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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 20:35:53 UTC

Update Date

2022-03-07 02:54:34 UTC

HMDB ID

HMDB0035589

Secondary Accession Numbers

HMDB35589

Metabolite Identification

Common Name

Phlorin

Description

Phlorin belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. Phlorin is found, on average, in the highest concentration within a few different foods, such as pummelos (Citrus maxima), grapefruits (Citrus X paradisi), and lemons (Citrus limon) and in a lower concentration in sweet oranges (Citrus sinensis). Phlorin has also been detected, but not quantified in, several different foods, such as citrus, fruit juice, herbs and spices, and mandarin orange (clementine, tangerine). This could make phlorin a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Phlorin.

Structure

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

HMDB0035589
     RDKit          3D
Phlorin
 36 37  0  0  0  0  0  0  0  0999 V2000
   -2.1927   -2.8375   -1.0402 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6383   -1.9290   -0.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5397   -0.5450   -0.7225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2538   -0.2305   -1.0893 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4046    0.0723   -0.0398 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7586    0.6187   -0.5971 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0443    0.2029   -0.5209 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0200    0.9309   -1.1714 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3591    0.5516   -1.1285 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3204    1.2949   -1.7872 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7375   -0.5551   -0.4379 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7851   -1.2974    0.2185 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1691   -2.4338    0.9284 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4500   -0.9093    0.1690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9782    1.1295    0.8837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4333    0.4839    2.0336 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2280    1.6734    0.1798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7432    2.7755    0.8146 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1925    0.4997    0.1548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4312    0.9002   -0.3435 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7855   -3.6200   -1.1124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7259   -2.0849    0.1145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0237   -1.9976    0.8294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1468   -0.5954   -1.6515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1387   -0.8312    0.5309 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7496    1.8283   -1.7372 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7556    2.0439   -1.2604 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7978   -0.8461   -0.4104 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4411   -2.9724    1.4106 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7234   -1.5097    0.6930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2761    1.9431    1.0859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3640    1.0655    2.8288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9894    1.8917   -0.8892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6387    3.5577    0.2105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2853    0.0433    1.1765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7022    1.6877    0.2047 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
  5 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19  3  1  0
 14  7  1  0
  1 21  1  0
  2 22  1  0
  2 23  1  0
  3 24  1  0
  5 25  1  0
  8 26  1  0
 10 27  1  0
 11 28  1  0
 13 29  1  0
 14 30  1  0
 15 31  1  0
 16 32  1  0
 17 33  1  0
 18 34  1  0
 19 35  1  0
 20 36  1  0
M  END


  Mrv0541 05061308342D          

 20 21  0  0  0  0            999 V2000
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    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   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    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
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    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
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  2  0  0  0  0
  5  2  1  0  0  0  0
  6  1  1  0  0  0  0
  6  3  2  0  0  0  0
  7  2  2  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13  4  1  0  0  0  0
 14  5  1  0  0  0  0
 15  6  1  0  0  0  0
 16  9  1  0  0  0  0
 17 10  1  0  0  0  0
 18 11  1  0  0  0  0
 19  7  1  0  0  0  0
 19 12  1  0  0  0  0
 20  8  1  0  0  0  0
 20 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035589

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1OC(OC2=CC(O)=CC(O)=C2)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C12H16O8/c13-4-8-9(16)10(17)11(18)12(20-8)19-7-2-5(14)1-6(15)3-7/h1-3,8-18H,4H2

> <INCHI_KEY>
WXTPOHDTGNYFSB-UHFFFAOYSA-N

> <FORMULA>
C12H16O8

> <MOLECULAR_WEIGHT>
288.2506

> <EXACT_MASS>
288.084517488

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
26.798821603044594

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(3,5-dihydroxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
-1.45

> <JCHEM_LOGP>
-1.205518242333334

> <ALOGPS_LOGS>
-0.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.615106658701166

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.17084211673065

> <JCHEM_PKA_STRONGEST_BASIC>
-2.98109234375863

> <JCHEM_POLAR_SURFACE_AREA>
139.84

> <JCHEM_REFRACTIVITY>
64.1451

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.51e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(3,5-dihydroxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0035589
     RDKit          3D
Phlorin
 36 37  0  0  0  0  0  0  0  0999 V2000
   -2.1927   -2.8375   -1.0402 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6383   -1.9290   -0.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5397   -0.5450   -0.7225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2538   -0.2305   -1.0893 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4046    0.0723   -0.0398 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7586    0.6187   -0.5971 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0443    0.2029   -0.5209 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0200    0.9309   -1.1714 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3591    0.5516   -1.1285 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3204    1.2949   -1.7872 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7375   -0.5551   -0.4379 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7851   -1.2974    0.2185 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1691   -2.4338    0.9284 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4500   -0.9093    0.1690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9782    1.1295    0.8837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4333    0.4839    2.0336 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2280    1.6734    0.1798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7432    2.7755    0.8146 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1925    0.4997    0.1548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4312    0.9002   -0.3435 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7855   -3.6200   -1.1124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7259   -2.0849    0.1145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0237   -1.9976    0.8294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1468   -0.5954   -1.6515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1387   -0.8312    0.5309 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7496    1.8283   -1.7372 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7556    2.0439   -1.2604 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7978   -0.8461   -0.4104 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4411   -2.9724    1.4106 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7234   -1.5097    0.6930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2761    1.9431    1.0859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3640    1.0655    2.8288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9894    1.8917   -0.8892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6387    3.5577    0.2105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2853    0.0433    1.1765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7022    1.6877    0.2047 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
  5 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19  3  1  0
 14  7  1  0
  1 21  1  0
  2 22  1  0
  2 23  1  0
  3 24  1  0
  5 25  1  0
  8 26  1  0
 10 27  1  0
 11 28  1  0
 13 29  1  0
 14 30  1  0
 15 31  1  0
 16 32  1  0
 17 33  1  0
 18 34  1  0
 19 35  1  0
 20 36  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       5.335   6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667   1.540   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  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       4.001   8.470   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
CONECT    1    5    6                                                       
CONECT    2    5    7                                                       
CONECT    3    6    7                                                       
CONECT    4    8   13                                                       
CONECT    5    1    2   14                                                  
CONECT    6    1    3   15                                                  
CONECT    7    2    3   19                                                  
CONECT    8    4    9   20                                                  
CONECT    9    8   10   16                                                  
CONECT   10    9   11   17                                                  
CONECT   11   10   12   18                                                  
CONECT   12   11   19   20                                                  
CONECT   13    4                                                            
CONECT   14    5                                                            
CONECT   15    6                                                            
CONECT   16    9                                                            
CONECT   17   10                                                            
CONECT   18   11                                                            
CONECT   19    7   12                                                       
CONECT   20    8   12                                                       
MASTER        0    0    0    0    0    0    0    0   20    0   42    0
END

COMPND    HMDB0035589
HETATM    1  O1  UNL     1      -2.193  -2.838  -1.040  1.00  0.00           O  
HETATM    2  C1  UNL     1      -2.638  -1.929  -0.089  1.00  0.00           C  
HETATM    3  C2  UNL     1      -2.540  -0.545  -0.722  1.00  0.00           C  
HETATM    4  O2  UNL     1      -1.254  -0.230  -1.089  1.00  0.00           O  
HETATM    5  C3  UNL     1      -0.405   0.072  -0.040  1.00  0.00           C  
HETATM    6  O3  UNL     1       0.759   0.619  -0.597  1.00  0.00           O  
HETATM    7  C4  UNL     1       2.044   0.203  -0.521  1.00  0.00           C  
HETATM    8  C5  UNL     1       3.020   0.931  -1.171  1.00  0.00           C  
HETATM    9  C6  UNL     1       4.359   0.552  -1.129  1.00  0.00           C  
HETATM   10  O4  UNL     1       5.320   1.295  -1.787  1.00  0.00           O  
HETATM   11  C7  UNL     1       4.737  -0.555  -0.438  1.00  0.00           C  
HETATM   12  C8  UNL     1       3.785  -1.297   0.219  1.00  0.00           C  
HETATM   13  O5  UNL     1       4.169  -2.434   0.928  1.00  0.00           O  
HETATM   14  C9  UNL     1       2.450  -0.909   0.169  1.00  0.00           C  
HETATM   15  C10 UNL     1      -0.978   1.129   0.884  1.00  0.00           C  
HETATM   16  O6  UNL     1      -1.433   0.484   2.034  1.00  0.00           O  
HETATM   17  C11 UNL     1      -2.228   1.673   0.180  1.00  0.00           C  
HETATM   18  O7  UNL     1      -2.743   2.775   0.815  1.00  0.00           O  
HETATM   19  C12 UNL     1      -3.193   0.500   0.155  1.00  0.00           C  
HETATM   20  O8  UNL     1      -4.431   0.900  -0.344  1.00  0.00           O  
HETATM   21  H1  UNL     1      -2.786  -3.620  -1.112  1.00  0.00           H  
HETATM   22  H2  UNL     1      -3.726  -2.085   0.115  1.00  0.00           H  
HETATM   23  H3  UNL     1      -2.024  -1.998   0.829  1.00  0.00           H  
HETATM   24  H4  UNL     1      -3.147  -0.595  -1.651  1.00  0.00           H  
HETATM   25  H5  UNL     1      -0.139  -0.831   0.531  1.00  0.00           H  
HETATM   26  H6  UNL     1       2.750   1.828  -1.737  1.00  0.00           H  
HETATM   27  H7  UNL     1       5.756   2.044  -1.260  1.00  0.00           H  
HETATM   28  H8  UNL     1       5.798  -0.846  -0.410  1.00  0.00           H  
HETATM   29  H9  UNL     1       3.441  -2.972   1.411  1.00  0.00           H  
HETATM   30  H10 UNL     1       1.723  -1.510   0.693  1.00  0.00           H  
HETATM   31  H11 UNL     1      -0.276   1.943   1.086  1.00  0.00           H  
HETATM   32  H12 UNL     1      -1.364   1.066   2.829  1.00  0.00           H  
HETATM   33  H13 UNL     1      -1.989   1.892  -0.889  1.00  0.00           H  
HETATM   34  H14 UNL     1      -2.639   3.558   0.210  1.00  0.00           H  
HETATM   35  H15 UNL     1      -3.285   0.043   1.176  1.00  0.00           H  
HETATM   36  H16 UNL     1      -4.702   1.688   0.205  1.00  0.00           H  
CONECT    1    2   21
CONECT    2    3   22   23
CONECT    3    4   19   24
CONECT    4    5
CONECT    5    6   15   25
CONECT    6    7
CONECT    7    8    8   14
CONECT    8    9   26
CONECT    9   10   11   11
CONECT   10   27
CONECT   11   12   28
CONECT   12   13   14   14
CONECT   13   29
CONECT   14   30
CONECT   15   16   17   31
CONECT   16   32
CONECT   17   18   19   33
CONECT   18   34
CONECT   19   20   35
CONECT   20   36
END

HMDB0035589
     RDKit          3D
Phlorin
 36 37  0  0  0  0  0  0  0  0999 V2000
   -2.1927   -2.8375   -1.0402 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6383   -1.9290   -0.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5397   -0.5450   -0.7225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2538   -0.2305   -1.0893 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4046    0.0723   -0.0398 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7586    0.6187   -0.5971 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0443    0.2029   -0.5209 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0200    0.9309   -1.1714 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3591    0.5516   -1.1285 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3204    1.2949   -1.7872 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7375   -0.5551   -0.4379 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7851   -1.2974    0.2185 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1691   -2.4338    0.9284 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4500   -0.9093    0.1690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9782    1.1295    0.8837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4333    0.4839    2.0336 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2280    1.6734    0.1798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7432    2.7755    0.8146 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1925    0.4997    0.1548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4312    0.9002   -0.3435 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7855   -3.6200   -1.1124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7259   -2.0849    0.1145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0237   -1.9976    0.8294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1468   -0.5954   -1.6515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1387   -0.8312    0.5309 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7496    1.8283   -1.7372 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7556    2.0439   -1.2604 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7978   -0.8461   -0.4104 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4411   -2.9724    1.4106 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7234   -1.5097    0.6930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2761    1.9431    1.0859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3640    1.0655    2.8288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9894    1.8917   -0.8892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6387    3.5577    0.2105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2853    0.0433    1.1765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7022    1.6877    0.2047 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
  5 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19  3  1  0
 14  7  1  0
  1 21  1  0
  2 22  1  0
  2 23  1  0
  3 24  1  0
  5 25  1  0
  8 26  1  0
 10 27  1  0
 11 28  1  0
 13 29  1  0
 14 30  1  0
 15 31  1  0
 16 32  1  0
 17 33  1  0
 18 34  1  0
 19 35  1  0
 20 36  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₂H₁₆O₈

Average Molecular Weight

288.2506

Monoisotopic Molecular Weight

288.084517488

IUPAC Name

2-(3,5-dihydroxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

2-(3,5-dihydroxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol

CAS Registry Number

28217-60-9

SMILES

OCC1OC(OC2=CC(O)=CC(O)=C2)C(O)C(O)C1O

InChI Identifier

InChI=1S/C12H16O8/c13-4-8-9(16)10(17)11(18)12(20-8)19-7-2-5(14)1-6(15)3-7/h1-3,8-18H,4H2

InChI Key

WXTPOHDTGNYFSB-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Phenolic glycosides

Alternative Parents

Substituents

Phenolic glycoside
Hexose monosaccharide
O-glycosyl compound
Phenoxy compound
Resorcinol
Phenol ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Monosaccharide
Benzenoid
Oxane
Secondary alcohol
Acetal
Oxacycle
Organoheterocyclic compound
Polyol
Alcohol
Primary alcohol
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0035589)
Cytoplasm (HMDB: HMDB0035589)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0035589)

Source

Exogenous

Food

Food (HMDB: HMDB0035589)

Beverage

Other beverage

Fruit juice (FooDB: FOOD00763)

Fruit

Citrus

Grapefruit (FooDB: FOOD00256)
Lemon (FooDB: FOOD00054)
Sweet orange (FooDB: FOOD00057)
Mandarin orange (Clementine, Tangerine) (FooDB: FOOD00056)
Pummelo (FooDB: FOOD00055)
Citrus (FooDB: FOOD00859)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Endogenous

Plant

Plant (HMDB: HMDB0035589)

Not Available

Nutrient (HMDB: HMDB0035589)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	231 - 233 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	959200 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	35.1 g/L	ALOGPS
logP	-1.4	ALOGPS
logP	-1.2	ChemAxon
logS	-0.91	ALOGPS
pKa (Strongest Acidic)	9.17	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	139.84 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	64.15 m³·mol⁻¹	ChemAxon
Polarizability	26.8 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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]+	165.978	31661259
DarkChem	[M-H]-	164.908	31661259
DeepCCS	[M+H]+	161.358	30932474
DeepCCS	[M-H]-	159.0	30932474
DeepCCS	[M-2H]-	191.885	30932474
DeepCCS	[M+Na]+	167.451	30932474
AllCCS	[M+H]+	166.7	32859911
AllCCS	[M+H-H2O]+	163.2	32859911
AllCCS	[M+NH4]+	169.9	32859911
AllCCS	[M+Na]+	170.8	32859911
AllCCS	[M-H]-	161.9	32859911
AllCCS	[M+Na-2H]-	161.8	32859911
AllCCS	[M+HCOO]-	161.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Phlorin	OCC1OC(OC2=CC(O)=CC(O)=C2)C(O)C(O)C1O	5148.3	Standard polar	33892256
Phlorin	OCC1OC(OC2=CC(O)=CC(O)=C2)C(O)C(O)C1O	3106.2	Standard non polar	33892256
Phlorin	OCC1OC(OC2=CC(O)=CC(O)=C2)C(O)C(O)C1O	2896.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Phlorin,1TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC(O)=CC(O)=C2)C(O)C(O)C1O	2844.8	Semi standard non polar	33892256
Phlorin,1TMS,isomer #2	C[Si](C)(C)OC1=CC(O)=CC(OC2OC(CO)C(O)C(O)C2O)=C1	2884.6	Semi standard non polar	33892256
Phlorin,1TMS,isomer #3	C[Si](C)(C)OC1C(OC2=CC(O)=CC(O)=C2)OC(CO)C(O)C1O	2869.0	Semi standard non polar	33892256
Phlorin,1TMS,isomer #4	C[Si](C)(C)OC1C(O)C(CO)OC(OC2=CC(O)=CC(O)=C2)C1O	2868.2	Semi standard non polar	33892256
Phlorin,1TMS,isomer #5	C[Si](C)(C)OC1C(CO)OC(OC2=CC(O)=CC(O)=C2)C(O)C1O	2866.9	Semi standard non polar	33892256
Phlorin,2TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC(O)=CC(O[Si](C)(C)C)=C2)C(O)C(O)C1O	2831.1	Semi standard non polar	33892256
Phlorin,2TMS,isomer #10	C[Si](C)(C)OC1C(OC2=CC(O)=CC(O)=C2)OC(CO)C(O)C1O[Si](C)(C)C	2861.9	Semi standard non polar	33892256
Phlorin,2TMS,isomer #11	C[Si](C)(C)OC1C(CO)OC(OC2=CC(O)=CC(O)=C2)C(O)C1O[Si](C)(C)C	2832.7	Semi standard non polar	33892256
Phlorin,2TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2=CC(O)=CC(O)=C2)C(O[Si](C)(C)C)C(O)C1O	2854.8	Semi standard non polar	33892256
Phlorin,2TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2=CC(O)=CC(O)=C2)C(O)C(O[Si](C)(C)C)C1O	2849.8	Semi standard non polar	33892256
Phlorin,2TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2=CC(O)=CC(O)=C2)C(O)C(O)C1O[Si](C)(C)C	2843.9	Semi standard non polar	33892256
Phlorin,2TMS,isomer #5	C[Si](C)(C)OC1=CC(OC2OC(CO)C(O)C(O)C2O)=CC(O[Si](C)(C)C)=C1	2804.0	Semi standard non polar	33892256
Phlorin,2TMS,isomer #6	C[Si](C)(C)OC1=CC(O)=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=C1	2794.1	Semi standard non polar	33892256
Phlorin,2TMS,isomer #7	C[Si](C)(C)OC1=CC(O)=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=C1	2794.0	Semi standard non polar	33892256
Phlorin,2TMS,isomer #8	C[Si](C)(C)OC1=CC(O)=CC(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=C1	2810.5	Semi standard non polar	33892256
Phlorin,2TMS,isomer #9	C[Si](C)(C)OC1C(CO)OC(OC2=CC(O)=CC(O)=C2)C(O[Si](C)(C)C)C1O	2837.3	Semi standard non polar	33892256
Phlorin,3TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C2)C(O)C(O)C1O	2717.3	Semi standard non polar	33892256
Phlorin,3TMS,isomer #10	C[Si](C)(C)OC1=CC(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1	2709.3	Semi standard non polar	33892256
Phlorin,3TMS,isomer #11	C[Si](C)(C)OC1=CC(O)=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=C1	2734.0	Semi standard non polar	33892256
Phlorin,3TMS,isomer #12	C[Si](C)(C)OC1=CC(O)=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C1	2750.5	Semi standard non polar	33892256
Phlorin,3TMS,isomer #13	C[Si](C)(C)OC1=CC(O)=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1	2764.2	Semi standard non polar	33892256
Phlorin,3TMS,isomer #14	C[Si](C)(C)OC1C(CO)OC(OC2=CC(O)=CC(O)=C2)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2823.2	Semi standard non polar	33892256
Phlorin,3TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2=CC(O)=CC(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C(O)C1O	2762.6	Semi standard non polar	33892256
Phlorin,3TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2=CC(O)=CC(O[Si](C)(C)C)=C2)C(O)C(O[Si](C)(C)C)C1O	2743.7	Semi standard non polar	33892256
Phlorin,3TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2=CC(O)=CC(O[Si](C)(C)C)=C2)C(O)C(O)C1O[Si](C)(C)C	2755.2	Semi standard non polar	33892256
Phlorin,3TMS,isomer #5	C[Si](C)(C)OCC1OC(OC2=CC(O)=CC(O)=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2825.8	Semi standard non polar	33892256
Phlorin,3TMS,isomer #6	C[Si](C)(C)OCC1OC(OC2=CC(O)=CC(O)=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2853.1	Semi standard non polar	33892256
Phlorin,3TMS,isomer #7	C[Si](C)(C)OCC1OC(OC2=CC(O)=CC(O)=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2814.4	Semi standard non polar	33892256
Phlorin,3TMS,isomer #8	C[Si](C)(C)OC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=CC(O[Si](C)(C)C)=C1	2709.8	Semi standard non polar	33892256
Phlorin,3TMS,isomer #9	C[Si](C)(C)OC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=CC(O[Si](C)(C)C)=C1	2720.1	Semi standard non polar	33892256
Phlorin,4TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C(O)C1O	2701.7	Semi standard non polar	33892256
Phlorin,4TMS,isomer #10	C[Si](C)(C)OC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1	2693.6	Semi standard non polar	33892256
Phlorin,4TMS,isomer #11	C[Si](C)(C)OC1=CC(O)=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1	2733.1	Semi standard non polar	33892256
Phlorin,4TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C2)C(O)C(O[Si](C)(C)C)C1O	2682.3	Semi standard non polar	33892256
Phlorin,4TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C2)C(O)C(O)C1O[Si](C)(C)C	2702.7	Semi standard non polar	33892256
Phlorin,4TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2=CC(O)=CC(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2735.0	Semi standard non polar	33892256
Phlorin,4TMS,isomer #5	C[Si](C)(C)OCC1OC(OC2=CC(O)=CC(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2767.8	Semi standard non polar	33892256
Phlorin,4TMS,isomer #6	C[Si](C)(C)OCC1OC(OC2=CC(O)=CC(O[Si](C)(C)C)=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2725.1	Semi standard non polar	33892256
Phlorin,4TMS,isomer #7	C[Si](C)(C)OCC1OC(OC2=CC(O)=CC(O)=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2842.3	Semi standard non polar	33892256
Phlorin,4TMS,isomer #8	C[Si](C)(C)OC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC(O[Si](C)(C)C)=C1	2685.9	Semi standard non polar	33892256
Phlorin,4TMS,isomer #9	C[Si](C)(C)OC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1	2706.6	Semi standard non polar	33892256
Phlorin,5TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2713.3	Semi standard non polar	33892256
Phlorin,5TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2724.9	Semi standard non polar	33892256
Phlorin,5TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2716.5	Semi standard non polar	33892256
Phlorin,5TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2=CC(O)=CC(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2779.6	Semi standard non polar	33892256
Phlorin,5TMS,isomer #5	C[Si](C)(C)OC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1	2694.8	Semi standard non polar	33892256
Phlorin,6TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2755.1	Semi standard non polar	33892256
Phlorin,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=CC(O)=C2)C(O)C(O)C1O	3104.7	Semi standard non polar	33892256
Phlorin,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC(OC2OC(CO)C(O)C(O)C2O)=C1	3095.2	Semi standard non polar	33892256
Phlorin,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1C(OC2=CC(O)=CC(O)=C2)OC(CO)C(O)C1O	3122.1	Semi standard non polar	33892256
Phlorin,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC(OC2=CC(O)=CC(O)=C2)C1O	3123.2	Semi standard non polar	33892256
Phlorin,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC(O)=CC(O)=C2)C(O)C1O	3121.4	Semi standard non polar	33892256
Phlorin,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C2)C(O)C(O)C1O	3232.4	Semi standard non polar	33892256
Phlorin,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1C(OC2=CC(O)=CC(O)=C2)OC(CO)C(O)C1O[Si](C)(C)C(C)(C)C	3296.5	Semi standard non polar	33892256
Phlorin,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC(O)=CC(O)=C2)C(O)C1O[Si](C)(C)C(C)(C)C	3272.2	Semi standard non polar	33892256
Phlorin,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=CC(O)=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3298.3	Semi standard non polar	33892256
Phlorin,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=CC(O)=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3287.6	Semi standard non polar	33892256
Phlorin,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=CC(O)=C2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3286.1	Semi standard non polar	33892256
Phlorin,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC(OC2OC(CO)C(O)C(O)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1	3264.9	Semi standard non polar	33892256
Phlorin,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=C1	3236.4	Semi standard non polar	33892256
Phlorin,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=C1	3230.8	Semi standard non polar	33892256
Phlorin,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=C1	3244.8	Semi standard non polar	33892256
Phlorin,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC(O)=CC(O)=C2)C(O[Si](C)(C)C(C)(C)C)C1O	3281.9	Semi standard non polar	33892256
Phlorin,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C2)C(O)C(O)C1O	3405.9	Semi standard non polar	33892256
Phlorin,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1	3425.4	Semi standard non polar	33892256
Phlorin,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=C1	3358.0	Semi standard non polar	33892256
Phlorin,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=C1	3363.2	Semi standard non polar	33892256
Phlorin,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=C1	3375.4	Semi standard non polar	33892256
Phlorin,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC(O)=CC(O)=C2)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3374.9	Semi standard non polar	33892256
Phlorin,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3370.9	Semi standard non polar	33892256
Phlorin,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3364.4	Semi standard non polar	33892256
Phlorin,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3370.6	Semi standard non polar	33892256
Phlorin,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=CC(O)=C2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3386.9	Semi standard non polar	33892256
Phlorin,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=CC(O)=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3420.4	Semi standard non polar	33892256
Phlorin,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=CC(O)=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3377.8	Semi standard non polar	33892256
Phlorin,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1	3448.3	Semi standard non polar	33892256
Phlorin,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1	3445.8	Semi standard non polar	33892256
Phlorin,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3585.2	Semi standard non polar	33892256
Phlorin,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1	3620.9	Semi standard non polar	33892256
Phlorin,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=C1	3517.0	Semi standard non polar	33892256
Phlorin,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3602.3	Semi standard non polar	33892256
Phlorin,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3599.2	Semi standard non polar	33892256
Phlorin,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3540.9	Semi standard non polar	33892256
Phlorin,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3574.4	Semi standard non polar	33892256
Phlorin,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3549.3	Semi standard non polar	33892256
Phlorin,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=CC(O)=C2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3559.1	Semi standard non polar	33892256
Phlorin,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1	3608.2	Semi standard non polar	33892256
Phlorin,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1	3611.7	Semi standard non polar	33892256
Phlorin,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3780.3	Semi standard non polar	33892256
Phlorin,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3818.3	Semi standard non polar	33892256
Phlorin,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3786.3	Semi standard non polar	33892256
Phlorin,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3738.9	Semi standard non polar	33892256
Phlorin,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1	3756.7	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 - Phlorin GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-5960000000-2fc39accfe03e3f7e07f	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phlorin GC-MS (5 TMS) - 70eV, Positive	splash10-001i-2353029000-62154e8f4f99ba833365	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phlorin 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 - Phlorin 10V, Positive-QTOF	splash10-004r-0970000000-321b278f6ec7bf418f7a	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phlorin 20V, Positive-QTOF	splash10-004i-0900000000-30028b053fac2258c572	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phlorin 40V, Positive-QTOF	splash10-0a6r-2900000000-73c5fab112e014de3bea	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phlorin 10V, Negative-QTOF	splash10-002r-0790000000-8676b02cf0e2c76800af	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phlorin 20V, Negative-QTOF	splash10-004i-1920000000-d8b85840e770ea3da752	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phlorin 40V, Negative-QTOF	splash10-004i-3900000000-c4d48fe3bd94ebd82d67	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phlorin 10V, Negative-QTOF	splash10-004i-0920000000-84a07f9d1d5f097b22d6	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phlorin 20V, Negative-QTOF	splash10-004i-4900000000-828b03166e19a6f94af2	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phlorin 40V, Negative-QTOF	splash10-002f-9300000000-455d8e7c1edd374eb472	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phlorin 10V, Positive-QTOF	splash10-002r-0690000000-588f1cc5b4fc3ee2a2a8	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phlorin 20V, Positive-QTOF	splash10-004i-1920000000-c364cc5c117e5a14df0e	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phlorin 40V, Positive-QTOF	splash10-056r-8920000000-084e57835bd0a095aa7e	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	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

FDB014281

KNApSAcK ID

C00057322

Chemspider ID

13942039

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

12314169

PDB ID

Not Available

ChEBI ID

52560

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1850481

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 Phlorin (HMDB0035589)

MOL for HMDB0035589 (Phlorin)

3D MOL for HMDB0035589 (Phlorin)

3D SDF for HMDB0035589 (Phlorin)

3D-SDF for HMDB0035589 (Phlorin)

PDB for HMDB0035589 (Phlorin)

3D PDB for HMDB0035589 (Phlorin)

SMILES for HMDB0035589 (Phlorin)

INCHI for HMDB0035589 (Phlorin)

Structure for HMDB0035589 (Phlorin)

3D Structure for HMDB0035589 (Phlorin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra