72.83 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	96.43 m³·mol⁻¹	ChemAxon
Polarizability	37.59 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
DeepCCS	[M+H]+	189.236	30932474
DeepCCS	[M-H]-	186.852	30932474
DeepCCS	[M-2H]-	221.22	30932474
DeepCCS	[M+Na]+	197.25	30932474
AllCCS	[M+H]+	182.9	32859911
AllCCS	[M+H-H2O]+	180.1	32859911
AllCCS	[M+NH4]+	185.5	32859911
AllCCS	[M+Na]+	186.2	32859911
AllCCS	[M-H]-	189.5	32859911
AllCCS	[M+Na-2H]-	189.8	32859911
AllCCS	[M+HCOO]-	190.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3''-Chloro-3''-deoxytriphasiol	CC(C)C(=O)CC1=C(OCC(O)C(C)(C)Cl)C=CC2=C1OC(=O)C=C2	3651.9	Standard polar	33892256
3''-Chloro-3''-deoxytriphasiol	CC(C)C(=O)CC1=C(OCC(O)C(C)(C)Cl)C=CC2=C1OC(=O)C=C2	2753.3	Standard non polar	33892256
3''-Chloro-3''-deoxytriphasiol	CC(C)C(=O)CC1=C(OCC(O)C(C)(C)Cl)C=CC2=C1OC(=O)C=C2	2884.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3''-Chloro-3''-deoxytriphasiol,1TMS,isomer #1	CC(C)C(=O)CC1=C(OCC(O[Si](C)(C)C)C(C)(C)Cl)C=CC2=C1OC(=O)C=C2	2824.8	Semi standard non polar	33892256
3''-Chloro-3''-deoxytriphasiol,1TMS,isomer #2	CC(C)=C(CC1=C(OCC(O)C(C)(C)Cl)C=CC2=C1OC(=O)C=C2)O[Si](C)(C)C	2847.0	Semi standard non polar	33892256
3''-Chloro-3''-deoxytriphasiol,1TMS,isomer #3	CC(C)C(=CC1=C(OCC(O)C(C)(C)Cl)C=CC2=C1OC(=O)C=C2)O[Si](C)(C)C	2893.9	Semi standard non polar	33892256
3''-Chloro-3''-deoxytriphasiol,2TMS,isomer #1	CC(C)=C(CC1=C(OCC(O[Si](C)(C)C)C(C)(C)Cl)C=CC2=C1OC(=O)C=C2)O[Si](C)(C)C	2857.5	Semi standard non polar	33892256
3''-Chloro-3''-deoxytriphasiol,2TMS,isomer #1	CC(C)=C(CC1=C(OCC(O[Si](C)(C)C)C(C)(C)Cl)C=CC2=C1OC(=O)C=C2)O[Si](C)(C)C	2884.3	Standard non polar	33892256
3''-Chloro-3''-deoxytriphasiol,2TMS,isomer #2	CC(C)C(=CC1=C(OCC(O[Si](C)(C)C)C(C)(C)Cl)C=CC2=C1OC(=O)C=C2)O[Si](C)(C)C	2898.8	Semi standard non polar	33892256
3''-Chloro-3''-deoxytriphasiol,2TMS,isomer #2	CC(C)C(=CC1=C(OCC(O[Si](C)(C)C)C(C)(C)Cl)C=CC2=C1OC(=O)C=C2)O[Si](C)(C)C	2801.8	Standard non polar	33892256
3''-Chloro-3''-deoxytriphasiol,1TBDMS,isomer #1	CC(C)C(=O)CC1=C(OCC(O[Si](C)(C)C(C)(C)C)C(C)(C)Cl)C=CC2=C1OC(=O)C=C2	3089.4	Semi standard non polar	33892256
3''-Chloro-3''-deoxytriphasiol,1TBDMS,isomer #2	CC(C)=C(CC1=C(OCC(O)C(C)(C)Cl)C=CC2=C1OC(=O)C=C2)O[Si](C)(C)C(C)(C)C	3115.8	Semi standard non polar	33892256
3''-Chloro-3''-deoxytriphasiol,1TBDMS,isomer #3	CC(C)C(=CC1=C(OCC(O)C(C)(C)Cl)C=CC2=C1OC(=O)C=C2)O[Si](C)(C)C(C)(C)C	3172.4	Semi standard non polar	33892256
3''-Chloro-3''-deoxytriphasiol,2TBDMS,isomer #1	CC(C)=C(CC1=C(OCC(O[Si](C)(C)C(C)(C)C)C(C)(C)Cl)C=CC2=C1OC(=O)C=C2)O[Si](C)(C)C(C)(C)C	3372.8	Semi standard non polar	33892256
3''-Chloro-3''-deoxytriphasiol,2TBDMS,isomer #1	CC(C)=C(CC1=C(OCC(O[Si](C)(C)C(C)(C)C)C(C)(C)Cl)C=CC2=C1OC(=O)C=C2)O[Si](C)(C)C(C)(C)C	3297.3	Standard non polar	33892256
3''-Chloro-3''-deoxytriphasiol,2TBDMS,isomer #2	CC(C)C(=CC1=C(OCC(O[Si](C)(C)C(C)(C)C)C(C)(C)Cl)C=CC2=C1OC(=O)C=C2)O[Si](C)(C)C(C)(C)C	3407.3	Semi standard non polar	33892256
3''-Chloro-3''-deoxytriphasiol,2TBDMS,isomer #2	CC(C)C(=CC1=C(OCC(O[Si](C)(C)C(C)(C)C)C(C)(C)Cl)C=CC2=C1OC(=O)C=C2)O[Si](C)(C)C(C)(C)C	3202.1	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 3''-Chloro-3''-deoxytriphasiol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0002-6192000000-8163e30273f28383db0b	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3''-Chloro-3''-deoxytriphasiol GC-MS (1 TMS) - 70eV, Positive	splash10-00xu-9015200000-16f3cede3d849813195a	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3''-Chloro-3''-deoxytriphasiol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3''-Chloro-3''-deoxytriphasiol 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 - 3''-Chloro-3''-deoxytriphasiol 10V, Positive-QTOF	splash10-014i-2039000000-3cbffa9e0412c0545f1d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3''-Chloro-3''-deoxytriphasiol 20V, Positive-QTOF	splash10-00di-9111000000-c2c77ef566638fdf0e23	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3''-Chloro-3''-deoxytriphasiol 40V, Positive-QTOF	splash10-00di-9310000000-c079dae4cf30d636296c	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3''-Chloro-3''-deoxytriphasiol 10V, Negative-QTOF	splash10-014j-0049000000-edeaf8161ec422a81c30	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3''-Chloro-3''-deoxytriphasiol 20V, Negative-QTOF	splash10-0002-0291000000-f6c5aa2c7adb3c3ebfc2	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3''-Chloro-3''-deoxytriphasiol 40V, Negative-QTOF	splash10-0ufs-3290000000-74d40ebe884c59a5e344	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3''-Chloro-3''-deoxytriphasiol 10V, Negative-QTOF	splash10-014j-0049000000-42c79049ec63c3001242	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3''-Chloro-3''-deoxytriphasiol 20V, Negative-QTOF	splash10-003r-8591000000-49e92c2599ba42d44d4f	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3''-Chloro-3''-deoxytriphasiol 40V, Negative-QTOF	splash10-01q9-8920000000-71f89a937a738525c33e	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3''-Chloro-3''-deoxytriphasiol 10V, Positive-QTOF	splash10-014j-0119000000-503938b16281bd8518a9	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3''-Chloro-3''-deoxytriphasiol 20V, Positive-QTOF	splash10-00mk-2459000000-2517021eefaff46a7279	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3''-Chloro-3''-deoxytriphasiol 40V, Positive-QTOF	splash10-01t9-4953000000-a10b9083f32eb1a0bc43	2021-09-25	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

FDB021021

KNApSAcK ID

C00054151

Chemspider ID

35015113

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101925925

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1889881

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 3''-Chloro-3''-deoxytriphasiol (HMDB0041136)

MOL for HMDB0041136 (3''-Chloro-3''-deoxytriphasiol)

3D MOL for HMDB0041136 (3''-Chloro-3''-deoxytriphasiol)

3D SDF for HMDB0041136 (3''-Chloro-3''-deoxytriphasiol)

3D-SDF for HMDB0041136 (3''-Chloro-3''-deoxytriphasiol)

PDB for HMDB0041136 (3''-Chloro-3''-deoxytriphasiol)

3D PDB for HMDB0041136 (3''-Chloro-3''-deoxytriphasiol)

SMILES for HMDB0041136 (3''-Chloro-3''-deoxytriphasiol)

INCHI for HMDB0041136 (3''-Chloro-3''-deoxytriphasiol)

Structure for HMDB0041136 (3''-Chloro-3''-deoxytriphasiol)

3D Structure for HMDB0041136 (3''-Chloro-3''-deoxytriphasiol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra