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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 16:54:49 UTC

Update Date

2021-09-26 23:12:06 UTC

HMDB ID

HMDB0256451

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Phlorizine

Description

Phloridzin belongs to the class of organic compounds known as flavonoid o-glycosides. Flavonoid O-glycosides are compounds containing a carbohydrate moiety which is O-glycosidically linked to the 2-phenylchromen-4-one flavonoid backbone. Thus, phloridzin is considered to be a flavonoid. Based on a literature review a significant number of articles have been published on Phloridzin. This compound has been identified in human blood as reported by (PMID: 31557052 ). Phlorizine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Phlorizine 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

4789
  Mrv0541 02271201592D          

 31 33  0  0  1  0            999 V2000
    4.2365   -0.1279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -0.1279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -2.6029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.7779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -1.7779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.5404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    2.3472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -0.1279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    2.3472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3814    2.3472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    1.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    1.9347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089    1.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.9347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234    0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    2.3472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2379    1.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9524    0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2379    1.9347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6668    1.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9524    2.3472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6668    1.9347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 15  1  0  0  0  0
  2 15  1  0  0  0  0
  2 17  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 16  1  0  0  0  0
  7 21  1  0  0  0  0
  8 20  2  0  0  0  0
  9 23  1  0  0  0  0
 10 31  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 21  2  0  0  0  0
 19 23  1  0  0  0  0
 20 22  1  0  0  0  0
 21 25  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  2  0  0  0  0
 29 31  2  0  0  0  0
 30 31  1  0  0  0  0
M  END

HMDB0256451
     RDKit          3D
Phlorizine
 55 57  0  0  0  0  0  0  0  0999 V2000
    0.6280    0.2037   -0.2059 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3896   -0.6179    0.4347 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7983   -0.3273    0.2814 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9550    0.8555   -0.6736 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3549    1.2197   -0.8871 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1435    0.6892   -1.8858 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4632    1.0897   -2.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0119    2.0205   -1.1585 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3385    2.4337   -1.2782 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2380    2.5636   -0.1517 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9342    2.1475   -0.0462 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7325   -1.6678    1.1826 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4156   -2.6101    1.8998 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7450   -2.6685    1.9769 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6625   -3.5776    2.5977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7097   -3.5825    2.5647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4586   -4.5382    3.2539 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4097   -2.6342    1.8422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6824   -1.6900    1.1611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3424   -0.7371    0.4365 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7005   -0.5339    0.2481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9898    0.7529    0.7337 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3610    0.9737    0.7902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5998    2.4642    0.8061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1161    3.1259   -0.2933 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0903    0.3669   -0.3620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2980    0.9968   -0.6398 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1656    0.3631   -1.5597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8997   -0.0777   -2.6625 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0339   -0.5991   -1.2526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8982   -0.2554   -1.9939 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3541   -0.1347    1.2171 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2995   -1.1647   -0.2374 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4948    0.6135   -1.6522 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4253    1.7432   -0.2712 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7114   -0.0386   -2.5562 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0894    0.6795   -2.7967 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5589    3.2152   -1.8526 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6421    3.3055    0.5483 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3390    2.5924    0.7603 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5741   -2.3270    1.7405 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1999   -4.3155    3.1596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4628   -4.5161    3.2105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4855   -2.6456    1.8219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3681   -1.2436    0.7441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7977    0.5861    1.7532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1184    2.9291    1.7090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6909    2.6999    0.8814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8182    3.6353   -0.7922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2995   -0.7191   -0.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7910    1.0364    0.2348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6926    1.3474   -1.7449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5257   -0.7864   -2.3589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3740   -1.6026   -1.5455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3193   -1.0389   -2.1076 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  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 23 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 11  5  1  0
 19 12  1  0
 30 21  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  6 36  1  0
  7 37  1  0
  9 38  1  0
 10 39  1  0
 11 40  1  0
 14 41  1  0
 15 42  1  0
 17 43  1  0
 18 44  1  0
 21 45  1  0
 23 46  1  0
 24 47  1  0
 24 48  1  0
 25 49  1  0
 26 50  1  0
 27 51  1  0
 28 52  1  0
 29 53  1  0
 30 54  1  0
 31 55  1  0
M  END

4789
  Mrv0541 02271201592D          

 31 33  0  0  1  0            999 V2000
    4.2365   -0.1279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -0.1279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -2.6029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.7779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -1.7779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.5404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    2.3472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -0.1279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    2.3472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3814    2.3472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    1.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    1.9347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089    1.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.9347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234    0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    2.3472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2379    1.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9524    0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2379    1.9347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6668    1.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9524    2.3472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6668    1.9347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 15  1  0  0  0  0
  2 15  1  0  0  0  0
  2 17  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 16  1  0  0  0  0
  7 21  1  0  0  0  0
  8 20  2  0  0  0  0
  9 23  1  0  0  0  0
 10 31  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 21  2  0  0  0  0
 19 23  1  0  0  0  0
 20 22  1  0  0  0  0
 21 25  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  2  0  0  0  0
 29 31  2  0  0  0  0
 30 31  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0256451

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1OC(OC2=CC(O)=CC(O)=C2C(=O)CCC2=CC=C(O)C=C2)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C21H24O10/c22-9-16-18(27)19(28)20(29)21(31-16)30-15-8-12(24)7-14(26)17(15)13(25)6-3-10-1-4-11(23)5-2-10/h1-2,4-5,7-8,16,18-24,26-29H,3,6,9H2

> <INCHI_KEY>
IOUVKUPGCMBWBT-UHFFFAOYSA-N

> <FORMULA>
C21H24O10

> <MOLECULAR_WEIGHT>
436.4093

> <EXACT_MASS>
436.136946988

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
43.33340377863883

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(2,4-dihydroxy-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-3-(4-hydroxyphenyl)propan-1-one

> <ALOGPS_LOGP>
0.44

> <JCHEM_LOGP>
0.9774724393333329

> <ALOGPS_LOGS>
-2.56

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.494997097719144

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.891254307179805

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981092346304827

> <JCHEM_POLAR_SURFACE_AREA>
177.14

> <JCHEM_REFRACTIVITY>
105.85170000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.21e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
phloridzin

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0256451
     RDKit          3D
Phlorizine
 55 57  0  0  0  0  0  0  0  0999 V2000
    0.6280    0.2037   -0.2059 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3896   -0.6179    0.4347 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7983   -0.3273    0.2814 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9550    0.8555   -0.6736 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3549    1.2197   -0.8871 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1435    0.6892   -1.8858 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4632    1.0897   -2.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0119    2.0205   -1.1585 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3385    2.4337   -1.2782 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2380    2.5636   -0.1517 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9342    2.1475   -0.0462 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7325   -1.6678    1.1826 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4156   -2.6101    1.8998 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7450   -2.6685    1.9769 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6625   -3.5776    2.5977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7097   -3.5825    2.5647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4586   -4.5382    3.2539 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4097   -2.6342    1.8422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6824   -1.6900    1.1611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3424   -0.7371    0.4365 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7005   -0.5339    0.2481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9898    0.7529    0.7337 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3610    0.9737    0.7902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5998    2.4642    0.8061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1161    3.1259   -0.2933 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0903    0.3669   -0.3620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2980    0.9968   -0.6398 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1656    0.3631   -1.5597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8997   -0.0777   -2.6625 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0339   -0.5991   -1.2526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8982   -0.2554   -1.9939 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3541   -0.1347    1.2171 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2995   -1.1647   -0.2374 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4948    0.6135   -1.6522 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4253    1.7432   -0.2712 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7114   -0.0386   -2.5562 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0894    0.6795   -2.7967 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5589    3.2152   -1.8526 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6421    3.3055    0.5483 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3390    2.5924    0.7603 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5741   -2.3270    1.7405 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1999   -4.3155    3.1596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4628   -4.5161    3.2105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4855   -2.6456    1.8219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3681   -1.2436    0.7441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7977    0.5861    1.7532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1184    2.9291    1.7090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6909    2.6999    0.8814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8182    3.6353   -0.7922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2995   -0.7191   -0.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7910    1.0364    0.2348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6926    1.3474   -1.7449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5257   -0.7864   -2.3589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3740   -1.6026   -1.5455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3193   -1.0389   -2.1076 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  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 23 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 11  5  1  0
 19 12  1  0
 30 21  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  6 36  1  0
  7 37  1  0
  9 38  1  0
 10 39  1  0
 11 40  1  0
 14 41  1  0
 15 42  1  0
 17 43  1  0
 18 44  1  0
 21 45  1  0
 23 46  1  0
 24 47  1  0
 24 48  1  0
 25 49  1  0
 26 50  1  0
 27 51  1  0
 28 52  1  0
 29 53  1  0
 30 54  1  0
 31 55  1  0
M  END

HEADER    PROTEIN                                 27-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 4789                                              
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-FEB-12         0                                  
HETATM    1  O   UNK     0       7.908  -0.239   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      10.576  -0.239   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0       7.908  -4.859   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       5.241  -3.319   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      10.576  -3.319   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       3.907  -1.009   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      13.243   4.381   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      13.243  -0.239   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       7.908   4.381   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      21.245   4.381   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       7.908  -3.319   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.574  -2.549   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.242  -2.549   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.574  -1.009   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.242  -1.009   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.241  -0.239   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.576   1.301   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      11.909   2.071   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.242   2.071   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.243   1.301   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      11.909   3.611   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      14.577   2.071   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.242   3.611   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      15.910   1.301   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.576   4.381   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      17.244   2.071   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      18.578   1.301   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      17.244   3.611   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      19.911   2.071   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      18.578   4.381   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      19.911   3.611   0.000  0.00  0.00           C+0
CONECT    1   14   15                                                       
CONECT    2   15   17                                                       
CONECT    3   11                                                            
CONECT    4   12                                                            
CONECT    5   13                                                            
CONECT    6   16                                                            
CONECT    7   21                                                            
CONECT    8   20                                                            
CONECT    9   23                                                            
CONECT   10   31                                                            
CONECT   11    3   12   13                                                  
CONECT   12    4   11   14                                                  
CONECT   13    5   11   15                                                  
CONECT   14    1   12   16                                                  
CONECT   15    1    2   13                                                  
CONECT   16    6   14                                                       
CONECT   17    2   18   19                                                  
CONECT   18   17   20   21                                                  
CONECT   19   17   23                                                       
CONECT   20    8   18   22                                                  
CONECT   21    7   18   25                                                  
CONECT   22   20   24                                                       
CONECT   23    9   19   25                                                  
CONECT   24   22   26                                                       
CONECT   25   21   23                                                       
CONECT   26   24   27   28                                                  
CONECT   27   26   29                                                       
CONECT   28   26   30                                                       
CONECT   29   27   31                                                       
CONECT   30   28   31                                                       
CONECT   31   10   29   30                                                  
MASTER        0    0    0    0    0    0    0    0   31    0   66    0
END

COMPND    HMDB0256451
HETATM    1  O1  UNL     1       0.628   0.204  -0.206  1.00  0.00           O  
HETATM    2  C1  UNL     1       1.390  -0.618   0.435  1.00  0.00           C  
HETATM    3  C2  UNL     1       2.798  -0.327   0.281  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.955   0.855  -0.674  1.00  0.00           C  
HETATM    5  C4  UNL     1       4.355   1.220  -0.887  1.00  0.00           C  
HETATM    6  C5  UNL     1       5.143   0.689  -1.886  1.00  0.00           C  
HETATM    7  C6  UNL     1       6.463   1.090  -2.017  1.00  0.00           C  
HETATM    8  C7  UNL     1       7.012   2.020  -1.159  1.00  0.00           C  
HETATM    9  O2  UNL     1       8.338   2.434  -1.278  1.00  0.00           O  
HETATM   10  C8  UNL     1       6.238   2.564  -0.152  1.00  0.00           C  
HETATM   11  C9  UNL     1       4.934   2.147  -0.046  1.00  0.00           C  
HETATM   12  C10 UNL     1       0.732  -1.668   1.183  1.00  0.00           C  
HETATM   13  C11 UNL     1       1.416  -2.610   1.900  1.00  0.00           C  
HETATM   14  O3  UNL     1       2.745  -2.669   1.977  1.00  0.00           O  
HETATM   15  C12 UNL     1       0.663  -3.578   2.598  1.00  0.00           C  
HETATM   16  C13 UNL     1      -0.710  -3.583   2.565  1.00  0.00           C  
HETATM   17  O4  UNL     1      -1.459  -4.538   3.254  1.00  0.00           O  
HETATM   18  C14 UNL     1      -1.410  -2.634   1.842  1.00  0.00           C  
HETATM   19  C15 UNL     1      -0.682  -1.690   1.161  1.00  0.00           C  
HETATM   20  O5  UNL     1      -1.342  -0.737   0.436  1.00  0.00           O  
HETATM   21  C16 UNL     1      -2.701  -0.534   0.248  1.00  0.00           C  
HETATM   22  O6  UNL     1      -2.990   0.753   0.734  1.00  0.00           O  
HETATM   23  C17 UNL     1      -4.361   0.974   0.790  1.00  0.00           C  
HETATM   24  C18 UNL     1      -4.600   2.464   0.806  1.00  0.00           C  
HETATM   25  O7  UNL     1      -4.116   3.126  -0.293  1.00  0.00           O  
HETATM   26  C19 UNL     1      -5.090   0.367  -0.362  1.00  0.00           C  
HETATM   27  O8  UNL     1      -6.298   0.997  -0.640  1.00  0.00           O  
HETATM   28  C20 UNL     1      -4.166   0.363  -1.560  1.00  0.00           C  
HETATM   29  O9  UNL     1      -4.900  -0.078  -2.663  1.00  0.00           O  
HETATM   30  C21 UNL     1      -3.034  -0.599  -1.253  1.00  0.00           C  
HETATM   31  O10 UNL     1      -1.898  -0.255  -1.994  1.00  0.00           O  
HETATM   32  H1  UNL     1       3.354  -0.135   1.217  1.00  0.00           H  
HETATM   33  H2  UNL     1       3.299  -1.165  -0.237  1.00  0.00           H  
HETATM   34  H3  UNL     1       2.495   0.613  -1.652  1.00  0.00           H  
HETATM   35  H4  UNL     1       2.425   1.743  -0.271  1.00  0.00           H  
HETATM   36  H5  UNL     1       4.711  -0.039  -2.556  1.00  0.00           H  
HETATM   37  H6  UNL     1       7.089   0.680  -2.797  1.00  0.00           H  
HETATM   38  H7  UNL     1       8.559   3.215  -1.853  1.00  0.00           H  
HETATM   39  H8  UNL     1       6.642   3.305   0.548  1.00  0.00           H  
HETATM   40  H9  UNL     1       4.339   2.592   0.760  1.00  0.00           H  
HETATM   41  H10 UNL     1       3.574  -2.327   1.740  1.00  0.00           H  
HETATM   42  H11 UNL     1       1.200  -4.315   3.160  1.00  0.00           H  
HETATM   43  H12 UNL     1      -2.463  -4.516   3.211  1.00  0.00           H  
HETATM   44  H13 UNL     1      -2.485  -2.646   1.822  1.00  0.00           H  
HETATM   45  H14 UNL     1      -3.368  -1.244   0.744  1.00  0.00           H  
HETATM   46  H15 UNL     1      -4.798   0.586   1.753  1.00  0.00           H  
HETATM   47  H16 UNL     1      -4.118   2.929   1.709  1.00  0.00           H  
HETATM   48  H17 UNL     1      -5.691   2.700   0.881  1.00  0.00           H  
HETATM   49  H18 UNL     1      -4.818   3.635  -0.792  1.00  0.00           H  
HETATM   50  H19 UNL     1      -5.299  -0.719  -0.134  1.00  0.00           H  
HETATM   51  H20 UNL     1      -6.791   1.036   0.235  1.00  0.00           H  
HETATM   52  H21 UNL     1      -3.693   1.347  -1.745  1.00  0.00           H  
HETATM   53  H22 UNL     1      -5.526  -0.786  -2.359  1.00  0.00           H  
HETATM   54  H23 UNL     1      -3.374  -1.603  -1.546  1.00  0.00           H  
HETATM   55  H24 UNL     1      -1.319  -1.039  -2.108  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   12
CONECT    3    4   32   33
CONECT    4    5   34   35
CONECT    5    6    6   11
CONECT    6    7   36
CONECT    7    8    8   37
CONECT    8    9   10
CONECT    9   38
CONECT   10   11   11   39
CONECT   11   40
CONECT   12   13   13   19
CONECT   13   14   15
CONECT   14   41
CONECT   15   16   16   42
CONECT   16   17   18
CONECT   17   43
CONECT   18   19   19   44
CONECT   19   20
CONECT   20   21
CONECT   21   22   30   45
CONECT   22   23
CONECT   23   24   26   46
CONECT   24   25   47   48
CONECT   25   49
CONECT   26   27   28   50
CONECT   27   51
CONECT   28   29   30   52
CONECT   29   53
CONECT   30   31   54
CONECT   31   55
END

HMDB0256451
     RDKit          3D
Phlorizine
 55 57  0  0  0  0  0  0  0  0999 V2000
    0.6280    0.2037   -0.2059 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3896   -0.6179    0.4347 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7983   -0.3273    0.2814 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9550    0.8555   -0.6736 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3549    1.2197   -0.8871 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1435    0.6892   -1.8858 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4632    1.0897   -2.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0119    2.0205   -1.1585 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3385    2.4337   -1.2782 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2380    2.5636   -0.1517 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9342    2.1475   -0.0462 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7325   -1.6678    1.1826 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4156   -2.6101    1.8998 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7450   -2.6685    1.9769 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6625   -3.5776    2.5977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7097   -3.5825    2.5647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4586   -4.5382    3.2539 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4097   -2.6342    1.8422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6824   -1.6900    1.1611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3424   -0.7371    0.4365 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7005   -0.5339    0.2481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9898    0.7529    0.7337 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3610    0.9737    0.7902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5998    2.4642    0.8061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1161    3.1259   -0.2933 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0903    0.3669   -0.3620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2980    0.9968   -0.6398 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1656    0.3631   -1.5597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8997   -0.0777   -2.6625 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0339   -0.5991   -1.2526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8982   -0.2554   -1.9939 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3541   -0.1347    1.2171 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2995   -1.1647   -0.2374 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4948    0.6135   -1.6522 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4253    1.7432   -0.2712 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7114   -0.0386   -2.5562 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0894    0.6795   -2.7967 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5589    3.2152   -1.8526 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6421    3.3055    0.5483 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3390    2.5924    0.7603 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5741   -2.3270    1.7405 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1999   -4.3155    3.1596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4628   -4.5161    3.2105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4855   -2.6456    1.8219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3681   -1.2436    0.7441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7977    0.5861    1.7532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1184    2.9291    1.7090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6909    2.6999    0.8814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8182    3.6353   -0.7922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2995   -0.7191   -0.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7910    1.0364    0.2348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6926    1.3474   -1.7449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5257   -0.7864   -2.3589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3740   -1.6026   -1.5455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3193   -1.0389   -2.1076 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  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 23 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 11  5  1  0
 19 12  1  0
 30 21  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  6 36  1  0
  7 37  1  0
  9 38  1  0
 10 39  1  0
 11 40  1  0
 14 41  1  0
 15 42  1  0
 17 43  1  0
 18 44  1  0
 21 45  1  0
 23 46  1  0
 24 47  1  0
 24 48  1  0
 25 49  1  0
 26 50  1  0
 27 51  1  0
 28 52  1  0
 29 53  1  0
 30 54  1  0
 31 55  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₁H₂₄O₁₀

Average Molecular Weight

436.4093

Monoisotopic Molecular Weight

436.136946988

IUPAC Name

1-(2,4-dihydroxy-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-3-(4-hydroxyphenyl)propan-1-one

Traditional Name

phloridzin

CAS Registry Number

Not Available

SMILES

OCC1OC(OC2=CC(O)=CC(O)=C2C(=O)CCC2=CC=C(O)C=C2)C(O)C(O)C1O

InChI Identifier

InChI=1S/C21H24O10/c22-9-16-18(27)19(28)20(29)21(31-16)30-15-8-12(24)7-14(26)17(15)13(25)6-3-10-1-4-11(23)5-2-10/h1-2,4-5,7-8,16,18-24,26-29H,3,6,9H2

InChI Key

IOUVKUPGCMBWBT-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid o-glycosides. Flavonoid O-glycosides are compounds containing a carbohydrate moiety which is O-glycosidically linked to the 2-phenylchromen-4-one flavonoid backbone.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid O-glycosides

Alternative Parents

Substituents

Flavonoid o-glycoside
2'-hydroxy-dihydrochalcone
Linear 1,3-diarylpropanoid
Cinnamylphenol
Phenolic glycoside
Alkyl-phenylketone
Hexose monosaccharide
O-glycosyl compound
Glycosyl compound
Butyrophenone
Phenylketone
Aryl alkyl ketone
Aryl ketone
Benzoyl
Resorcinol
Phenoxy compound
Phenol ether
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Phenol
Benzenoid
Monocyclic benzene moiety
Monosaccharide
Oxane
Vinylogous acid
Secondary alcohol
Ketone
Acetal
Organoheterocyclic compound
Oxacycle
Polyol
Primary alcohol
Alcohol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organooxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Chalcones and dihydrochalcones (LMPK12120517 )

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	0.44	ALOGPS
logP	0.98	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	7.89	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	177.14 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	105.85 m³·mol⁻¹	ChemAxon
Polarizability	43.33 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	193.099	30932474
DeepCCS	[M-H]-	190.741	30932474
DeepCCS	[M-2H]-	224.601	30932474
DeepCCS	[M+Na]+	199.738	30932474
AllCCS	[M+H]+	202.6	32859911
AllCCS	[M+H-H2O]+	200.2	32859911
AllCCS	[M+NH4]+	204.8	32859911
AllCCS	[M+Na]+	205.4	32859911
AllCCS	[M-H]-	198.2	32859911
AllCCS	[M+Na-2H]-	198.9	32859911
AllCCS	[M+HCOO]-	199.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Phlorizine	OCC1OC(OC2=CC(O)=CC(O)=C2C(=O)CCC2=CC=C(O)C=C2)C(O)C(O)C1O	4615.0	Standard polar	33892256
Phlorizine	OCC1OC(OC2=CC(O)=CC(O)=C2C(=O)CCC2=CC=C(O)C=C2)C(O)C(O)C1O	4033.5	Standard non polar	33892256
Phlorizine	OCC1OC(OC2=CC(O)=CC(O)=C2C(=O)CCC2=CC=C(O)C=C2)C(O)C(O)C1O	4209.6	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 - Phlorizine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0gb9-5913400000-47cf252550936db167d6	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phlorizine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phlorizine GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phlorizine GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phlorizine GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phlorizine GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phlorizine GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phlorizine GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phlorizine GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phlorizine GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phlorizine GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phlorizine GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phlorizine GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phlorizine GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phlorizine GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phlorizine GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phlorizine GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phlorizine GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phlorizine GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phlorizine GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phlorizine GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phlorizine GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phlorizine GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phlorizine GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phlorizine GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Phlorizine 6V, Positive-QTOF	splash10-00di-1900000000-a5d2e50419e5f1a0329a	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Phlorizine 6V, Positive-QTOF	splash10-00di-0590000000-a408f676458ad44aff26	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Phlorizine 6V, Positive-QTOF	splash10-00xr-1900000000-72fdd2732df2ce33c97b	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Phlorizine 6V, Positive-QTOF	splash10-00xr-2900000000-a6fa156caa11377d0e1f	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Phlorizine 6V, Positive-QTOF	splash10-00di-0590000000-58e325443f66ac94c2f3	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Phlorizine 6V, Positive-QTOF	splash10-014i-0910000000-10c97a5b2ff8d156623d	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Phlorizine 6V, Positive-QTOF	splash10-014i-0910000000-a89271aadd510a5829d6	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Phlorizine 6V, Negative-QTOF	splash10-00di-0590000000-c7c2c72fea823fb4ad30	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Phlorizine 6V, Positive-QTOF	splash10-00di-0090100000-9495a1c23b189c456efc	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Phlorizine 6V, Positive-QTOF	splash10-00di-0490000000-c18a8b9b980b15624e2c	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Phlorizine 6V, Positive-QTOF	splash10-00di-0090100000-1d7d03b12dd833b0857f	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Phlorizine 20V, Positive-QTOF	splash10-00or-0593000000-e638da4ba9ebbc25422e	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Phlorizine 10V, Positive-QTOF	splash10-004i-0092000000-36c1c3d707ac1ec1c9f4	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Phlorizine 6V, Positive-QTOF	splash10-014i-0910000000-ac5793c495c1668a257a	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Phlorizine 6V, Positive-QTOF	splash10-00di-0090100000-2d32487e0b0e2307f717	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Phlorizine 15V, Positive-QTOF	splash10-004i-0192000000-5b09dcf36964fabdfa85	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phlorizine 10V, Positive-QTOF	splash10-00p0-0290600000-38321ef5171101420fdc	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phlorizine 20V, Positive-QTOF	splash10-0pdi-0980000000-53ce0829e9c1fb2b3d7e	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phlorizine 40V, Positive-QTOF	splash10-0pdi-1930000000-8c7b2d83cfe60d85271b	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phlorizine 10V, Negative-QTOF	splash10-0079-0361900000-a33547224798a8c06513	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phlorizine 20V, Negative-QTOF	splash10-00di-1590100000-5fefb253d3aec6ca14f9	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phlorizine 40V, Negative-QTOF	splash10-0g4i-3790000000-2dce25a0e5f486b99ab9	2015-05-27	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

C00000990

Chemspider ID

4625

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Phlorizin

METLIN ID

Not Available

PubChem Compound

Not Available

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 Phlorizine (HMDB0256451)

MOL for HMDB0256451 (Phlorizine)

3D MOL for HMDB0256451 (Phlorizine)

3D SDF for HMDB0256451 (Phlorizine)

3D-SDF for HMDB0256451 (Phlorizine)

PDB for HMDB0256451 (Phlorizine)

3D PDB for HMDB0256451 (Phlorizine)

SMILES for HMDB0256451 (Phlorizine)

INCHI for HMDB0256451 (Phlorizine)

Structure for HMDB0256451 (Phlorizine)

3D Structure for HMDB0256451 (Phlorizine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra