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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:24:54 UTC

Update Date

2022-03-07 02:56:03 UTC

HMDB ID

HMDB0039062

Secondary Accession Numbers

HMDB39062

Metabolite Identification

Common Name

Triphasiol

Description

Triphasiol 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). Triphasiol has been detected, but not quantified in, fruits. This could make triphasiol a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Triphasiol.

Structure

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

HMDB0039062
     RDKit          3D
Triphasiol
 49 50  0  0  0  0  0  0  0  0999 V2000
    2.5640   -2.6191    1.4750 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3192   -1.6926    0.5660 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0921   -2.4049   -0.5198 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4577   -0.6272   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3093   -0.5570   -1.1960 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7730    0.3537    0.8615 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9604    1.3165    0.0645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2809    0.9426   -0.4729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7174   -0.2536   -0.2670 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1579   -1.4458   -0.0646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4524   -1.6841    0.7073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7103   -3.0767    0.7415 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6349   -1.0238    0.0690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8590   -1.3232    0.8990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8676   -1.6003   -1.3173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4855    0.3448    0.0382 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9359    1.9459   -1.2046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4166    3.2015   -1.3891 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7999    3.5269   -0.8472 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3657    4.7734   -1.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5820    5.0590   -0.4488 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2109    4.0666    0.2644 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3528    4.3250    0.7899 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6582    2.8956    0.4004 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4809    2.5695   -0.1190 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3178   -3.5331    0.8698 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6464   -2.1154    1.8253 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1863   -2.8828    2.3807 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0845   -1.1852    1.1987 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -1.9999   -1.5167 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8763   -3.4936   -0.4211 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2016   -2.2545   -0.4331 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0341   -0.2040    1.4893 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4797    0.8699    1.5101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3951   -2.0580    0.5543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2615   -2.1361   -0.9681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2946   -1.3652    1.7370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4277   -3.4521    1.5917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7041   -0.7593    0.4033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8122   -0.9347    1.9200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1453   -2.3735    0.9317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1842   -2.4458   -1.5263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6555   -0.7584   -2.0419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9153   -1.9350   -1.4616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2781    0.7981   -0.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9061    1.6976   -1.6526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9410    3.9558   -1.9563 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8248    5.5281   -1.5822 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0613    6.0244   -0.5491 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
 16 45  1  0
 17 46  1  0
 18 47  1  0
 20 48  1  0
 21 49  1  0
M  END


  Mrv0541 05061310492D          

 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
   -2.8579    2.4750    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    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
    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
   -3.9849    2.7770    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 14  2  0  0  0  0
 21 16  1  0  0  0  0
 22 17  2  0  0  0  0
 23 19  1  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>
HMDB0039062

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C19H24O6/c1-11(2)14(20)9-13-15(24-10-16(21)19(3,4)23)7-5-12-6-8-17(22)25-18(12)13/h5-8,11,16,21,23H,9-10H2,1-4H3

> <INCHI_KEY>
DMSHDRKZHASQRO-UHFFFAOYSA-N

> <FORMULA>
C19H24O6

> <MOLECULAR_WEIGHT>
348.3903

> <EXACT_MASS>
348.1572885

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
36.490744816052484

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.44

> <JCHEM_LOGP>
2.213299026

> <ALOGPS_LOGS>
-3.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.537341121369238

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.932103788995445

> <JCHEM_PKA_STRONGEST_BASIC>
-3.121921255926109

> <JCHEM_POLAR_SURFACE_AREA>
93.06

> <JCHEM_REFRACTIVITY>
93.38369999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.66e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-(2,3-dihydroxy-3-methylbutoxy)-8-(3-methyl-2-oxobutyl)chromen-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039062
     RDKit          3D
Triphasiol
 49 50  0  0  0  0  0  0  0  0999 V2000
    2.5640   -2.6191    1.4750 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3192   -1.6926    0.5660 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0921   -2.4049   -0.5198 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4577   -0.6272   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3093   -0.5570   -1.1960 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7730    0.3537    0.8615 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9604    1.3165    0.0645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2809    0.9426   -0.4729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7174   -0.2536   -0.2670 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1579   -1.4458   -0.0646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4524   -1.6841    0.7073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7103   -3.0767    0.7415 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6349   -1.0238    0.0690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8590   -1.3232    0.8990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8676   -1.6003   -1.3173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4855    0.3448    0.0382 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9359    1.9459   -1.2046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4166    3.2015   -1.3891 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7999    3.5269   -0.8472 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3657    4.7734   -1.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5820    5.0590   -0.4488 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2109    4.0666    0.2644 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3528    4.3250    0.7899 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6582    2.8956    0.4004 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4809    2.5695   -0.1190 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3178   -3.5331    0.8698 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6464   -2.1154    1.8253 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1863   -2.8828    2.3807 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0845   -1.1852    1.1987 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -1.9999   -1.5167 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8763   -3.4936   -0.4211 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2016   -2.2545   -0.4331 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0341   -0.2040    1.4893 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4797    0.8699    1.5101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3951   -2.0580    0.5543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2615   -2.1361   -0.9681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2946   -1.3652    1.7370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4277   -3.4521    1.5917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7041   -0.7593    0.4033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8122   -0.9347    1.9200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1453   -2.3735    0.9317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1842   -2.4458   -1.5263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6555   -0.7584   -2.0419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9153   -1.9350   -1.4616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2781    0.7981   -0.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9061    1.6976   -1.6526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9410    3.9558   -1.9563 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8248    5.5281   -1.5822 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0613    6.0244   -0.5491 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
 16 45  1  0
 17 46  1  0
 18 47  1  0
 20 48  1  0
 21 49  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  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -5.335   6.160   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       5.335   4.620   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -7.438   5.184   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   20                                                  
CONECT   15    7   13   24                                                  
CONECT   16   10   19   21                                                  
CONECT   17    8   22   25                                                  
CONECT   18   12   13   25                                                  
CONECT   19    3    4   16   23                                             
CONECT   20   14                                                            
CONECT   21   16                                                            
CONECT   22   17                                                            
CONECT   23   19                                                            
CONECT   24   10   15                                                       
CONECT   25   17   18                                                       
MASTER        0    0    0    0    0    0    0    0   25    0   52    0
END

COMPND    HMDB0039062
HETATM    1  C1  UNL     1       2.564  -2.619   1.475  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.319  -1.693   0.566  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.092  -2.405  -0.520  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.458  -0.627  -0.000  1.00  0.00           C  
HETATM    5  O1  UNL     1       2.309  -0.557  -1.196  1.00  0.00           O  
HETATM    6  C5  UNL     1       1.773   0.354   0.861  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.960   1.316   0.064  1.00  0.00           C  
HETATM    8  C7  UNL     1      -0.281   0.943  -0.473  1.00  0.00           C  
HETATM    9  O2  UNL     1      -0.717  -0.254  -0.267  1.00  0.00           O  
HETATM   10  C8  UNL     1      -1.158  -1.446  -0.065  1.00  0.00           C  
HETATM   11  C9  UNL     1      -2.452  -1.684   0.707  1.00  0.00           C  
HETATM   12  O3  UNL     1      -2.710  -3.077   0.741  1.00  0.00           O  
HETATM   13  C10 UNL     1      -3.635  -1.024   0.069  1.00  0.00           C  
HETATM   14  C11 UNL     1      -4.859  -1.323   0.899  1.00  0.00           C  
HETATM   15  C12 UNL     1      -3.868  -1.600  -1.317  1.00  0.00           C  
HETATM   16  O4  UNL     1      -3.485   0.345   0.038  1.00  0.00           O  
HETATM   17  C13 UNL     1      -0.936   1.946  -1.205  1.00  0.00           C  
HETATM   18  C14 UNL     1      -0.417   3.201  -1.389  1.00  0.00           C  
HETATM   19  C15 UNL     1       0.800   3.527  -0.847  1.00  0.00           C  
HETATM   20  C16 UNL     1       1.366   4.773  -1.005  1.00  0.00           C  
HETATM   21  C17 UNL     1       2.582   5.059  -0.449  1.00  0.00           C  
HETATM   22  C18 UNL     1       3.211   4.067   0.264  1.00  0.00           C  
HETATM   23  O5  UNL     1       4.353   4.325   0.790  1.00  0.00           O  
HETATM   24  O6  UNL     1       2.658   2.896   0.400  1.00  0.00           O  
HETATM   25  C19 UNL     1       1.481   2.569  -0.119  1.00  0.00           C  
HETATM   26  H1  UNL     1       2.318  -3.533   0.870  1.00  0.00           H  
HETATM   27  H2  UNL     1       1.646  -2.115   1.825  1.00  0.00           H  
HETATM   28  H3  UNL     1       3.186  -2.883   2.381  1.00  0.00           H  
HETATM   29  H4  UNL     1       4.085  -1.185   1.199  1.00  0.00           H  
HETATM   30  H5  UNL     1       3.800  -2.000  -1.517  1.00  0.00           H  
HETATM   31  H6  UNL     1       3.876  -3.494  -0.421  1.00  0.00           H  
HETATM   32  H7  UNL     1       5.202  -2.255  -0.433  1.00  0.00           H  
HETATM   33  H8  UNL     1       1.034  -0.204   1.489  1.00  0.00           H  
HETATM   34  H9  UNL     1       2.480   0.870   1.510  1.00  0.00           H  
HETATM   35  H10 UNL     1      -0.395  -2.058   0.554  1.00  0.00           H  
HETATM   36  H11 UNL     1      -1.262  -2.136  -0.968  1.00  0.00           H  
HETATM   37  H12 UNL     1      -2.295  -1.365   1.737  1.00  0.00           H  
HETATM   38  H13 UNL     1      -2.428  -3.452   1.592  1.00  0.00           H  
HETATM   39  H14 UNL     1      -5.704  -0.759   0.403  1.00  0.00           H  
HETATM   40  H15 UNL     1      -4.812  -0.935   1.920  1.00  0.00           H  
HETATM   41  H16 UNL     1      -5.145  -2.374   0.932  1.00  0.00           H  
HETATM   42  H17 UNL     1      -3.184  -2.446  -1.526  1.00  0.00           H  
HETATM   43  H18 UNL     1      -3.655  -0.758  -2.042  1.00  0.00           H  
HETATM   44  H19 UNL     1      -4.915  -1.935  -1.462  1.00  0.00           H  
HETATM   45  H20 UNL     1      -4.278   0.798  -0.328  1.00  0.00           H  
HETATM   46  H21 UNL     1      -1.906   1.698  -1.653  1.00  0.00           H  
HETATM   47  H22 UNL     1      -0.941   3.956  -1.956  1.00  0.00           H  
HETATM   48  H23 UNL     1       0.825   5.528  -1.582  1.00  0.00           H  
HETATM   49  H24 UNL     1       3.061   6.024  -0.549  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   16   45
CONECT   17   18   18   46
CONECT   18   19   47
CONECT   19   20   25   25
CONECT   20   21   21   48
CONECT   21   22   49
CONECT   22   23   23   24
CONECT   24   25
END

HMDB0039062
     RDKit          3D
Triphasiol
 49 50  0  0  0  0  0  0  0  0999 V2000
    2.5640   -2.6191    1.4750 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3192   -1.6926    0.5660 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0921   -2.4049   -0.5198 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4577   -0.6272   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3093   -0.5570   -1.1960 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7730    0.3537    0.8615 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9604    1.3165    0.0645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2809    0.9426   -0.4729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7174   -0.2536   -0.2670 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1579   -1.4458   -0.0646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4524   -1.6841    0.7073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7103   -3.0767    0.7415 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6349   -1.0238    0.0690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8590   -1.3232    0.8990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8676   -1.6003   -1.3173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4855    0.3448    0.0382 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9359    1.9459   -1.2046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4166    3.2015   -1.3891 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7999    3.5269   -0.8472 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3657    4.7734   -1.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5820    5.0590   -0.4488 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2109    4.0666    0.2644 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3528    4.3250    0.7899 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6582    2.8956    0.4004 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4809    2.5695   -0.1190 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3178   -3.5331    0.8698 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6464   -2.1154    1.8253 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1863   -2.8828    2.3807 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0845   -1.1852    1.1987 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -1.9999   -1.5167 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8763   -3.4936   -0.4211 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2016   -2.2545   -0.4331 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0341   -0.2040    1.4893 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4797    0.8699    1.5101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3951   -2.0580    0.5543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2615   -2.1361   -0.9681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2946   -1.3652    1.7370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4277   -3.4521    1.5917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7041   -0.7593    0.4033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8122   -0.9347    1.9200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1453   -2.3735    0.9317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1842   -2.4458   -1.5263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6555   -0.7584   -2.0419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9153   -1.9350   -1.4616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2781    0.7981   -0.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9061    1.6976   -1.6526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9410    3.9558   -1.9563 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8248    5.5281   -1.5822 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0613    6.0244   -0.5491 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
 16 45  1  0
 17 46  1  0
 18 47  1  0
 20 48  1  0
 21 49  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
22,25-Dihydroxyvitamin D3	HMDB

Chemical Formula

C₁₉H₂₄O₆

Average Molecular Weight

348.3903

Monoisotopic Molecular Weight

348.1572885

IUPAC Name

7-(2,3-dihydroxy-3-methylbutoxy)-8-(3-methyl-2-oxobutyl)-2H-chromen-2-one

Traditional Name

7-(2,3-dihydroxy-3-methylbutoxy)-8-(3-methyl-2-oxobutyl)chromen-2-one

CAS Registry Number

81445-98-9

SMILES

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

InChI Identifier

InChI=1S/C19H24O6/c1-11(2)14(20)9-13-15(24-10-16(21)19(3,4)23)7-5-12-6-8-17(22)25-18(12)13/h5-8,11,16,21,23H,9-10H2,1-4H3

InChI Key

DMSHDRKZHASQRO-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
Pyran
Benzenoid
Tertiary alcohol
Heteroaromatic compound
Secondary alcohol
1,2-diol
Lactone
Ketone
Oxacycle
Ether
Organoheterocyclic compound
Organooxygen compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organic oxygen compound
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0039062)
Cytoplasm (HMDB: HMDB0039062)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039062)

Source

Exogenous

Food

Food (HMDB: HMDB0039062)

Fruit

Fruits (FooDB: FOOD00871)

Endogenous

Plant

Plant (HMDB: HMDB0039062)

Not Available

Nutrient (HMDB: HMDB0039062)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	85 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	554.4 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	0.087 g/L	ALOGPS
logP	1.44	ALOGPS
logP	2.21	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	12.93	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	93.06 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	93.38 m³·mol⁻¹	ChemAxon
Polarizability	36.49 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]+	180.451	31661259
DarkChem	[M-H]-	175.748	31661259
DeepCCS	[M+H]+	185.235	30932474
DeepCCS	[M-H]-	182.877	30932474
DeepCCS	[M-2H]-	217.088	30932474
DeepCCS	[M+Na]+	193.042	30932474
AllCCS	[M+H]+	181.7	32859911
AllCCS	[M+H-H2O]+	178.8	32859911
AllCCS	[M+NH4]+	184.4	32859911
AllCCS	[M+Na]+	185.2	32859911
AllCCS	[M-H]-	187.2	32859911
AllCCS	[M+Na-2H]-	187.5	32859911
AllCCS	[M+HCOO]-	188.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Triphasiol	CC(C)C(=O)CC1=C(OCC(O)C(C)(C)O)C=CC2=C1OC(=O)C=C2	3751.9	Standard polar	33892256
Triphasiol	CC(C)C(=O)CC1=C(OCC(O)C(C)(C)O)C=CC2=C1OC(=O)C=C2	2731.2	Standard non polar	33892256
Triphasiol	CC(C)C(=O)CC1=C(OCC(O)C(C)(C)O)C=CC2=C1OC(=O)C=C2	2859.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Triphasiol,1TMS,isomer #1	CC(C)C(=O)CC1=C(OCC(O[Si](C)(C)C)C(C)(C)O)C=CC2=C1OC(=O)C=C2	2804.6	Semi standard non polar	33892256
Triphasiol,1TMS,isomer #2	CC(C)C(=O)CC1=C(OCC(O)C(C)(C)O[Si](C)(C)C)C=CC2=C1OC(=O)C=C2	2825.2	Semi standard non polar	33892256
Triphasiol,1TMS,isomer #3	CC(C)=C(CC1=C(OCC(O)C(C)(C)O)C=CC2=C1OC(=O)C=C2)O[Si](C)(C)C	2809.1	Semi standard non polar	33892256
Triphasiol,1TMS,isomer #4	CC(C)C(=CC1=C(OCC(O)C(C)(C)O)C=CC2=C1OC(=O)C=C2)O[Si](C)(C)C	2850.3	Semi standard non polar	33892256
Triphasiol,2TMS,isomer #1	CC(C)C(=O)CC1=C(OCC(O[Si](C)(C)C)C(C)(C)O[Si](C)(C)C)C=CC2=C1OC(=O)C=C2	2819.0	Semi standard non polar	33892256
Triphasiol,2TMS,isomer #2	CC(C)=C(CC1=C(OCC(O[Si](C)(C)C)C(C)(C)O)C=CC2=C1OC(=O)C=C2)O[Si](C)(C)C	2838.2	Semi standard non polar	33892256
Triphasiol,2TMS,isomer #3	CC(C)C(=CC1=C(OCC(O[Si](C)(C)C)C(C)(C)O)C=CC2=C1OC(=O)C=C2)O[Si](C)(C)C	2841.8	Semi standard non polar	33892256
Triphasiol,2TMS,isomer #4	CC(C)=C(CC1=C(OCC(O)C(C)(C)O[Si](C)(C)C)C=CC2=C1OC(=O)C=C2)O[Si](C)(C)C	2885.5	Semi standard non polar	33892256
Triphasiol,2TMS,isomer #5	CC(C)C(=CC1=C(OCC(O)C(C)(C)O[Si](C)(C)C)C=CC2=C1OC(=O)C=C2)O[Si](C)(C)C	2890.4	Semi standard non polar	33892256
Triphasiol,3TMS,isomer #1	CC(C)=C(CC1=C(OCC(O[Si](C)(C)C)C(C)(C)O[Si](C)(C)C)C=CC2=C1OC(=O)C=C2)O[Si](C)(C)C	2889.7	Semi standard non polar	33892256
Triphasiol,3TMS,isomer #1	CC(C)=C(CC1=C(OCC(O[Si](C)(C)C)C(C)(C)O[Si](C)(C)C)C=CC2=C1OC(=O)C=C2)O[Si](C)(C)C	2994.6	Standard non polar	33892256
Triphasiol,3TMS,isomer #2	CC(C)C(=CC1=C(OCC(O[Si](C)(C)C)C(C)(C)O[Si](C)(C)C)C=CC2=C1OC(=O)C=C2)O[Si](C)(C)C	2868.5	Semi standard non polar	33892256
Triphasiol,3TMS,isomer #2	CC(C)C(=CC1=C(OCC(O[Si](C)(C)C)C(C)(C)O[Si](C)(C)C)C=CC2=C1OC(=O)C=C2)O[Si](C)(C)C	2924.7	Standard non polar	33892256
Triphasiol,1TBDMS,isomer #1	CC(C)C(=O)CC1=C(OCC(O[Si](C)(C)C(C)(C)C)C(C)(C)O)C=CC2=C1OC(=O)C=C2	3070.3	Semi standard non polar	33892256
Triphasiol,1TBDMS,isomer #2	CC(C)C(=O)CC1=C(OCC(O)C(C)(C)O[Si](C)(C)C(C)(C)C)C=CC2=C1OC(=O)C=C2	3096.2	Semi standard non polar	33892256
Triphasiol,1TBDMS,isomer #3	CC(C)=C(CC1=C(OCC(O)C(C)(C)O)C=CC2=C1OC(=O)C=C2)O[Si](C)(C)C(C)(C)C	3087.5	Semi standard non polar	33892256
Triphasiol,1TBDMS,isomer #4	CC(C)C(=CC1=C(OCC(O)C(C)(C)O)C=CC2=C1OC(=O)C=C2)O[Si](C)(C)C(C)(C)C	3143.6	Semi standard non polar	33892256
Triphasiol,2TBDMS,isomer #1	CC(C)C(=O)CC1=C(OCC(O[Si](C)(C)C(C)(C)C)C(C)(C)O[Si](C)(C)C(C)(C)C)C=CC2=C1OC(=O)C=C2	3328.6	Semi standard non polar	33892256
Triphasiol,2TBDMS,isomer #2	CC(C)=C(CC1=C(OCC(O[Si](C)(C)C(C)(C)C)C(C)(C)O)C=CC2=C1OC(=O)C=C2)O[Si](C)(C)C(C)(C)C	3348.0	Semi standard non polar	33892256
Triphasiol,2TBDMS,isomer #3	CC(C)C(=CC1=C(OCC(O[Si](C)(C)C(C)(C)C)C(C)(C)O)C=CC2=C1OC(=O)C=C2)O[Si](C)(C)C(C)(C)C	3371.7	Semi standard non polar	33892256
Triphasiol,2TBDMS,isomer #4	CC(C)=C(CC1=C(OCC(O)C(C)(C)O[Si](C)(C)C(C)(C)C)C=CC2=C1OC(=O)C=C2)O[Si](C)(C)C(C)(C)C	3392.0	Semi standard non polar	33892256
Triphasiol,2TBDMS,isomer #5	CC(C)C(=CC1=C(OCC(O)C(C)(C)O[Si](C)(C)C(C)(C)C)C=CC2=C1OC(=O)C=C2)O[Si](C)(C)C(C)(C)C	3434.0	Semi standard non polar	33892256
Triphasiol,3TBDMS,isomer #1	CC(C)=C(CC1=C(OCC(O[Si](C)(C)C(C)(C)C)C(C)(C)O[Si](C)(C)C(C)(C)C)C=CC2=C1OC(=O)C=C2)O[Si](C)(C)C(C)(C)C	3585.6	Semi standard non polar	33892256
Triphasiol,3TBDMS,isomer #1	CC(C)=C(CC1=C(OCC(O[Si](C)(C)C(C)(C)C)C(C)(C)O[Si](C)(C)C(C)(C)C)C=CC2=C1OC(=O)C=C2)O[Si](C)(C)C(C)(C)C	3560.3	Standard non polar	33892256
Triphasiol,3TBDMS,isomer #2	CC(C)C(=CC1=C(OCC(O[Si](C)(C)C(C)(C)C)C(C)(C)O[Si](C)(C)C(C)(C)C)C=CC2=C1OC(=O)C=C2)O[Si](C)(C)C(C)(C)C	3602.7	Semi standard non polar	33892256
Triphasiol,3TBDMS,isomer #2	CC(C)C(=CC1=C(OCC(O[Si](C)(C)C(C)(C)C)C(C)(C)O[Si](C)(C)C(C)(C)C)C=CC2=C1OC(=O)C=C2)O[Si](C)(C)C(C)(C)C	3475.1	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Triphasiol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-9041000000-10cbf422dcf68a25df6f	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Triphasiol GC-MS (2 TMS) - 70eV, Positive	splash10-00e9-6420900000-e193258f82ec3f30f911	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Triphasiol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Triphasiol 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 - Triphasiol 10V, Positive-QTOF	splash10-000t-2039000000-5be9cc47ad82393576a6	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Triphasiol 20V, Positive-QTOF	splash10-00dr-9022000000-e2f4558c70054bf2f0be	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Triphasiol 40V, Positive-QTOF	splash10-00di-9120000000-bac8d07f2aa164ab8f24	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Triphasiol 10V, Negative-QTOF	splash10-0002-2059000000-4c87f3c1aa6e31134f35	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Triphasiol 20V, Negative-QTOF	splash10-0002-0290000000-23af1359eb9c3ed036cb	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Triphasiol 40V, Negative-QTOF	splash10-0ufs-5290000000-8add4db3bfab55599347	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Triphasiol 10V, Positive-QTOF	splash10-0002-0149000000-aa56b82600d135fe3dc2	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Triphasiol 20V, Positive-QTOF	splash10-002b-3689000000-025bb75c847af1c42a24	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Triphasiol 40V, Positive-QTOF	splash10-002f-8962000000-406688655fb70d42a983	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Triphasiol 10V, Negative-QTOF	splash10-0002-0094000000-2128e372dbd2843ed9c9	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Triphasiol 20V, Negative-QTOF	splash10-0r2a-7690000000-9b9917aef7e9c307614a	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Triphasiol 40V, Negative-QTOF	splash10-0a4u-8920000000-b21c6c84fce11d6b7770	2021-09-24	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

FDB018560

KNApSAcK ID

C00058209

Chemspider ID

138978

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

157953

PDB ID

Not Available

ChEBI ID

175421

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1873921

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 Triphasiol (HMDB0039062)

MOL for HMDB0039062 (Triphasiol)

3D MOL for HMDB0039062 (Triphasiol)

3D SDF for HMDB0039062 (Triphasiol)

3D-SDF for HMDB0039062 (Triphasiol)

PDB for HMDB0039062 (Triphasiol)

3D PDB for HMDB0039062 (Triphasiol)

SMILES for HMDB0039062 (Triphasiol)

INCHI for HMDB0039062 (Triphasiol)

Structure for HMDB0039062 (Triphasiol)

3D Structure for HMDB0039062 (Triphasiol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra