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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 22:36:11 UTC

Update Date

2021-09-26 22:54:04 UTC

HMDB ID

HMDB0245540

Secondary Accession Numbers

None

Metabolite Identification

Common Name

2'-Phosphophloretin

Description

2'-Phosphophloretin belongs to the class of organic compounds known as 2'-hydroxy-dihydrochalcones. These are organic compounds containing dihydrochalcone skeleton that carries a hydroxyl group at the 2'-position. Based on a literature review a small amount of articles have been published on 2'-Phosphophloretin. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2'-phosphophloretin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2'-Phosphophloretin is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

HMDB0245540
     RDKit          3D
2'-Phosphophloretin
 39 40  0  0  0  0  0  0  0  0999 V2000
   -0.7999    2.1053    0.4514 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5237    0.8574    0.4705 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8122    0.4987    0.9599 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7809    0.4509   -0.2010 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1479    0.0986    0.1873 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1244    1.0028    0.5512 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3864    0.6005    0.9036 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7332   -0.7495    0.9074 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9978   -1.1872    1.2580 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7759   -1.6509    0.5496 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5030   -1.2339    0.1950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5633   -0.0505    0.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4077   -1.4160   -0.0374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2266   -2.0186    0.3584 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4265   -2.2332   -0.4793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6450   -1.7565   -0.8996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6725   -2.5746   -1.3448 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7965   -0.3839   -0.8541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7977    0.4538   -0.4180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9798    1.8283   -0.3839 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4880    2.4461   -0.9030 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.6668    2.1959   -2.3793 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4772    4.1296   -0.6004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7717    1.7994   -0.0430 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8798   -0.4513    1.4957 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1241    1.2937    1.6915 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7786    1.4614   -0.6874 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4283   -0.2694   -0.9549 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8202    2.0535    0.5379 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1364    1.3183    1.1849 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6840   -1.2692    0.5115 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0182   -2.6990    0.5444 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8005   -2.0148   -0.0765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0901   -3.0034    0.3360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -3.3282   -0.5122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3654   -2.9397   -0.6741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7498    0.0258   -1.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1721    4.2704    0.3348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0152    2.3393    0.7552 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
  2 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 21 24  1  0
 11  5  1  0
 19 12  1  0
  3 25  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  6 29  1  0
  7 30  1  0
  9 31  1  0
 10 32  1  0
 11 33  1  0
 14 34  1  0
 15 35  1  0
 17 36  1  0
 18 37  1  0
 23 38  1  0
 24 39  1  0
M  END


  Mrv1652309112100362D          

 24 25  0  0  0  0            999 V2000
   -0.7145   -2.8875    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
   -1.4289   -4.1250    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
   -2.1434   -2.8875    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
   -1.4289   -1.6500    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
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   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
   -2.1434    2.0625    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9684    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3184    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 14 22  1  0  0  0  0
 12 23  1  0  0  0  0
  3 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0245540

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1=CC=C(CCC(=O)C2=C(O)C=C(O)C=C2OP(O)(O)=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H15O8P/c16-10-4-1-9(2-5-10)3-6-12(18)15-13(19)7-11(17)8-14(15)23-24(20,21)22/h1-2,4-5,7-8,16-17,19H,3,6H2,(H2,20,21,22)

> <INCHI_KEY>
PHNOWZISRACWQS-UHFFFAOYSA-N

> <FORMULA>
C15H15O8P

> <MOLECULAR_WEIGHT>
354.251

> <EXACT_MASS>
354.050454441

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
32.28513596487975

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{3,5-dihydroxy-2-[3-(4-hydroxyphenyl)propanoyl]phenoxy}phosphonic acid

> <ALOGPS_LOGP>
1.80

> <JCHEM_LOGP>
2.5916753869999996

> <ALOGPS_LOGS>
-3.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.64604617150026

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7377340907344494

> <JCHEM_PKA_STRONGEST_BASIC>
-4.967156644089013

> <JCHEM_POLAR_SURFACE_AREA>
144.52

> <JCHEM_REFRACTIVITY>
84.58019999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.29e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,5-dihydroxy-2-[3-(4-hydroxyphenyl)propanoyl]phenoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0245540
     RDKit          3D
2'-Phosphophloretin
 39 40  0  0  0  0  0  0  0  0999 V2000
   -0.7999    2.1053    0.4514 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5237    0.8574    0.4705 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8122    0.4987    0.9599 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7809    0.4509   -0.2010 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1479    0.0986    0.1873 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1244    1.0028    0.5512 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3864    0.6005    0.9036 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7332   -0.7495    0.9074 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9978   -1.1872    1.2580 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7759   -1.6509    0.5496 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5030   -1.2339    0.1950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5633   -0.0505    0.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4077   -1.4160   -0.0374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2266   -2.0186    0.3584 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4265   -2.2332   -0.4793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6450   -1.7565   -0.8996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6725   -2.5746   -1.3448 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7965   -0.3839   -0.8541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7977    0.4538   -0.4180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9798    1.8283   -0.3839 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4880    2.4461   -0.9030 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.6668    2.1959   -2.3793 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4772    4.1296   -0.6004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7717    1.7994   -0.0430 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8798   -0.4513    1.4957 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1241    1.2937    1.6915 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7786    1.4614   -0.6874 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4283   -0.2694   -0.9549 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8202    2.0535    0.5379 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1364    1.3183    1.1849 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6840   -1.2692    0.5115 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0182   -2.6990    0.5444 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8005   -2.0148   -0.0765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0901   -3.0034    0.3360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -3.3282   -0.5122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3654   -2.9397   -0.6741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7498    0.0258   -1.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1721    4.2704    0.3348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0152    2.3393    0.7552 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
  2 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 21 24  1  0
 11  5  1  0
 19 12  1  0
  3 25  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  6 29  1  0
  7 30  1  0
  9 31  1  0
 10 32  1  0
 11 33  1  0
 14 34  1  0
 15 35  1  0
 17 36  1  0
 18 37  1  0
 23 38  1  0
 24 39  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.667  -3.080   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      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -2.667  -0.000   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -5.335  -0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -8.002  -0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -8.002   1.540   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -4.001   2.310   0.000  0.00  0.00           O+0
HETATM   18  P   UNK     0      -4.001   3.850   0.000  0.00  0.00           P+0
HETATM   19  O   UNK     0      -4.001   5.390   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -5.541   3.850   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -2.461   3.850   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -9.336   2.310   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -2.667  -9.240   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   24                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   16                                                  
CONECT   12   11   13   23                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   22                                                  
CONECT   15   14   16                                                       
CONECT   16   15   11   17                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   20   21                                             
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   18                                                            
CONECT   22   14                                                            
CONECT   23   12                                                            
CONECT   24    3                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   50    0
END

COMPND    HMDB0245540
HETATM    1  O1  UNL     1      -0.800   2.105   0.451  1.00  0.00           O  
HETATM    2  C1  UNL     1      -0.524   0.857   0.470  1.00  0.00           C  
HETATM    3  C2  UNL     1       0.812   0.499   0.960  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.781   0.451  -0.201  1.00  0.00           C  
HETATM    5  C4  UNL     1       3.148   0.099   0.187  1.00  0.00           C  
HETATM    6  C5  UNL     1       4.124   1.003   0.551  1.00  0.00           C  
HETATM    7  C6  UNL     1       5.386   0.601   0.904  1.00  0.00           C  
HETATM    8  C7  UNL     1       5.733  -0.749   0.907  1.00  0.00           C  
HETATM    9  O2  UNL     1       6.998  -1.187   1.258  1.00  0.00           O  
HETATM   10  C8  UNL     1       4.776  -1.651   0.550  1.00  0.00           C  
HETATM   11  C9  UNL     1       3.503  -1.234   0.195  1.00  0.00           C  
HETATM   12  C10 UNL     1      -1.563  -0.051   0.006  1.00  0.00           C  
HETATM   13  C11 UNL     1      -1.408  -1.416  -0.037  1.00  0.00           C  
HETATM   14  O3  UNL     1      -0.227  -2.019   0.358  1.00  0.00           O  
HETATM   15  C12 UNL     1      -2.427  -2.233  -0.479  1.00  0.00           C  
HETATM   16  C13 UNL     1      -3.645  -1.756  -0.900  1.00  0.00           C  
HETATM   17  O4  UNL     1      -4.672  -2.575  -1.345  1.00  0.00           O  
HETATM   18  C14 UNL     1      -3.797  -0.384  -0.854  1.00  0.00           C  
HETATM   19  C15 UNL     1      -2.798   0.454  -0.418  1.00  0.00           C  
HETATM   20  O5  UNL     1      -2.980   1.828  -0.384  1.00  0.00           O  
HETATM   21  P1  UNL     1      -4.488   2.446  -0.903  1.00  0.00           P  
HETATM   22  O6  UNL     1      -4.667   2.196  -2.379  1.00  0.00           O  
HETATM   23  O7  UNL     1      -4.477   4.130  -0.600  1.00  0.00           O  
HETATM   24  O8  UNL     1      -5.772   1.799  -0.043  1.00  0.00           O  
HETATM   25  H1  UNL     1       0.880  -0.451   1.496  1.00  0.00           H  
HETATM   26  H2  UNL     1       1.124   1.294   1.692  1.00  0.00           H  
HETATM   27  H3  UNL     1       1.779   1.461  -0.687  1.00  0.00           H  
HETATM   28  H4  UNL     1       1.428  -0.269  -0.955  1.00  0.00           H  
HETATM   29  H5  UNL     1       3.820   2.054   0.538  1.00  0.00           H  
HETATM   30  H6  UNL     1       6.136   1.318   1.185  1.00  0.00           H  
HETATM   31  H7  UNL     1       7.684  -1.269   0.512  1.00  0.00           H  
HETATM   32  H8  UNL     1       5.018  -2.699   0.544  1.00  0.00           H  
HETATM   33  H9  UNL     1       2.801  -2.015  -0.077  1.00  0.00           H  
HETATM   34  H10 UNL     1      -0.090  -3.003   0.336  1.00  0.00           H  
HETATM   35  H11 UNL     1      -2.296  -3.328  -0.512  1.00  0.00           H  
HETATM   36  H12 UNL     1      -5.365  -2.940  -0.674  1.00  0.00           H  
HETATM   37  H13 UNL     1      -4.750   0.026  -1.180  1.00  0.00           H  
HETATM   38  H14 UNL     1      -4.172   4.270   0.335  1.00  0.00           H  
HETATM   39  H15 UNL     1      -6.015   2.339   0.755  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   12
CONECT    3    4   25   26
CONECT    4    5   27   28
CONECT    5    6    6   11
CONECT    6    7   29
CONECT    7    8    8   30
CONECT    8    9   10
CONECT    9   31
CONECT   10   11   11   32
CONECT   11   33
CONECT   12   13   13   19
CONECT   13   14   15
CONECT   14   34
CONECT   15   16   16   35
CONECT   16   17   18
CONECT   17   36
CONECT   18   19   19   37
CONECT   19   20
CONECT   20   21
CONECT   21   22   22   23   24
CONECT   23   38
CONECT   24   39
END

HMDB0245540
     RDKit          3D
2'-Phosphophloretin
 39 40  0  0  0  0  0  0  0  0999 V2000
   -0.7999    2.1053    0.4514 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5237    0.8574    0.4705 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8122    0.4987    0.9599 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7809    0.4509   -0.2010 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1479    0.0986    0.1873 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1244    1.0028    0.5512 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3864    0.6005    0.9036 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7332   -0.7495    0.9074 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9978   -1.1872    1.2580 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7759   -1.6509    0.5496 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5030   -1.2339    0.1950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5633   -0.0505    0.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4077   -1.4160   -0.0374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2266   -2.0186    0.3584 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4265   -2.2332   -0.4793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6450   -1.7565   -0.8996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6725   -2.5746   -1.3448 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7965   -0.3839   -0.8541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7977    0.4538   -0.4180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9798    1.8283   -0.3839 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4880    2.4461   -0.9030 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.6668    2.1959   -2.3793 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4772    4.1296   -0.6004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7717    1.7994   -0.0430 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8798   -0.4513    1.4957 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1241    1.2937    1.6915 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7786    1.4614   -0.6874 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4283   -0.2694   -0.9549 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8202    2.0535    0.5379 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1364    1.3183    1.1849 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6840   -1.2692    0.5115 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0182   -2.6990    0.5444 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8005   -2.0148   -0.0765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0901   -3.0034    0.3360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -3.3282   -0.5122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3654   -2.9397   -0.6741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7498    0.0258   -1.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1721    4.2704    0.3348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0152    2.3393    0.7552 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
  2 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 21 24  1  0
 11  5  1  0
 19 12  1  0
  3 25  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  6 29  1  0
  7 30  1  0
  9 31  1  0
 10 32  1  0
 11 33  1  0
 14 34  1  0
 15 35  1  0
 17 36  1  0
 18 37  1  0
 23 38  1  0
 24 39  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₅H₁₅O₈P

Average Molecular Weight

354.251

Monoisotopic Molecular Weight

354.050454441

IUPAC Name

{3,5-dihydroxy-2-[3-(4-hydroxyphenyl)propanoyl]phenoxy}phosphonic acid

Traditional Name

3,5-dihydroxy-2-[3-(4-hydroxyphenyl)propanoyl]phenoxyphosphonic acid

CAS Registry Number

Not Available

SMILES

OC1=CC=C(CCC(=O)C2=C(O)C=C(O)C=C2OP(O)(O)=O)C=C1

InChI Identifier

InChI=1S/C15H15O8P/c16-10-4-1-9(2-5-10)3-6-12(18)15-13(19)7-11(17)8-14(15)23-24(20,21)22/h1-2,4-5,7-8,16-17,19H,3,6H2,(H2,20,21,22)

InChI Key

PHNOWZISRACWQS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2'-hydroxy-dihydrochalcones. These are organic compounds containing dihydrochalcone skeleton that carries a hydroxyl group at the 2'-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Linear 1,3-diarylpropanoids

Sub Class

Chalcones and dihydrochalcones

Direct Parent

2'-Hydroxy-dihydrochalcones

Alternative Parents

Substituents

2'-hydroxy-dihydrochalcone
Cinnamylphenol
Alkyl-phenylketone
Phenyl phosphate
Butyrophenone
Aryl phosphomonoester
Aryl phosphate
Phenylketone
Resorcinol
Phenoxy compound
Aryl ketone
Aryl alkyl ketone
Benzoyl
Phenol
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Benzenoid
Organic phosphoric acid derivative
Monocyclic benzene moiety
Phosphoric acid ester
Vinylogous acid
Ketone
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	1.8	ALOGPS
logP	2.59	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	1.74	ChemAxon
pKa (Strongest Basic)	-5	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	144.52 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	84.58 m³·mol⁻¹	ChemAxon
Polarizability	32.29 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]+	176.374	30932474
DeepCCS	[M-H]-	173.347	30932474
DeepCCS	[M-2H]-	208.822	30932474
DeepCCS	[M+Na]+	185.113	30932474
AllCCS	[M+H]+	178.1	32859911
AllCCS	[M+H-H2O]+	175.3	32859911
AllCCS	[M+NH4]+	180.7	32859911
AllCCS	[M+Na]+	181.5	32859911
AllCCS	[M-H]-	172.9	32859911
AllCCS	[M+Na-2H]-	172.6	32859911
AllCCS	[M+HCOO]-	172.4	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	10.1023 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	5.23 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1124.5 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	199.8 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	110.4 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	146.4 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	109.0 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	411.1 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	377.5 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	564.2 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	668.9 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	352.2 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	903.9 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	230.8 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	236.9 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	525.3 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	259.0 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	364.5 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2'-Phosphophloretin	OC1=CC=C(CCC(=O)C2=C(O)C=C(O)C=C2OP(O)(O)=O)C=C1	4811.7	Standard polar	33892256
2'-Phosphophloretin	OC1=CC=C(CCC(=O)C2=C(O)C=C(O)C=C2OP(O)(O)=O)C=C1	2868.4	Standard non polar	33892256
2'-Phosphophloretin	OC1=CC=C(CCC(=O)C2=C(O)C=C(O)C=C2OP(O)(O)=O)C=C1	3434.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2'-Phosphophloretin,4TMS,isomer #1	C[Si](C)(C)OC1=CC=C(CCC(=O)C2=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C2OP(=O)(O)O[Si](C)(C)C)C=C1	3037.6	Semi standard non polar	33892256
2'-Phosphophloretin,4TMS,isomer #1	C[Si](C)(C)OC1=CC=C(CCC(=O)C2=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C2OP(=O)(O)O[Si](C)(C)C)C=C1	2956.6	Standard non polar	33892256
2'-Phosphophloretin,4TMS,isomer #1	C[Si](C)(C)OC1=CC=C(CCC(=O)C2=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C2OP(=O)(O)O[Si](C)(C)C)C=C1	3389.8	Standard polar	33892256
2'-Phosphophloretin,4TMS,isomer #2	C[Si](C)(C)OC1=CC=C(CCC(=O)C2=C(O[Si](C)(C)C)C=C(O)C=C2OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C=C1	3065.8	Semi standard non polar	33892256
2'-Phosphophloretin,4TMS,isomer #2	C[Si](C)(C)OC1=CC=C(CCC(=O)C2=C(O[Si](C)(C)C)C=C(O)C=C2OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C=C1	3028.8	Standard non polar	33892256
2'-Phosphophloretin,4TMS,isomer #2	C[Si](C)(C)OC1=CC=C(CCC(=O)C2=C(O[Si](C)(C)C)C=C(O)C=C2OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C=C1	3342.2	Standard polar	33892256
2'-Phosphophloretin,4TMS,isomer #3	C[Si](C)(C)OC1=CC=C(CCC(=O)C2=C(O)C=C(O[Si](C)(C)C)C=C2OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C=C1	2996.9	Semi standard non polar	33892256
2'-Phosphophloretin,4TMS,isomer #3	C[Si](C)(C)OC1=CC=C(CCC(=O)C2=C(O)C=C(O[Si](C)(C)C)C=C2OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C=C1	3019.9	Standard non polar	33892256
2'-Phosphophloretin,4TMS,isomer #3	C[Si](C)(C)OC1=CC=C(CCC(=O)C2=C(O)C=C(O[Si](C)(C)C)C=C2OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C=C1	3330.3	Standard polar	33892256
2'-Phosphophloretin,4TMS,isomer #4	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C(C(=O)CCC2=CC=C(O)C=C2)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)=C1	3078.2	Semi standard non polar	33892256
2'-Phosphophloretin,4TMS,isomer #4	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C(C(=O)CCC2=CC=C(O)C=C2)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)=C1	3034.5	Standard non polar	33892256
2'-Phosphophloretin,4TMS,isomer #4	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C(C(=O)CCC2=CC=C(O)C=C2)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)=C1	3362.2	Standard polar	33892256
2'-Phosphophloretin,5TMS,isomer #1	C[Si](C)(C)OC1=CC=C(CCC(=O)C2=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C2OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C=C1	3073.3	Semi standard non polar	33892256
2'-Phosphophloretin,5TMS,isomer #1	C[Si](C)(C)OC1=CC=C(CCC(=O)C2=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C2OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C=C1	2966.6	Standard non polar	33892256
2'-Phosphophloretin,5TMS,isomer #1	C[Si](C)(C)OC1=CC=C(CCC(=O)C2=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C2OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C=C1	3208.3	Standard polar	33892256
2'-Phosphophloretin,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(CCC(=O)C2=C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C=C2OP(=O)(O)O[Si](C)(C)C(C)(C)C)C=C1	3892.0	Semi standard non polar	33892256
2'-Phosphophloretin,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(CCC(=O)C2=C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C=C2OP(=O)(O)O[Si](C)(C)C(C)(C)C)C=C1	3620.6	Standard non polar	33892256
2'-Phosphophloretin,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(CCC(=O)C2=C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C=C2OP(=O)(O)O[Si](C)(C)C(C)(C)C)C=C1	3693.9	Standard polar	33892256
2'-Phosphophloretin,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C(CCC(=O)C2=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C2OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C=C1	3856.0	Semi standard non polar	33892256
2'-Phosphophloretin,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C(CCC(=O)C2=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C2OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C=C1	3659.4	Standard non polar	33892256
2'-Phosphophloretin,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C(CCC(=O)C2=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C2OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C=C1	3673.0	Standard polar	33892256
2'-Phosphophloretin,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=C(CCC(=O)C2=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C2OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C=C1	3828.7	Semi standard non polar	33892256
2'-Phosphophloretin,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=C(CCC(=O)C2=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C2OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C=C1	3661.2	Standard non polar	33892256
2'-Phosphophloretin,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=C(CCC(=O)C2=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C2OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C=C1	3657.9	Standard polar	33892256
2'-Phosphophloretin,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC(O[Si](C)(C)C(C)(C)C)=C(C(=O)CCC2=CC=C(O)C=C2)C(OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=C1	3816.6	Semi standard non polar	33892256
2'-Phosphophloretin,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC(O[Si](C)(C)C(C)(C)C)=C(C(=O)CCC2=CC=C(O)C=C2)C(OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=C1	3648.5	Standard non polar	33892256
2'-Phosphophloretin,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC(O[Si](C)(C)C(C)(C)C)=C(C(=O)CCC2=CC=C(O)C=C2)C(OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=C1	3686.7	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2'-Phosphophloretin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0kha-4972000000-3f7f5c5a21ededc9e93e	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2'-Phosphophloretin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2'-Phosphophloretin GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2'-Phosphophloretin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2'-Phosphophloretin GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2'-Phosphophloretin GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2'-Phosphophloretin GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2'-Phosphophloretin GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2'-Phosphophloretin GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2'-Phosphophloretin GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2'-Phosphophloretin GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2'-Phosphophloretin GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2'-Phosphophloretin GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2'-Phosphophloretin GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2'-Phosphophloretin GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2'-Phosphophloretin GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2'-Phosphophloretin GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2'-Phosphophloretin GC-MS (TMS_3_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2'-Phosphophloretin GC-MS (TMS_3_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2'-Phosphophloretin GC-MS (TMS_3_7) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2'-Phosphophloretin GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2'-Phosphophloretin GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2'-Phosphophloretin GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2'-Phosphophloretin GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2'-Phosphophloretin GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-03	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 - 2'-Phosphophloretin 10V, Positive-QTOF	splash10-0a4i-0119000000-a45da9f3b9f91b3bd235	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2'-Phosphophloretin 20V, Positive-QTOF	splash10-0ue9-0950000000-209d627e63926f7616c8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2'-Phosphophloretin 40V, Positive-QTOF	splash10-0zgu-5951000000-2fb5936aee19b9575dff	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2'-Phosphophloretin 10V, Negative-QTOF	splash10-004i-9014000000-8e3a651c87d2f25c6040	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2'-Phosphophloretin 20V, Negative-QTOF	splash10-004i-9000000000-a5e502a2627af2048a1f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2'-Phosphophloretin 40V, Negative-QTOF	splash10-004i-9300000000-002c8e4eb886f0ca6cbe	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

7974429

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9798663

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for 2'-Phosphophloretin (HMDB0245540)

MOL for HMDB0245540 (2'-Phosphophloretin)

3D MOL for HMDB0245540 (2'-Phosphophloretin)

3D SDF for HMDB0245540 (2'-Phosphophloretin)

3D-SDF for HMDB0245540 (2'-Phosphophloretin)

PDB for HMDB0245540 (2'-Phosphophloretin)

3D PDB for HMDB0245540 (2'-Phosphophloretin)

SMILES for HMDB0245540 (2'-Phosphophloretin)

INCHI for HMDB0245540 (2'-Phosphophloretin)

Structure for HMDB0245540 (2'-Phosphophloretin)

3D Structure for HMDB0245540 (2'-Phosphophloretin)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra