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Showing metabocard for Phloretin 2'-O-glucuronide (HMDB0041768)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-12 03:41:39 UTC
Update Date2022-03-07 02:57:11 UTC
HMDB IDHMDB0041768
Secondary Accession Numbers
  • HMDB41768
Metabolite Identification
Common NamePhloretin 2'-O-glucuronide
DescriptionPhloretin 2'-O-glucuronide 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. Based on a literature review very few articles have been published on Phloretin 2'-O-glucuronide.
Structure
Data?1563863700
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0041768 (Phloretin 2'-O-glucuronide)


  Mrv0541 02271201292D          

 32 34  0  0  0  0            999 V2000
   -1.7855   -2.1450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7855   -1.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005   -0.9074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005   -0.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2155    0.3300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7855    0.3300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0719   -0.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0719   -0.9074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3568   -1.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3568   -2.1450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3568    0.3300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3568   -0.9074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3568   -0.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.3300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7867   -0.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005    0.3300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7867    1.5676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005    1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2155    1.5676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2144   -2.1450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9289   -2.5575    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9289   -3.3825    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2144   -3.7950    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5000   -3.3825    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5000   -2.5575    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7855   -3.7950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2144   -4.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6434   -3.7950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6434   -2.1450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3578   -2.5575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6434   -1.3200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 16 19  2  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 26  1  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 21 26  1  0  0  0  0
 25 27  1  6  0  0  0
 24 28  1  1  0  0  0
 23 29  1  6  0  0  0
 22 30  1  1  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
M  END
Download

3D MOL for HMDB0041768 (Phloretin 2'-O-glucuronide)

HMDB0041768
     RDKit          3D
Phloretin 2'-O-glucuronide
 54 56  0  0  0  0  0  0  0  0999 V2000
    0.3787    0.5333    0.0752 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0336   -0.5226   -0.1527 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5239   -0.4014   -0.2967 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8755    1.0749   -0.1597 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2943    1.3655   -0.2780 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8617    1.6350   -1.5033 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2315    1.9184   -1.6043 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0336    1.9341   -0.4953 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4101    2.2170   -0.5821 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4731    1.6660    0.7292 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1076    1.3840    0.8263 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3311   -1.7779   -0.2636 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0138   -2.9339   -0.5111 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3884   -2.9061   -0.6485 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -4.1635   -0.6320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9871   -4.2089   -0.5003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6205   -5.4386   -0.6236 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6839   -3.0684   -0.2535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0464   -1.7987   -0.1244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8345   -0.7908    0.1124 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6125    0.2117    0.3473 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3645    0.0141    1.5228 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0425    1.1268    1.9466 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1568    0.8229    2.8604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8555    1.7459    3.3160 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4228   -0.4800    3.2080 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4555    2.0802    0.8577 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5314    3.0775    0.6709 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7142    1.3328   -0.4204 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8406    0.5295   -0.2703 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5734    0.4595   -0.8254 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8250    1.1491   -1.7759 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8324   -0.7452   -1.3010 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0633   -1.0085    0.4516 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2341    1.6008   -0.9245 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4335    1.3991    0.8209 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3115    1.6453   -2.4335 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6966    2.1316   -2.5512 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0231    1.4333   -0.7217 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0813    1.6724    1.6156 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7403    1.1836    1.8224 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9120   -3.7515   -0.8320 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9441   -5.0407   -0.8270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9486   -5.7692   -1.5382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7574   -3.1289   -0.1522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1219    1.2208    0.5200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3001    1.7068    2.5769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8125   -1.2580    3.0408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4024    2.5692    1.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3047    3.1456   -0.2915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9385    2.0636   -1.2367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6049    0.8951   -0.7409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9058   -0.4971   -1.2307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9223    0.7444   -1.8383 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  2  0
 24 26  1  0
 23 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 11  5  1  0
 19 12  1  0
 31 21  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
  6 37  1  0
  7 38  1  0
  9 39  1  0
 10 40  1  0
 11 41  1  0
 14 42  1  0
 15 43  1  0
 17 44  1  0
 18 45  1  0
 21 46  1  1
 23 47  1  1
 26 48  1  0
 27 49  1  1
 28 50  1  0
 29 51  1  6
 30 52  1  0
 31 53  1  6
 32 54  1  0
M  END
Download

3D SDF for HMDB0041768 (Phloretin 2'-O-glucuronide)


  Mrv0541 02271201292D          

 32 34  0  0  0  0            999 V2000
   -1.7855   -2.1450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7855   -1.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005   -0.9074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005   -0.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2155    0.3300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7855    0.3300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0719   -0.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0719   -0.9074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3568   -1.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3568   -2.1450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3568    0.3300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3568   -0.9074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3568   -0.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.3300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7867   -0.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005    0.3300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7867    1.5676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005    1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2155    1.5676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2144   -2.1450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9289   -2.5575    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9289   -3.3825    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2144   -3.7950    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5000   -3.3825    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5000   -2.5575    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7855   -3.7950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2144   -4.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6434   -3.7950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6434   -2.1450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3578   -2.5575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6434   -1.3200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 16 19  2  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 26  1  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 21 26  1  0  0  0  0
 25 27  1  6  0  0  0
 24 28  1  1  0  0  0
 23 29  1  6  0  0  0
 22 30  1  1  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041768

> <DATABASE_NAME>
hmdb

> <SMILES>
O[C@@H]1[C@@H](O)[C@H](OC2=CC(O)=CC(O)=C2C(=O)CCC2=CC=C(O)C=C2)O[C@@H]([C@H]1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H22O11/c22-10-4-1-9(2-5-10)3-6-12(24)15-13(25)7-11(23)8-14(15)31-21-18(28)16(26)17(27)19(32-21)20(29)30/h1-2,4-5,7-8,16-19,21-23,25-28H,3,6H2,(H,29,30)/t16-,17-,18+,19-,21+/m0/s1

> <INCHI_KEY>
YFJJAJIWPWXWJJ-ZFORQUDYSA-N

> <FORMULA>
C21H22O11

> <MOLECULAR_WEIGHT>
450.3928

> <EXACT_MASS>
450.116211546

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
42.328996903224265

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6S)-6-{3,5-dihydroxy-2-[3-(4-hydroxyphenyl)propanoyl]phenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
1.40

> <JCHEM_LOGP>
1.2977469773333334

> <ALOGPS_LOGS>
-2.49

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.89128193055637

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.822131486254365

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6612763023739463

> <JCHEM_POLAR_SURFACE_AREA>
194.20999999999998

> <JCHEM_REFRACTIVITY>
105.71909999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.47e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6S)-6-{3,5-dihydroxy-2-[3-(4-hydroxyphenyl)propanoyl]phenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0041768 (Phloretin 2'-O-glucuronide)

HMDB0041768
     RDKit          3D
Phloretin 2'-O-glucuronide
 54 56  0  0  0  0  0  0  0  0999 V2000
    0.3787    0.5333    0.0752 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0336   -0.5226   -0.1527 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5239   -0.4014   -0.2967 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8755    1.0749   -0.1597 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2943    1.3655   -0.2780 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8617    1.6350   -1.5033 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2315    1.9184   -1.6043 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0336    1.9341   -0.4953 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4101    2.2170   -0.5821 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4731    1.6660    0.7292 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1076    1.3840    0.8263 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3311   -1.7779   -0.2636 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0138   -2.9339   -0.5111 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3884   -2.9061   -0.6485 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -4.1635   -0.6320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9871   -4.2089   -0.5003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6205   -5.4386   -0.6236 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6839   -3.0684   -0.2535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0464   -1.7987   -0.1244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8345   -0.7908    0.1124 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6125    0.2117    0.3473 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3645    0.0141    1.5228 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0425    1.1268    1.9466 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1568    0.8229    2.8604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8555    1.7459    3.3160 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4228   -0.4800    3.2080 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4555    2.0802    0.8577 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5314    3.0775    0.6709 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7142    1.3328   -0.4204 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8406    0.5295   -0.2703 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5734    0.4595   -0.8254 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8250    1.1491   -1.7759 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8324   -0.7452   -1.3010 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0633   -1.0085    0.4516 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2341    1.6008   -0.9245 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4335    1.3991    0.8209 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3115    1.6453   -2.4335 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6966    2.1316   -2.5512 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0231    1.4333   -0.7217 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0813    1.6724    1.6156 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7403    1.1836    1.8224 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9120   -3.7515   -0.8320 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9441   -5.0407   -0.8270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9486   -5.7692   -1.5382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7574   -3.1289   -0.1522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1219    1.2208    0.5200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3001    1.7068    2.5769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8125   -1.2580    3.0408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4024    2.5692    1.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3047    3.1456   -0.2915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9385    2.0636   -1.2367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6049    0.8951   -0.7409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9058   -0.4971   -1.2307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9223    0.7444   -1.8383 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  2  0
 24 26  1  0
 23 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 11  5  1  0
 19 12  1  0
 31 21  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
  6 37  1  0
  7 38  1  0
  9 39  1  0
 10 40  1  0
 11 41  1  0
 14 42  1  0
 15 43  1  0
 17 44  1  0
 18 45  1  0
 21 46  1  1
 23 47  1  1
 26 48  1  0
 27 49  1  1
 28 50  1  0
 29 51  1  6
 30 52  1  0
 31 53  1  6
 32 54  1  0
M  END
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PDB for HMDB0041768 (Phloretin 2'-O-glucuronide)

HEADER    PROTEIN                                 27-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-FEB-12         0                                  
HETATM    1  O   UNK     0      -3.333  -4.004   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -3.333  -2.464   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.668  -1.694   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.668  -0.154   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -6.002   0.616   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -3.333   0.616   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.001  -0.154   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.001  -1.694   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.666  -2.464   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -0.666  -4.004   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -0.666   0.616   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       0.666  -1.694   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.666  -0.154   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.001   0.616   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.335  -0.154   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.668   0.616   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.001   2.156   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.335   2.926   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.668   2.156   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       6.002   2.926   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -6.000  -4.004   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -7.334  -4.774   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -7.334  -6.314   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -6.000  -7.084   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.667  -6.314   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.667  -4.774   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -3.333  -7.084   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -6.000  -8.624   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -8.668  -7.084   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -8.668  -4.004   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0     -10.001  -4.774   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -8.668  -2.464   0.000  0.00  0.00           O+0
CONECT    1    2   26                                                       
CONECT    2    1    3    8                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8   11                                                  
CONECT    8    2    7    9                                                  
CONECT    9    8   10   12                                                  
CONECT   10    9                                                            
CONECT   11    7                                                            
CONECT   12    9   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   17                                                  
CONECT   15   14   16                                                       
CONECT   16   15   19                                                       
CONECT   17   14   18                                                       
CONECT   18   17   19                                                       
CONECT   19   16   18   20                                                  
CONECT   20   19                                                            
CONECT   21   22   26                                                       
CONECT   22   21   23   30                                                  
CONECT   23   22   24   29                                                  
CONECT   24   23   25   28                                                  
CONECT   25   24   26   27                                                  
CONECT   26    1   25   21                                                  
CONECT   27   25                                                            
CONECT   28   24                                                            
CONECT   29   23                                                            
CONECT   30   22   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   68    0
END
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3D PDB for HMDB0041768 (Phloretin 2'-O-glucuronide)

COMPND    HMDB0041768
HETATM    1  O1  UNL     1       0.379   0.533   0.075  1.00  0.00           O  
HETATM    2  C1  UNL     1       1.034  -0.523  -0.153  1.00  0.00           C  
HETATM    3  C2  UNL     1       2.524  -0.401  -0.297  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.875   1.075  -0.160  1.00  0.00           C  
HETATM    5  C4  UNL     1       4.294   1.365  -0.278  1.00  0.00           C  
HETATM    6  C5  UNL     1       4.862   1.635  -1.503  1.00  0.00           C  
HETATM    7  C6  UNL     1       6.231   1.918  -1.604  1.00  0.00           C  
HETATM    8  C7  UNL     1       7.034   1.934  -0.495  1.00  0.00           C  
HETATM    9  O2  UNL     1       8.410   2.217  -0.582  1.00  0.00           O  
HETATM   10  C8  UNL     1       6.473   1.666   0.729  1.00  0.00           C  
HETATM   11  C9  UNL     1       5.108   1.384   0.826  1.00  0.00           C  
HETATM   12  C10 UNL     1       0.331  -1.778  -0.264  1.00  0.00           C  
HETATM   13  C11 UNL     1       1.014  -2.934  -0.511  1.00  0.00           C  
HETATM   14  O3  UNL     1       2.388  -2.906  -0.649  1.00  0.00           O  
HETATM   15  C12 UNL     1       0.357  -4.164  -0.632  1.00  0.00           C  
HETATM   16  C13 UNL     1      -0.987  -4.209  -0.500  1.00  0.00           C  
HETATM   17  O4  UNL     1      -1.621  -5.439  -0.624  1.00  0.00           O  
HETATM   18  C14 UNL     1      -1.684  -3.068  -0.254  1.00  0.00           C  
HETATM   19  C15 UNL     1      -1.046  -1.799  -0.124  1.00  0.00           C  
HETATM   20  O5  UNL     1      -1.835  -0.791   0.112  1.00  0.00           O  
HETATM   21  C16 UNL     1      -2.612   0.212   0.347  1.00  0.00           C  
HETATM   22  O6  UNL     1      -3.365   0.014   1.523  1.00  0.00           O  
HETATM   23  C17 UNL     1      -4.042   1.127   1.947  1.00  0.00           C  
HETATM   24  C18 UNL     1      -5.157   0.823   2.860  1.00  0.00           C  
HETATM   25  O7  UNL     1      -5.855   1.746   3.316  1.00  0.00           O  
HETATM   26  O8  UNL     1      -5.423  -0.480   3.208  1.00  0.00           O  
HETATM   27  C19 UNL     1      -4.456   2.080   0.858  1.00  0.00           C  
HETATM   28  O9  UNL     1      -3.531   3.077   0.671  1.00  0.00           O  
HETATM   29  C20 UNL     1      -4.714   1.333  -0.420  1.00  0.00           C  
HETATM   30  O10 UNL     1      -5.841   0.530  -0.270  1.00  0.00           O  
HETATM   31  C21 UNL     1      -3.573   0.460  -0.825  1.00  0.00           C  
HETATM   32  O11 UNL     1      -2.825   1.149  -1.776  1.00  0.00           O  
HETATM   33  H1  UNL     1       2.832  -0.745  -1.301  1.00  0.00           H  
HETATM   34  H2  UNL     1       3.063  -1.008   0.452  1.00  0.00           H  
HETATM   35  H3  UNL     1       2.234   1.601  -0.925  1.00  0.00           H  
HETATM   36  H4  UNL     1       2.434   1.399   0.821  1.00  0.00           H  
HETATM   37  H5  UNL     1       4.312   1.645  -2.434  1.00  0.00           H  
HETATM   38  H6  UNL     1       6.697   2.132  -2.551  1.00  0.00           H  
HETATM   39  H7  UNL     1       9.023   1.433  -0.722  1.00  0.00           H  
HETATM   40  H8  UNL     1       7.081   1.672   1.616  1.00  0.00           H  
HETATM   41  H9  UNL     1       4.740   1.184   1.822  1.00  0.00           H  
HETATM   42  H10 UNL     1       2.912  -3.751  -0.832  1.00  0.00           H  
HETATM   43  H11 UNL     1       0.944  -5.041  -0.827  1.00  0.00           H  
HETATM   44  H12 UNL     1      -1.949  -5.769  -1.538  1.00  0.00           H  
HETATM   45  H13 UNL     1      -2.757  -3.129  -0.152  1.00  0.00           H  
HETATM   46  H14 UNL     1      -2.122   1.221   0.520  1.00  0.00           H  
HETATM   47  H15 UNL     1      -3.300   1.707   2.577  1.00  0.00           H  
HETATM   48  H16 UNL     1      -4.812  -1.258   3.041  1.00  0.00           H  
HETATM   49  H17 UNL     1      -5.402   2.569   1.219  1.00  0.00           H  
HETATM   50  H18 UNL     1      -3.305   3.146  -0.292  1.00  0.00           H  
HETATM   51  H19 UNL     1      -4.938   2.064  -1.237  1.00  0.00           H  
HETATM   52  H20 UNL     1      -6.605   0.895  -0.741  1.00  0.00           H  
HETATM   53  H21 UNL     1      -3.906  -0.497  -1.231  1.00  0.00           H  
HETATM   54  H22 UNL     1      -1.922   0.744  -1.838  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   12
CONECT    3    4   33   34
CONECT    4    5   35   36
CONECT    5    6    6   11
CONECT    6    7   37
CONECT    7    8    8   38
CONECT    8    9   10
CONECT    9   39
CONECT   10   11   11   40
CONECT   11   41
CONECT   12   13   13   19
CONECT   13   14   15
CONECT   14   42
CONECT   15   16   16   43
CONECT   16   17   18
CONECT   17   44
CONECT   18   19   19   45
CONECT   19   20
CONECT   20   21
CONECT   21   22   31   46
CONECT   22   23
CONECT   23   24   27   47
CONECT   24   25   25   26
CONECT   26   48
CONECT   27   28   29   49
CONECT   28   50
CONECT   29   30   31   51
CONECT   30   52
CONECT   31   32   53
CONECT   32   54
END
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SMILES for HMDB0041768 (Phloretin 2'-O-glucuronide)

O[C@@H]1[C@@H](O)[C@H](OC2=CC(O)=CC(O)=C2C(=O)CCC2=CC=C(O)C=C2)O[C@@H]([C@H]1O)C(O)=O
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INCHI for HMDB0041768 (Phloretin 2'-O-glucuronide)

InChI=1S/C21H22O11/c22-10-4-1-9(2-5-10)3-6-12(24)15-13(25)7-11(23)8-14(15)31-21-18(28)16(26)17(27)19(32-21)20(29)30/h1-2,4-5,7-8,16-19,21-23,25-28H,3,6H2,(H,29,30)/t16-,17-,18+,19-,21+/m0/s1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
(2S,3S,4S,5R,6S)-6-{3,5-dihydroxy-2-[3-(4-hydroxyphenyl)propanoyl]phenoxy}-3,4,5-trihydroxyoxane-2-carboxylateHMDB
Chemical FormulaC21H22O11
Average Molecular Weight450.3928
Monoisotopic Molecular Weight450.116211546
IUPAC Name(2S,3S,4S,5R,6S)-6-{3,5-dihydroxy-2-[3-(4-hydroxyphenyl)propanoyl]phenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
Traditional Name(2S,3S,4S,5R,6S)-6-{3,5-dihydroxy-2-[3-(4-hydroxyphenyl)propanoyl]phenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
CAS Registry NumberNot Available
SMILES
O[C@@H]1[C@@H](O)[C@H](OC2=CC(O)=CC(O)=C2C(=O)CCC2=CC=C(O)C=C2)O[C@@H]([C@H]1O)C(O)=O
InChI Identifier
InChI=1S/C21H22O11/c22-10-4-1-9(2-5-10)3-6-12(24)15-13(25)7-11(23)8-14(15)31-21-18(28)16(26)17(27)19(32-21)20(29)30/h1-2,4-5,7-8,16-19,21-23,25-28H,3,6H2,(H,29,30)/t16-,17-,18+,19-,21+/m0/s1
InChI KeyYFJJAJIWPWXWJJ-ZFORQUDYSA-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.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassFlavonoids
Sub ClassFlavonoid glycosides
Direct ParentFlavonoid O-glycosides
Alternative Parents
Substituents
  • Flavonoid o-glycoside
  • 2'-hydroxy-dihydrochalcone
  • Phenolic glycoside
  • Linear 1,3-diarylpropanoid
  • Cinnamylphenol
  • 1-o-glucuronide
  • O-glucuronide
  • Glucuronic acid or derivatives
  • Alkyl-phenylketone
  • Hexose monosaccharide
  • Butyrophenone
  • Glycosyl compound
  • O-glycosyl compound
  • Phenylketone
  • Benzoyl
  • Phenoxy compound
  • Phenol ether
  • Resorcinol
  • Aryl alkyl ketone
  • Aryl ketone
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Beta-hydroxy acid
  • Monocyclic benzene moiety
  • Pyran
  • Hydroxy acid
  • Monosaccharide
  • Benzenoid
  • Oxane
  • Vinylogous acid
  • Ketone
  • Secondary alcohol
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Acetal
  • Oxacycle
  • Organoheterocyclic compound
  • Polyol
  • Organooxygen compound
  • Alcohol
  • Carbonyl group
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
Role
Biological role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility1.47 g/LALOGPS
logP1.4ALOGPS
logP1.3ChemAxon
logS-2.5ALOGPS
pKa (Strongest Acidic)2.82ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count11ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area194.21 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity105.72 m³·mol⁻¹ChemAxon
Polarizability42.33 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+203.80431661259
DarkChem[M-H]-197.22731661259
DeepCCS[M+H]+194.98430932474
DeepCCS[M-H]-192.58830932474
DeepCCS[M-2H]-225.530932474
DeepCCS[M+Na]+200.89730932474
AllCCS[M+H]+204.032859911
AllCCS[M+H-H2O]+201.732859911
AllCCS[M+NH4]+206.132859911
AllCCS[M+Na]+206.732859911
AllCCS[M-H]-199.732859911
AllCCS[M+Na-2H]-200.432859911
AllCCS[M+HCOO]-201.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Phloretin 2'-O-glucuronideO[C@@H]1[C@@H](O)[C@H](OC2=CC(O)=CC(O)=C2C(=O)CCC2=CC=C(O)C=C2)O[C@@H]([C@H]1O)C(O)=O5195.5Standard polar33892256
Phloretin 2'-O-glucuronideO[C@@H]1[C@@H](O)[C@H](OC2=CC(O)=CC(O)=C2C(=O)CCC2=CC=C(O)C=C2)O[C@@H]([C@H]1O)C(O)=O3728.4Standard non polar33892256
Phloretin 2'-O-glucuronideO[C@@H]1[C@@H](O)[C@H](OC2=CC(O)=CC(O)=C2C(=O)CCC2=CC=C(O)C=C2)O[C@@H]([C@H]1O)C(O)=O4194.6Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Phloretin 2'-O-glucuronide,1TMS,isomer #1C[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](OC2=CC(O)=CC(O)=C2C(=O)CCC2=CC=C(O)C=C2)O[C@H](C(=O)O)[C@H]1O3919.0Semi standard non polar33892256
Phloretin 2'-O-glucuronide,1TMS,isomer #2C[Si](C)(C)O[C@H]1[C@H](OC2=CC(O)=CC(O)=C2C(=O)CCC2=CC=C(O)C=C2)O[C@H](C(=O)O)[C@@H](O)[C@@H]1O3932.3Semi standard non polar33892256
Phloretin 2'-O-glucuronide,1TMS,isomer #3C[Si](C)(C)OC1=CC(O)=C(C(=O)CCC2=CC=C(O)C=C2)C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)=C13900.4Semi standard non polar33892256
Phloretin 2'-O-glucuronide,1TMS,isomer #4C[Si](C)(C)OC1=CC(O)=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)=C1C(=O)CCC1=CC=C(O)C=C13947.1Semi standard non polar33892256
Phloretin 2'-O-glucuronide,1TMS,isomer #5C[Si](C)(C)OC1=CC=C(CCC(=O)C2=C(O)C=C(O)C=C2O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)C=C13876.7Semi standard non polar33892256
Phloretin 2'-O-glucuronide,1TMS,isomer #6C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC(O)=CC(O)=C2C(=O)CCC2=CC=C(O)C=C2)[C@H](O)[C@H]1O3933.9Semi standard non polar33892256
Phloretin 2'-O-glucuronide,1TMS,isomer #7C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(O)=CC(O)=C2C(=O)CCC2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O3888.6Semi standard non polar33892256
Phloretin 2'-O-glucuronide,2TMS,isomer #1C[Si](C)(C)O[C@H]1[C@H](O)[C@@H](C(=O)O)O[C@@H](OC2=CC(O)=CC(O)=C2C(=O)CCC2=CC=C(O)C=C2)[C@@H]1O[Si](C)(C)C3861.5Semi standard non polar33892256
Phloretin 2'-O-glucuronide,2TMS,isomer #10C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(O)=CC(O)=C2C(=O)CCC2=CC=C(O)C=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O3837.3Semi standard non polar33892256
Phloretin 2'-O-glucuronide,2TMS,isomer #11C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC(O)=CC(O)=C2C(=O)CCC2=CC=C(O)C=C2)[C@H](O[Si](C)(C)C)[C@H]1O3880.7Semi standard non polar33892256
Phloretin 2'-O-glucuronide,2TMS,isomer #12C[Si](C)(C)OC1=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)=C(C(=O)CCC2=CC=C(O)C=C2)C(O[Si](C)(C)C)=C13825.2Semi standard non polar33892256
Phloretin 2'-O-glucuronide,2TMS,isomer #13C[Si](C)(C)OC1=CC=C(CCC(=O)C2=C(O)C=C(O[Si](C)(C)C)C=C2O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)C=C13797.5Semi standard non polar33892256
Phloretin 2'-O-glucuronide,2TMS,isomer #14C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(O[Si](C)(C)C)=CC(O)=C2C(=O)CCC2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O3802.1Semi standard non polar33892256
Phloretin 2'-O-glucuronide,2TMS,isomer #15C[Si](C)(C)OC1=CC(O)=C(C(=O)CCC2=CC=C(O)C=C2)C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=C13820.7Semi standard non polar33892256
Phloretin 2'-O-glucuronide,2TMS,isomer #16C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(O)=CC(O[Si](C)(C)C)=C2C(=O)CCC2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O3852.2Semi standard non polar33892256
Phloretin 2'-O-glucuronide,2TMS,isomer #17C[Si](C)(C)OC1=CC(O)=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=C1C(=O)CCC1=CC=C(O)C=C13903.9Semi standard non polar33892256
Phloretin 2'-O-glucuronide,2TMS,isomer #18C[Si](C)(C)OC1=CC=C(CCC(=O)C2=C(O[Si](C)(C)C)C=C(O)C=C2O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)C=C13831.4Semi standard non polar33892256
Phloretin 2'-O-glucuronide,2TMS,isomer #19C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(O)=CC(O)=C2C(=O)CCC2=CC=C(O[Si](C)(C)C)C=C2)[C@H](O)[C@@H](O)[C@@H]1O3779.3Semi standard non polar33892256
Phloretin 2'-O-glucuronide,2TMS,isomer #2C[Si](C)(C)OC1=CC(O)=C(C(=O)CCC2=CC=C(O)C=C2)C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=C13794.0Semi standard non polar33892256
Phloretin 2'-O-glucuronide,2TMS,isomer #20C[Si](C)(C)OC1=CC=C(CCC(=O)C2=C(O)C=C(O)C=C2O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C=C13800.8Semi standard non polar33892256
Phloretin 2'-O-glucuronide,2TMS,isomer #21C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(O)=CC(O)=C2C(=O)CCC2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C3849.0Semi standard non polar33892256
Phloretin 2'-O-glucuronide,2TMS,isomer #3C[Si](C)(C)OC1=CC(O)=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=C1C(=O)CCC1=CC=C(O)C=C13883.6Semi standard non polar33892256
Phloretin 2'-O-glucuronide,2TMS,isomer #4C[Si](C)(C)OC1=CC=C(CCC(=O)C2=C(O)C=C(O)C=C2O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C=C13783.6Semi standard non polar33892256
Phloretin 2'-O-glucuronide,2TMS,isomer #5C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(O)=CC(O)=C2C(=O)CCC2=CC=C(O)C=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O3817.9Semi standard non polar33892256
Phloretin 2'-O-glucuronide,2TMS,isomer #6C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC(O)=CC(O)=C2C(=O)CCC2=CC=C(O)C=C2)[C@H](O)[C@H]1O[Si](C)(C)C3879.8Semi standard non polar33892256
Phloretin 2'-O-glucuronide,2TMS,isomer #7C[Si](C)(C)OC1=CC(O)=C(C(=O)CCC2=CC=C(O)C=C2)C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=C13814.5Semi standard non polar33892256
Phloretin 2'-O-glucuronide,2TMS,isomer #8C[Si](C)(C)OC1=CC(O)=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=C1C(=O)CCC1=CC=C(O)C=C13893.1Semi standard non polar33892256
Phloretin 2'-O-glucuronide,2TMS,isomer #9C[Si](C)(C)OC1=CC=C(CCC(=O)C2=C(O)C=C(O)C=C2O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C=C13794.1Semi standard non polar33892256
Phloretin 2'-O-glucuronide,3TMS,isomer #1C[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C)[C@H](OC2=CC(O)=CC(O)=C2C(=O)CCC2=CC=C(O)C=C2)O[C@H](C(=O)O)[C@H]1O[Si](C)(C)C3827.0Semi standard non polar33892256
Phloretin 2'-O-glucuronide,3TMS,isomer #10C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(O)=CC(O[Si](C)(C)C)=C2C(=O)CCC2=CC=C(O)C=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O3801.9Semi standard non polar33892256
Phloretin 2'-O-glucuronide,3TMS,isomer #11C[Si](C)(C)OC1=CC(O)=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)=C1C(=O)CCC1=CC=C(O)C=C13852.4Semi standard non polar33892256
Phloretin 2'-O-glucuronide,3TMS,isomer #12C[Si](C)(C)OC1=CC=C(CCC(=O)C2=C(O[Si](C)(C)C)C=C(O)C=C2O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C=C13783.1Semi standard non polar33892256
Phloretin 2'-O-glucuronide,3TMS,isomer #13C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(O)=CC(O)=C2C(=O)CCC2=CC=C(O[Si](C)(C)C)C=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O3724.8Semi standard non polar33892256
Phloretin 2'-O-glucuronide,3TMS,isomer #14C[Si](C)(C)OC1=CC=C(CCC(=O)C2=C(O)C=C(O)C=C2O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)C=C13764.4Semi standard non polar33892256
Phloretin 2'-O-glucuronide,3TMS,isomer #15C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(O)=CC(O)=C2C(=O)CCC2=CC=C(O)C=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C3812.3Semi standard non polar33892256
Phloretin 2'-O-glucuronide,3TMS,isomer #16C[Si](C)(C)OC1=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=C(C(=O)CCC2=CC=C(O)C=C2)C(O[Si](C)(C)C)=C13783.3Semi standard non polar33892256
Phloretin 2'-O-glucuronide,3TMS,isomer #17C[Si](C)(C)OC1=CC=C(CCC(=O)C2=C(O)C=C(O[Si](C)(C)C)C=C2O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C=C13764.7Semi standard non polar33892256
Phloretin 2'-O-glucuronide,3TMS,isomer #18C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(O[Si](C)(C)C)=CC(O)=C2C(=O)CCC2=CC=C(O)C=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O3779.5Semi standard non polar33892256
Phloretin 2'-O-glucuronide,3TMS,isomer #19C[Si](C)(C)OC1=CC(O)=C(C(=O)CCC2=CC=C(O)C=C2)C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)=C13776.2Semi standard non polar33892256
Phloretin 2'-O-glucuronide,3TMS,isomer #2C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(O)=CC(O)=C2C(=O)CCC2=CC=C(O)C=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O3800.0Semi standard non polar33892256
Phloretin 2'-O-glucuronide,3TMS,isomer #20C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(O)=CC(O[Si](C)(C)C)=C2C(=O)CCC2=CC=C(O)C=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O3838.9Semi standard non polar33892256
Phloretin 2'-O-glucuronide,3TMS,isomer #21C[Si](C)(C)OC1=CC(O)=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)=C1C(=O)CCC1=CC=C(O)C=C13858.9Semi standard non polar33892256
Phloretin 2'-O-glucuronide,3TMS,isomer #22C[Si](C)(C)OC1=CC=C(CCC(=O)C2=C(O[Si](C)(C)C)C=C(O)C=C2O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C=C13800.4Semi standard non polar33892256
Phloretin 2'-O-glucuronide,3TMS,isomer #23C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(O)=CC(O)=C2C(=O)CCC2=CC=C(O[Si](C)(C)C)C=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O3760.1Semi standard non polar33892256
Phloretin 2'-O-glucuronide,3TMS,isomer #24C[Si](C)(C)OC1=CC=C(CCC(=O)C2=C(O)C=C(O)C=C2O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)C=C13769.3Semi standard non polar33892256
Phloretin 2'-O-glucuronide,3TMS,isomer #25C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(O)=CC(O)=C2C(=O)CCC2=CC=C(O)C=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C3831.8Semi standard non polar33892256
Phloretin 2'-O-glucuronide,3TMS,isomer #26C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C2C(=O)CCC2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O3780.1Semi standard non polar33892256
Phloretin 2'-O-glucuronide,3TMS,isomer #27C[Si](C)(C)OC1=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=C(C(=O)CCC2=CC=C(O)C=C2)C(O[Si](C)(C)C)=C13793.9Semi standard non polar33892256
Phloretin 2'-O-glucuronide,3TMS,isomer #28C[Si](C)(C)OC1=CC=C(CCC(=O)C2=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C2O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)C=C13783.5Semi standard non polar33892256
Phloretin 2'-O-glucuronide,3TMS,isomer #29C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(O[Si](C)(C)C)=CC(O)=C2C(=O)CCC2=CC=C(O[Si](C)(C)C)C=C2)[C@H](O)[C@@H](O)[C@@H]1O3758.6Semi standard non polar33892256
Phloretin 2'-O-glucuronide,3TMS,isomer #3C[Si](C)(C)OC1=CC(O)=C(C(=O)CCC2=CC=C(O)C=C2)C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=C13763.5Semi standard non polar33892256
Phloretin 2'-O-glucuronide,3TMS,isomer #30C[Si](C)(C)OC1=CC=C(CCC(=O)C2=C(O)C=C(O[Si](C)(C)C)C=C2O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C=C13769.6Semi standard non polar33892256
Phloretin 2'-O-glucuronide,3TMS,isomer #31C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(O[Si](C)(C)C)=CC(O)=C2C(=O)CCC2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C3787.2Semi standard non polar33892256
Phloretin 2'-O-glucuronide,3TMS,isomer #32C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(O)=CC(O[Si](C)(C)C)=C2C(=O)CCC2=CC=C(O[Si](C)(C)C)C=C2)[C@H](O)[C@@H](O)[C@@H]1O3783.5Semi standard non polar33892256
Phloretin 2'-O-glucuronide,3TMS,isomer #33C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(O)=CC(O[Si](C)(C)C)=C2C(=O)CCC2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C3843.2Semi standard non polar33892256
Phloretin 2'-O-glucuronide,3TMS,isomer #34C[Si](C)(C)OC1=CC=C(CCC(=O)C2=C(O[Si](C)(C)C)C=C(O)C=C2O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C=C13810.9Semi standard non polar33892256
Phloretin 2'-O-glucuronide,3TMS,isomer #35C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(O)=CC(O)=C2C(=O)CCC2=CC=C(O[Si](C)(C)C)C=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C3768.4Semi standard non polar33892256
Phloretin 2'-O-glucuronide,3TMS,isomer #4C[Si](C)(C)OC1=CC(O)=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=C1C(=O)CCC1=CC=C(O)C=C13842.7Semi standard non polar33892256
Phloretin 2'-O-glucuronide,3TMS,isomer #5C[Si](C)(C)OC1=CC=C(CCC(=O)C2=C(O)C=C(O)C=C2O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C13762.8Semi standard non polar33892256
Phloretin 2'-O-glucuronide,3TMS,isomer #6C[Si](C)(C)OC1=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=C(C(=O)CCC2=CC=C(O)C=C2)C(O[Si](C)(C)C)=C13762.7Semi standard non polar33892256
Phloretin 2'-O-glucuronide,3TMS,isomer #7C[Si](C)(C)OC1=CC=C(CCC(=O)C2=C(O)C=C(O[Si](C)(C)C)C=C2O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C=C13753.8Semi standard non polar33892256
Phloretin 2'-O-glucuronide,3TMS,isomer #8C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(O[Si](C)(C)C)=CC(O)=C2C(=O)CCC2=CC=C(O)C=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O3737.6Semi standard non polar33892256
Phloretin 2'-O-glucuronide,3TMS,isomer #9C[Si](C)(C)OC1=CC(O)=C(C(=O)CCC2=CC=C(O)C=C2)C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)=C13770.6Semi standard non polar33892256
Phloretin 2'-O-glucuronide,4TMS,isomer #1C[Si](C)(C)OC1=CC(O)=C(C(=O)CCC2=CC=C(O)C=C2)C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=C13751.3Semi standard non polar33892256
Phloretin 2'-O-glucuronide,4TMS,isomer #10C[Si](C)(C)OC1=CC=C(CCC(=O)C2=C(O[Si](C)(C)C)C=C(O)C=C2O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C13781.6Semi standard non polar33892256
Phloretin 2'-O-glucuronide,4TMS,isomer #11C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C2C(=O)CCC2=CC=C(O)C=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O3740.2Semi standard non polar33892256
Phloretin 2'-O-glucuronide,4TMS,isomer #12C[Si](C)(C)OC1=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)=C(C(=O)CCC2=CC=C(O)C=C2)C(O[Si](C)(C)C)=C13761.0Semi standard non polar33892256
Phloretin 2'-O-glucuronide,4TMS,isomer #13C[Si](C)(C)OC1=CC=C(CCC(=O)C2=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C2O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C=C13779.2Semi standard non polar33892256
Phloretin 2'-O-glucuronide,4TMS,isomer #14C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(O[Si](C)(C)C)=CC(O)=C2C(=O)CCC2=CC=C(O[Si](C)(C)C)C=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O3742.4Semi standard non polar33892256
Phloretin 2'-O-glucuronide,4TMS,isomer #15C[Si](C)(C)OC1=CC=C(CCC(=O)C2=C(O)C=C(O[Si](C)(C)C)C=C2O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)C=C13761.8Semi standard non polar33892256
Phloretin 2'-O-glucuronide,4TMS,isomer #16C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(O[Si](C)(C)C)=CC(O)=C2C(=O)CCC2=CC=C(O)C=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C3742.4Semi standard non polar33892256
Phloretin 2'-O-glucuronide,4TMS,isomer #17C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(O)=CC(O[Si](C)(C)C)=C2C(=O)CCC2=CC=C(O[Si](C)(C)C)C=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O3749.2Semi standard non polar33892256
Phloretin 2'-O-glucuronide,4TMS,isomer #18C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(O)=CC(O[Si](C)(C)C)=C2C(=O)CCC2=CC=C(O)C=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C3794.0Semi standard non polar33892256
Phloretin 2'-O-glucuronide,4TMS,isomer #19C[Si](C)(C)OC1=CC=C(CCC(=O)C2=C(O[Si](C)(C)C)C=C(O)C=C2O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)C=C13790.5Semi standard non polar33892256
Phloretin 2'-O-glucuronide,4TMS,isomer #2C[Si](C)(C)OC1=CC(O)=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=C1C(=O)CCC1=CC=C(O)C=C13811.8Semi standard non polar33892256
Phloretin 2'-O-glucuronide,4TMS,isomer #20C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(O)=CC(O)=C2C(=O)CCC2=CC=C(O[Si](C)(C)C)C=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C3743.3Semi standard non polar33892256
Phloretin 2'-O-glucuronide,4TMS,isomer #21C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C2C(=O)CCC2=CC=C(O)C=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O3766.2Semi standard non polar33892256
Phloretin 2'-O-glucuronide,4TMS,isomer #22C[Si](C)(C)OC1=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)=C(C(=O)CCC2=CC=C(O)C=C2)C(O[Si](C)(C)C)=C13760.1Semi standard non polar33892256
Phloretin 2'-O-glucuronide,4TMS,isomer #23C[Si](C)(C)OC1=CC=C(CCC(=O)C2=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C2O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C=C13779.8Semi standard non polar33892256
Phloretin 2'-O-glucuronide,4TMS,isomer #24C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(O[Si](C)(C)C)=CC(O)=C2C(=O)CCC2=CC=C(O[Si](C)(C)C)C=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O3761.8Semi standard non polar33892256
Phloretin 2'-O-glucuronide,4TMS,isomer #25C[Si](C)(C)OC1=CC=C(CCC(=O)C2=C(O)C=C(O[Si](C)(C)C)C=C2O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)C=C13762.6Semi standard non polar33892256
Phloretin 2'-O-glucuronide,4TMS,isomer #26C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(O[Si](C)(C)C)=CC(O)=C2C(=O)CCC2=CC=C(O)C=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C3767.9Semi standard non polar33892256
Phloretin 2'-O-glucuronide,4TMS,isomer #27C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(O)=CC(O[Si](C)(C)C)=C2C(=O)CCC2=CC=C(O[Si](C)(C)C)C=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O3777.2Semi standard non polar33892256
Phloretin 2'-O-glucuronide,4TMS,isomer #28C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(O)=CC(O[Si](C)(C)C)=C2C(=O)CCC2=CC=C(O)C=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C3824.6Semi standard non polar33892256
Phloretin 2'-O-glucuronide,4TMS,isomer #29C[Si](C)(C)OC1=CC=C(CCC(=O)C2=C(O[Si](C)(C)C)C=C(O)C=C2O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)C=C13786.6Semi standard non polar33892256
Phloretin 2'-O-glucuronide,4TMS,isomer #3C[Si](C)(C)OC1=CC=C(CCC(=O)C2=C(O)C=C(O)C=C2O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C13760.3Semi standard non polar33892256
Phloretin 2'-O-glucuronide,4TMS,isomer #30C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(O)=CC(O)=C2C(=O)CCC2=CC=C(O[Si](C)(C)C)C=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C3766.3Semi standard non polar33892256
Phloretin 2'-O-glucuronide,4TMS,isomer #31C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C2C(=O)CCC2=CC=C(O[Si](C)(C)C)C=C2)[C@H](O)[C@@H](O)[C@@H]1O3772.6Semi standard non polar33892256
Phloretin 2'-O-glucuronide,4TMS,isomer #32C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C2C(=O)CCC2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C3778.0Semi standard non polar33892256
Phloretin 2'-O-glucuronide,4TMS,isomer #33C[Si](C)(C)OC1=CC=C(CCC(=O)C2=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C2O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C=C13789.9Semi standard non polar33892256
Phloretin 2'-O-glucuronide,4TMS,isomer #34C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(O[Si](C)(C)C)=CC(O)=C2C(=O)CCC2=CC=C(O[Si](C)(C)C)C=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C3758.7Semi standard non polar33892256
Phloretin 2'-O-glucuronide,4TMS,isomer #35C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(O)=CC(O[Si](C)(C)C)=C2C(=O)CCC2=CC=C(O[Si](C)(C)C)C=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C3784.2Semi standard non polar33892256
Phloretin 2'-O-glucuronide,4TMS,isomer #4C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(O)=CC(O)=C2C(=O)CCC2=CC=C(O)C=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C3820.4Semi standard non polar33892256
Phloretin 2'-O-glucuronide,4TMS,isomer #5C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(O[Si](C)(C)C)=CC(O)=C2C(=O)CCC2=CC=C(O)C=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O3736.6Semi standard non polar33892256
Phloretin 2'-O-glucuronide,4TMS,isomer #6C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(O)=CC(O[Si](C)(C)C)=C2C(=O)CCC2=CC=C(O)C=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O3788.3Semi standard non polar33892256
Phloretin 2'-O-glucuronide,4TMS,isomer #7C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(O)=CC(O)=C2C(=O)CCC2=CC=C(O[Si](C)(C)C)C=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O3736.7Semi standard non polar33892256
Phloretin 2'-O-glucuronide,4TMS,isomer #8C[Si](C)(C)OC1=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=C(C(=O)CCC2=CC=C(O)C=C2)C(O[Si](C)(C)C)=C13745.8Semi standard non polar33892256
Phloretin 2'-O-glucuronide,4TMS,isomer #9C[Si](C)(C)OC1=CC=C(CCC(=O)C2=C(O)C=C(O[Si](C)(C)C)C=C2O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C13758.3Semi standard non polar33892256
Phloretin 2'-O-glucuronide,5TMS,isomer #1C[Si](C)(C)OC1=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=C(C(=O)CCC2=CC=C(O)C=C2)C(O[Si](C)(C)C)=C13762.8Semi standard non polar33892256
Phloretin 2'-O-glucuronide,5TMS,isomer #10C[Si](C)(C)OC1=CC=C(CCC(=O)C2=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C2O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C13781.9Semi standard non polar33892256
Phloretin 2'-O-glucuronide,5TMS,isomer #11C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C2C(=O)CCC2=CC=C(O[Si](C)(C)C)C=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O3773.5Semi standard non polar33892256
Phloretin 2'-O-glucuronide,5TMS,isomer #12C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C2C(=O)CCC2=CC=C(O)C=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C3744.0Semi standard non polar33892256
Phloretin 2'-O-glucuronide,5TMS,isomer #13C[Si](C)(C)OC1=CC=C(CCC(=O)C2=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C2O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)C=C13794.2Semi standard non polar33892256
Phloretin 2'-O-glucuronide,5TMS,isomer #14C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(O[Si](C)(C)C)=CC(O)=C2C(=O)CCC2=CC=C(O[Si](C)(C)C)C=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C3753.8Semi standard non polar33892256
Phloretin 2'-O-glucuronide,5TMS,isomer #15C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(O)=CC(O[Si](C)(C)C)=C2C(=O)CCC2=CC=C(O[Si](C)(C)C)C=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C3762.3Semi standard non polar33892256
Phloretin 2'-O-glucuronide,5TMS,isomer #16C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C2C(=O)CCC2=CC=C(O[Si](C)(C)C)C=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O3787.8Semi standard non polar33892256
Phloretin 2'-O-glucuronide,5TMS,isomer #17C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C2C(=O)CCC2=CC=C(O)C=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C3767.0Semi standard non polar33892256
Phloretin 2'-O-glucuronide,5TMS,isomer #18C[Si](C)(C)OC1=CC=C(CCC(=O)C2=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C2O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)C=C13795.3Semi standard non polar33892256
Phloretin 2'-O-glucuronide,5TMS,isomer #19C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(O[Si](C)(C)C)=CC(O)=C2C(=O)CCC2=CC=C(O[Si](C)(C)C)C=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C3776.1Semi standard non polar33892256
Phloretin 2'-O-glucuronide,5TMS,isomer #2C[Si](C)(C)OC1=CC=C(CCC(=O)C2=C(O)C=C(O[Si](C)(C)C)C=C2O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C13774.5Semi standard non polar33892256
Phloretin 2'-O-glucuronide,5TMS,isomer #20C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(O)=CC(O[Si](C)(C)C)=C2C(=O)CCC2=CC=C(O[Si](C)(C)C)C=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C3786.7Semi standard non polar33892256
Phloretin 2'-O-glucuronide,5TMS,isomer #21C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C2C(=O)CCC2=CC=C(O[Si](C)(C)C)C=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C3787.8Semi standard non polar33892256
Phloretin 2'-O-glucuronide,5TMS,isomer #3C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(O[Si](C)(C)C)=CC(O)=C2C(=O)CCC2=CC=C(O)C=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C3768.2Semi standard non polar33892256
Phloretin 2'-O-glucuronide,5TMS,isomer #4C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(O)=CC(O[Si](C)(C)C)=C2C(=O)CCC2=CC=C(O)C=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C3813.4Semi standard non polar33892256
Phloretin 2'-O-glucuronide,5TMS,isomer #5C[Si](C)(C)OC1=CC=C(CCC(=O)C2=C(O[Si](C)(C)C)C=C(O)C=C2O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C13799.2Semi standard non polar33892256
Phloretin 2'-O-glucuronide,5TMS,isomer #6C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(O)=CC(O)=C2C(=O)CCC2=CC=C(O[Si](C)(C)C)C=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C3778.7Semi standard non polar33892256
Phloretin 2'-O-glucuronide,5TMS,isomer #7C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C2C(=O)CCC2=CC=C(O)C=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O3740.4Semi standard non polar33892256
Phloretin 2'-O-glucuronide,5TMS,isomer #8C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(O[Si](C)(C)C)=CC(O)=C2C(=O)CCC2=CC=C(O[Si](C)(C)C)C=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O3751.6Semi standard non polar33892256
Phloretin 2'-O-glucuronide,5TMS,isomer #9C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(O)=CC(O[Si](C)(C)C)=C2C(=O)CCC2=CC=C(O[Si](C)(C)C)C=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O3760.6Semi standard non polar33892256
Phloretin 2'-O-glucuronide,6TMS,isomer #1C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C2C(=O)CCC2=CC=C(O)C=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C3762.1Semi standard non polar33892256
Phloretin 2'-O-glucuronide,6TMS,isomer #2C[Si](C)(C)OC1=CC=C(CCC(=O)C2=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C2O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C13806.5Semi standard non polar33892256
Phloretin 2'-O-glucuronide,6TMS,isomer #3C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(O[Si](C)(C)C)=CC(O)=C2C(=O)CCC2=CC=C(O[Si](C)(C)C)C=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C3774.9Semi standard non polar33892256
Phloretin 2'-O-glucuronide,6TMS,isomer #4C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(O)=CC(O[Si](C)(C)C)=C2C(=O)CCC2=CC=C(O[Si](C)(C)C)C=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C3797.7Semi standard non polar33892256
Phloretin 2'-O-glucuronide,6TMS,isomer #5C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C2C(=O)CCC2=CC=C(O[Si](C)(C)C)C=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O3776.6Semi standard non polar33892256
Phloretin 2'-O-glucuronide,6TMS,isomer #6C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C2C(=O)CCC2=CC=C(O[Si](C)(C)C)C=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C3780.9Semi standard non polar33892256
Phloretin 2'-O-glucuronide,6TMS,isomer #7C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C2C(=O)CCC2=CC=C(O[Si](C)(C)C)C=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C3798.5Semi standard non polar33892256
Phloretin 2'-O-glucuronide,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](OC2=CC(O)=CC(O)=C2C(=O)CCC2=CC=C(O)C=C2)O[C@H](C(=O)O)[C@H]1O4143.9Semi standard non polar33892256
Phloretin 2'-O-glucuronide,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)O[C@H]1[C@H](OC2=CC(O)=CC(O)=C2C(=O)CCC2=CC=C(O)C=C2)O[C@H](C(=O)O)[C@@H](O)[C@@H]1O4153.2Semi standard non polar33892256
Phloretin 2'-O-glucuronide,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC1=CC(O)=C(C(=O)CCC2=CC=C(O)C=C2)C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)=C14132.3Semi standard non polar33892256
Phloretin 2'-O-glucuronide,1TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC1=CC(O)=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)=C1C(=O)CCC1=CC=C(O)C=C14181.9Semi standard non polar33892256
Phloretin 2'-O-glucuronide,1TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC1=CC=C(CCC(=O)C2=C(O)C=C(O)C=C2O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)C=C14109.7Semi standard non polar33892256
Phloretin 2'-O-glucuronide,1TBDMS,isomer #6CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC(O)=CC(O)=C2C(=O)CCC2=CC=C(O)C=C2)[C@H](O)[C@H]1O4155.9Semi standard non polar33892256
Phloretin 2'-O-glucuronide,1TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(O)=CC(O)=C2C(=O)CCC2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O4167.1Semi standard non polar33892256
Phloretin 2'-O-glucuronide,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[C@@H](C(=O)O)O[C@@H](OC2=CC(O)=CC(O)=C2C(=O)CCC2=CC=C(O)C=C2)[C@@H]1O[Si](C)(C)C(C)(C)C4243.8Semi standard non polar33892256
Phloretin 2'-O-glucuronide,2TBDMS,isomer #10CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(O)=CC(O)=C2C(=O)CCC2=CC=C(O)C=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O4289.3Semi standard non polar33892256
Phloretin 2'-O-glucuronide,2TBDMS,isomer #11CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC(O)=CC(O)=C2C(=O)CCC2=CC=C(O)C=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O4254.5Semi standard non polar33892256
Phloretin 2'-O-glucuronide,2TBDMS,isomer #12CC(C)(C)[Si](C)(C)OC1=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)=C(C(=O)CCC2=CC=C(O)C=C2)C(O[Si](C)(C)C(C)(C)C)=C14285.1Semi standard non polar33892256
Phloretin 2'-O-glucuronide,2TBDMS,isomer #13CC(C)(C)[Si](C)(C)OC1=CC=C(CCC(=O)C2=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C2O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)C=C14301.6Semi standard non polar33892256
Phloretin 2'-O-glucuronide,2TBDMS,isomer #14CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C2C(=O)CCC2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O4284.3Semi standard non polar33892256
Phloretin 2'-O-glucuronide,2TBDMS,isomer #15CC(C)(C)[Si](C)(C)OC1=CC(O)=C(C(=O)CCC2=CC=C(O)C=C2)C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)=C14250.0Semi standard non polar33892256
Phloretin 2'-O-glucuronide,2TBDMS,isomer #16CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)CCC2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O4305.5Semi standard non polar33892256
Phloretin 2'-O-glucuronide,2TBDMS,isomer #17CC(C)(C)[Si](C)(C)OC1=CC(O)=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)=C1C(=O)CCC1=CC=C(O)C=C14287.1Semi standard non polar33892256
Phloretin 2'-O-glucuronide,2TBDMS,isomer #18CC(C)(C)[Si](C)(C)OC1=CC=C(CCC(=O)C2=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C2O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)C=C14295.6Semi standard non polar33892256
Phloretin 2'-O-glucuronide,2TBDMS,isomer #19CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(O)=CC(O)=C2C(=O)CCC2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)[C@H](O)[C@@H](O)[C@@H]1O4278.3Semi standard non polar33892256
Phloretin 2'-O-glucuronide,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1=CC(O)=C(C(=O)CCC2=CC=C(O)C=C2)C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)=C14237.8Semi standard non polar33892256
Phloretin 2'-O-glucuronide,2TBDMS,isomer #20CC(C)(C)[Si](C)(C)OC1=CC=C(CCC(=O)C2=C(O)C=C(O)C=C2O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)C=C14241.7Semi standard non polar33892256
Phloretin 2'-O-glucuronide,2TBDMS,isomer #21CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(O)=CC(O)=C2C(=O)CCC2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C4291.7Semi standard non polar33892256
Phloretin 2'-O-glucuronide,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC1=CC(O)=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)=C1C(=O)CCC1=CC=C(O)C=C14269.8Semi standard non polar33892256
Phloretin 2'-O-glucuronide,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC1=CC=C(CCC(=O)C2=C(O)C=C(O)C=C2O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C=C14228.3Semi standard non polar33892256
Phloretin 2'-O-glucuronide,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(O)=CC(O)=C2C(=O)CCC2=CC=C(O)C=C2)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O4254.1Semi standard non polar33892256
Phloretin 2'-O-glucuronide,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC(O)=CC(O)=C2C(=O)CCC2=CC=C(O)C=C2)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C4249.0Semi standard non polar33892256
Phloretin 2'-O-glucuronide,2TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC1=CC(O)=C(C(=O)CCC2=CC=C(O)C=C2)C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)=C14249.6Semi standard non polar33892256
Phloretin 2'-O-glucuronide,2TBDMS,isomer #8CC(C)(C)[Si](C)(C)OC1=CC(O)=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)=C1C(=O)CCC1=CC=C(O)C=C14287.8Semi standard non polar33892256
Phloretin 2'-O-glucuronide,2TBDMS,isomer #9CC(C)(C)[Si](C)(C)OC1=CC=C(CCC(=O)C2=C(O)C=C(O)C=C2O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C=C14244.6Semi standard non polar33892256
Phloretin 2'-O-glucuronide,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](OC2=CC(O)=CC(O)=C2C(=O)CCC2=CC=C(O)C=C2)O[C@H](C(=O)O)[C@H]1O[Si](C)(C)C(C)(C)C4351.8Semi standard non polar33892256
Phloretin 2'-O-glucuronide,3TBDMS,isomer #10CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)CCC2=CC=C(O)C=C2)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O4396.1Semi standard non polar33892256
Phloretin 2'-O-glucuronide,3TBDMS,isomer #11CC(C)(C)[Si](C)(C)OC1=CC(O)=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)=C1C(=O)CCC1=CC=C(O)C=C14380.1Semi standard non polar33892256
Phloretin 2'-O-glucuronide,3TBDMS,isomer #12CC(C)(C)[Si](C)(C)OC1=CC=C(CCC(=O)C2=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C2O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C=C14439.7Semi standard non polar33892256
Phloretin 2'-O-glucuronide,3TBDMS,isomer #13CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(O)=CC(O)=C2C(=O)CCC2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O4384.7Semi standard non polar33892256
Phloretin 2'-O-glucuronide,3TBDMS,isomer #14CC(C)(C)[Si](C)(C)OC1=CC=C(CCC(=O)C2=C(O)C=C(O)C=C2O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C=C14378.9Semi standard non polar33892256
Phloretin 2'-O-glucuronide,3TBDMS,isomer #15CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(O)=CC(O)=C2C(=O)CCC2=CC=C(O)C=C2)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C4366.0Semi standard non polar33892256
Phloretin 2'-O-glucuronide,3TBDMS,isomer #16CC(C)(C)[Si](C)(C)OC1=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)=C(C(=O)CCC2=CC=C(O)C=C2)C(O[Si](C)(C)C(C)(C)C)=C14429.3Semi standard non polar33892256
Phloretin 2'-O-glucuronide,3TBDMS,isomer #17CC(C)(C)[Si](C)(C)OC1=CC=C(CCC(=O)C2=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C2O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C=C14491.6Semi standard non polar33892256
Phloretin 2'-O-glucuronide,3TBDMS,isomer #18CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C2C(=O)CCC2=CC=C(O)C=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O4434.4Semi standard non polar33892256
Phloretin 2'-O-glucuronide,3TBDMS,isomer #19CC(C)(C)[Si](C)(C)OC1=CC(O)=C(C(=O)CCC2=CC=C(O)C=C2)C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)=C14389.8Semi standard non polar33892256
Phloretin 2'-O-glucuronide,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(O)=CC(O)=C2C(=O)CCC2=CC=C(O)C=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O4356.2Semi standard non polar33892256
Phloretin 2'-O-glucuronide,3TBDMS,isomer #20CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)CCC2=CC=C(O)C=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O4432.9Semi standard non polar33892256
Phloretin 2'-O-glucuronide,3TBDMS,isomer #21CC(C)(C)[Si](C)(C)OC1=CC(O)=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)=C1C(=O)CCC1=CC=C(O)C=C14379.4Semi standard non polar33892256
Phloretin 2'-O-glucuronide,3TBDMS,isomer #22CC(C)(C)[Si](C)(C)OC1=CC=C(CCC(=O)C2=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C2O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C=C14448.1Semi standard non polar33892256
Phloretin 2'-O-glucuronide,3TBDMS,isomer #23CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(O)=CC(O)=C2C(=O)CCC2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O4420.1Semi standard non polar33892256
Phloretin 2'-O-glucuronide,3TBDMS,isomer #24CC(C)(C)[Si](C)(C)OC1=CC=C(CCC(=O)C2=C(O)C=C(O)C=C2O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C=C14381.3Semi standard non polar33892256
Phloretin 2'-O-glucuronide,3TBDMS,isomer #25CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(O)=CC(O)=C2C(=O)CCC2=CC=C(O)C=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C4400.0Semi standard non polar33892256
Phloretin 2'-O-glucuronide,3TBDMS,isomer #26CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)CCC2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O4458.8Semi standard non polar33892256
Phloretin 2'-O-glucuronide,3TBDMS,isomer #27CC(C)(C)[Si](C)(C)OC1=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)=C(C(=O)CCC2=CC=C(O)C=C2)C(O[Si](C)(C)C(C)(C)C)=C14432.4Semi standard non polar33892256
Phloretin 2'-O-glucuronide,3TBDMS,isomer #28CC(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=C2O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)C=C14523.9Semi standard non polar33892256
Phloretin 2'-O-glucuronide,3TBDMS,isomer #29CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C2C(=O)CCC2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)[C@H](O)[C@@H](O)[C@@H]1O4501.2Semi standard non polar33892256
Phloretin 2'-O-glucuronide,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC1=CC(O)=C(C(=O)CCC2=CC=C(O)C=C2)C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)=C14383.6Semi standard non polar33892256
Phloretin 2'-O-glucuronide,3TBDMS,isomer #30CC(C)(C)[Si](C)(C)OC1=CC=C(CCC(=O)C2=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C2O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)C=C14485.1Semi standard non polar33892256
Phloretin 2'-O-glucuronide,3TBDMS,isomer #31CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C2C(=O)CCC2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C4434.9Semi standard non polar33892256
Phloretin 2'-O-glucuronide,3TBDMS,isomer #32CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)CCC2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)[C@H](O)[C@@H](O)[C@@H]1O4471.0Semi standard non polar33892256
Phloretin 2'-O-glucuronide,3TBDMS,isomer #33CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)CCC2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C4431.9Semi standard non polar33892256
Phloretin 2'-O-glucuronide,3TBDMS,isomer #34CC(C)(C)[Si](C)(C)OC1=CC=C(CCC(=O)C2=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C2O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)C=C14450.5Semi standard non polar33892256
Phloretin 2'-O-glucuronide,3TBDMS,isomer #35CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(O)=CC(O)=C2C(=O)CCC2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C4415.0Semi standard non polar33892256
Phloretin 2'-O-glucuronide,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC1=CC(O)=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)=C1C(=O)CCC1=CC=C(O)C=C14371.0Semi standard non polar33892256
Phloretin 2'-O-glucuronide,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC1=CC=C(CCC(=O)C2=C(O)C=C(O)C=C2O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)C=C14369.9Semi standard non polar33892256
Phloretin 2'-O-glucuronide,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC1=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)=C(C(=O)CCC2=CC=C(O)C=C2)C(O[Si](C)(C)C(C)(C)C)=C14423.4Semi standard non polar33892256
Phloretin 2'-O-glucuronide,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC1=CC=C(CCC(=O)C2=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C2O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C=C14493.8Semi standard non polar33892256
Phloretin 2'-O-glucuronide,3TBDMS,isomer #8CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C2C(=O)CCC2=CC=C(O)C=C2)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O4410.1Semi standard non polar33892256
Phloretin 2'-O-glucuronide,3TBDMS,isomer #9CC(C)(C)[Si](C)(C)OC1=CC(O)=C(C(=O)CCC2=CC=C(O)C=C2)C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)=C14391.1Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Phloretin 2'-O-glucuronide GC-MS (Non-derivatized) - 70eV, Positivesplash10-0bu0-9314200000-de78e1b4e60606bdc2c72017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Phloretin 2'-O-glucuronide GC-MS (3 TMS) - 70eV, Positivesplash10-0udi-4433149000-547c8031f70d452cce192017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Phloretin 2'-O-glucuronide GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Phloretin 2'-O-glucuronide GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phloretin 2'-O-glucuronide 10V, Positive-QTOFsplash10-0fc0-0291700000-2a02370909c85a3be4fd2017-06-28Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phloretin 2'-O-glucuronide 20V, Positive-QTOFsplash10-056r-0890100000-6d1c6abd660be99a6c292017-06-28Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phloretin 2'-O-glucuronide 40V, Positive-QTOFsplash10-0zi0-0920000000-c31baa6daf163e941ac92017-06-28Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phloretin 2'-O-glucuronide 10V, Negative-QTOFsplash10-006t-1252900000-4647416a74e7dab59b8f2017-06-28Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phloretin 2'-O-glucuronide 20V, Negative-QTOFsplash10-00di-1591200000-61025ac4a48bbe0efb8a2017-06-28Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phloretin 2'-O-glucuronide 40V, Negative-QTOFsplash10-00di-4790000000-ded5aed3887b043d11aa2017-06-28Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phloretin 2'-O-glucuronide 10V, Negative-QTOFsplash10-0w2a-0937800000-7cf8d31abd1ad1fa150c2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phloretin 2'-O-glucuronide 20V, Negative-QTOFsplash10-0zor-1950000000-316deba840741e79d3af2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phloretin 2'-O-glucuronide 40V, Negative-QTOFsplash10-01bc-4910000000-38b475fc0df2ee84a5a02021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phloretin 2'-O-glucuronide 10V, Positive-QTOFsplash10-0udi-0220900000-076516906df0e09368b12021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phloretin 2'-O-glucuronide 20V, Positive-QTOFsplash10-116r-0923100000-4dff660c27ea789973622021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phloretin 2'-O-glucuronide 40V, Positive-QTOFsplash10-00b9-3911000000-ba7ba84a27cc3abd8ca02021-09-23Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen Locations
  • Blood
  • Urine
Tissue Locations
  • Kidney
  • Liver
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableConsuming polyphenols described by Phenol-Explorer entry 762 details
BloodExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableConsuming polyphenols described by Phenol-Explorer entry 762 details
BloodDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
UrineExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableConsuming polyphenols described by Phenol-Explorer entry 762 details
UrineExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableConsuming polyphenols described by Phenol-Explorer entry 762 details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB029939
KNApSAcK IDNot Available
Chemspider ID8065632
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound9889961
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Neveu V, Perez-Jimenez J, Vos F, Crespy V, du Chaffaut L, Mennen L, Knox C, Eisner R, Cruz J, Wishart D, Scalbert A: Phenol-Explorer: an online comprehensive database on polyphenol contents in foods. Database (Oxford). 2010;2010:bap024. doi: 10.1093/database/bap024. Epub 2010 Jan 8. [PubMed:20428313 ]