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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 11:07:09 UTC

Update Date

2021-09-26 23:05:55 UTC

HMDB ID

HMDB0252965

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Guaijaverin

Description

Guaijaverin belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position. Guaijaverin is the 3-O-arabinoside of quercetin. Guaijaverin is an extremely weak basic (essentially neutral) compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). Guaijaverin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Guaijaverin 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

  Mrv1652310051716112D          

 31 34  0  0  0  0            999 V2000
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  7  1  1  0  0  0  0
  7  3  2  0  0  0  0
  8  4  2  0  0  0  0
  8  5  1  0  0  0  0
  9  2  1  0  0  0  0
 10  3  1  0  0  0  0
 10  9  2  0  0  0  0
 11  4  1  0  0  0  0
 12  6  1  0  0  0  0
 13  5  2  0  0  0  0
 14 11  2  0  0  0  0
 14 13  1  0  0  0  0
 15 12  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18  7  1  0  0  0  0
 19 16  1  0  0  0  0
 19 18  2  0  0  0  0
 20 17  1  0  0  0  0
 21  8  1  0  0  0  0
 22  9  1  0  0  0  0
 23 10  1  0  0  0  0
 24 11  1  0  0  0  0
 25 12  1  0  0  0  0
 26 15  1  0  0  0  0
 27 16  2  0  0  0  0
 28 17  1  0  0  0  0
 29  6  1  0  0  0  0
 29 20  1  0  0  0  0
 30 13  1  0  0  0  0
 30 18  1  0  0  0  0
 31 19  1  0  0  0  0
 31 20  1  0  0  0  0
M  END

HMDB0252965
     RDKit          3D
Guaijaverin
 49 52  0  0  0  0  0  0  0  0999 V2000
    0.7201    1.6075    2.3877 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2926    1.3896    1.6992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4011    0.1870    0.9991 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6646   -0.6950    1.1218 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7568   -0.4792    0.2245 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7037    0.3166    0.9723 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5294    0.8788    0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3670   -0.1737   -0.6878 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9528    0.4363   -1.8006 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5670   -1.3372   -1.1614 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4471   -2.4216   -1.3445 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5093   -1.7161   -0.1127 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2142   -2.1293    1.0397 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4896   -0.0837    0.2443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7191   -1.2963   -0.5220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0129   -2.4553   -0.4035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2512   -3.5666   -1.1977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2550   -3.5280   -2.1717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4559   -4.6686   -2.9438 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9822   -2.3736   -2.3111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9765   -2.3050   -3.2595 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7150   -1.2928   -1.5046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4451    0.8668    0.2063 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3861    1.9847    0.8312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4629    2.8546    0.6821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4205    4.0572    1.3428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5277    4.9012    1.1628 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3602    4.3905    2.1196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2641    3.5245    2.2816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2210    3.8733    3.0568 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2899    2.3067    1.6221 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5037    0.1804   -0.6107 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9330    1.4275   -0.7739 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2208    1.6121    0.4507 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1392   -0.5429    0.0312 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8413    0.8427   -1.5733 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0371   -1.1482   -2.1185 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0765   -3.0902   -1.9474 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8550   -2.4919   -0.4923 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9225   -1.6598    1.8401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2512   -2.5645    0.3453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6929   -4.4846   -1.1066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1183   -4.7939   -3.6623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1641   -3.0983   -3.8431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2916   -0.4067   -1.6298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2728    2.5444    0.0592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5457    5.7861    1.6211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3138    5.3289    2.6427 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6178    3.5052    3.3369 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  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
  3 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  2  0
 14 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 28 29  1  0
 29 30  1  0
 29 31  2  0
 31  2  1  0
 12  5  1  0
 22 15  1  0
 31 24  1  0
  5 32  1  0
  7 33  1  0
  7 34  1  0
  8 35  1  0
  9 36  1  0
 10 37  1  0
 11 38  1  0
 12 39  1  0
 13 40  1  0
 16 41  1  0
 17 42  1  0
 19 43  1  0
 21 44  1  0
 22 45  1  0
 25 46  1  0
 27 47  1  0
 28 48  1  0
 30 49  1  0
M  END

  Mrv1652310051716112D          

 31 34  0  0  0  0            999 V2000
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  7  1  1  0  0  0  0
  7  3  2  0  0  0  0
  8  4  2  0  0  0  0
  8  5  1  0  0  0  0
  9  2  1  0  0  0  0
 10  3  1  0  0  0  0
 10  9  2  0  0  0  0
 11  4  1  0  0  0  0
 12  6  1  0  0  0  0
 13  5  2  0  0  0  0
 14 11  2  0  0  0  0
 14 13  1  0  0  0  0
 15 12  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18  7  1  0  0  0  0
 19 16  1  0  0  0  0
 19 18  2  0  0  0  0
 20 17  1  0  0  0  0
 21  8  1  0  0  0  0
 22  9  1  0  0  0  0
 23 10  1  0  0  0  0
 24 11  1  0  0  0  0
 25 12  1  0  0  0  0
 26 15  1  0  0  0  0
 27 16  2  0  0  0  0
 28 17  1  0  0  0  0
 29  6  1  0  0  0  0
 29 20  1  0  0  0  0
 30 13  1  0  0  0  0
 30 18  1  0  0  0  0
 31 19  1  0  0  0  0
 31 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0252965

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1COC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C20H18O11/c21-8-4-11(24)14-13(5-8)30-18(7-1-2-9(22)10(23)3-7)19(16(14)27)31-20-17(28)15(26)12(25)6-29-20/h1-5,12,15,17,20-26,28H,6H2

> <INCHI_KEY>
PZZRDJXEMZMZFD-UHFFFAOYSA-N

> <FORMULA>
C20H18O11

> <MOLECULAR_WEIGHT>
434.353

> <EXACT_MASS>
434.0849114

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
40.708871156915244

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]-4H-chromen-4-one

> <ALOGPS_LOGP>
0.70

> <JCHEM_LOGP>
0.4854996460000001

> <ALOGPS_LOGS>
-2.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.872523508792614

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.372406805937166

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5265985532894106

> <JCHEM_POLAR_SURFACE_AREA>
186.36999999999998

> <JCHEM_REFRACTIVITY>
103.313

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.38e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]chromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0252965
     RDKit          3D
Guaijaverin
 49 52  0  0  0  0  0  0  0  0999 V2000
    0.7201    1.6075    2.3877 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2926    1.3896    1.6992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4011    0.1870    0.9991 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6646   -0.6950    1.1218 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7568   -0.4792    0.2245 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7037    0.3166    0.9723 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5294    0.8788    0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3670   -0.1737   -0.6878 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9528    0.4363   -1.8006 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5670   -1.3372   -1.1614 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4471   -2.4216   -1.3445 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5093   -1.7161   -0.1127 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2142   -2.1293    1.0397 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4896   -0.0837    0.2443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7191   -1.2963   -0.5220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0129   -2.4553   -0.4035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2512   -3.5666   -1.1977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2550   -3.5280   -2.1717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4559   -4.6686   -2.9438 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9822   -2.3736   -2.3111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9765   -2.3050   -3.2595 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7150   -1.2928   -1.5046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4451    0.8668    0.2063 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3861    1.9847    0.8312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4629    2.8546    0.6821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4205    4.0572    1.3428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5277    4.9012    1.1628 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3602    4.3905    2.1196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2641    3.5245    2.2816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2210    3.8733    3.0568 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2899    2.3067    1.6221 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5037    0.1804   -0.6107 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9330    1.4275   -0.7739 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2208    1.6121    0.4507 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1392   -0.5429    0.0312 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8413    0.8427   -1.5733 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0371   -1.1482   -2.1185 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0765   -3.0902   -1.9474 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8550   -2.4919   -0.4923 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9225   -1.6598    1.8401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2512   -2.5645    0.3453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6929   -4.4846   -1.1066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1183   -4.7939   -3.6623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1641   -3.0983   -3.8431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2916   -0.4067   -1.6298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2728    2.5444    0.0592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5457    5.7861    1.6211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3138    5.3289    2.6427 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6178    3.5052    3.3369 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  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
  3 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  2  0
 14 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 28 29  1  0
 29 30  1  0
 29 31  2  0
 31  2  1  0
 12  5  1  0
 22 15  1  0
 31 24  1  0
  5 32  1  0
  7 33  1  0
  7 34  1  0
  8 35  1  0
  9 36  1  0
 10 37  1  0
 11 38  1  0
 12 39  1  0
 13 40  1  0
 16 41  1  0
 17 42  1  0
 19 43  1  0
 21 44  1  0
 22 45  1  0
 25 46  1  0
 27 47  1  0
 28 48  1  0
 30 49  1  0
M  END

HEADER    PROTEIN                                 05-OCT-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-OCT-17         0                                  
HETATM    1  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       5.335  -9.240   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       8.002  -7.700   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       8.002  -4.620   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
CONECT    1    2    7                                                       
CONECT    2    1    9                                                       
CONECT    3    7   10                                                       
CONECT    4    8   11                                                       
CONECT    5    8   13                                                       
CONECT    6   12   29                                                       
CONECT    7    1    3   18                                                  
CONECT    8    4    5   21                                                  
CONECT    9    2   10   22                                                  
CONECT   10    3    9   23                                                  
CONECT   11    4   14   24                                                  
CONECT   12    6   15   25                                                  
CONECT   13    5   14   30                                                  
CONECT   14   11   13   16                                                  
CONECT   15   12   17   26                                                  
CONECT   16   14   19   27                                                  
CONECT   17   15   20   28                                                  
CONECT   18    7   19   30                                                  
CONECT   19   16   18   31                                                  
CONECT   20   17   29   31                                                  
CONECT   21    8                                                            
CONECT   22    9                                                            
CONECT   23   10                                                            
CONECT   24   11                                                            
CONECT   25   12                                                            
CONECT   26   15                                                            
CONECT   27   16                                                            
CONECT   28   17                                                            
CONECT   29    6   20                                                       
CONECT   30   13   18                                                       
CONECT   31   19   20                                                       
MASTER        0    0    0    0    0    0    0    0   31    0   68    0
END

COMPND    HMDB0252965
HETATM    1  O1  UNL     1       0.720   1.608   2.388  1.00  0.00           O  
HETATM    2  C1  UNL     1      -0.293   1.390   1.699  1.00  0.00           C  
HETATM    3  C2  UNL     1      -0.401   0.187   0.999  1.00  0.00           C  
HETATM    4  O2  UNL     1       0.665  -0.695   1.122  1.00  0.00           O  
HETATM    5  C3  UNL     1       1.757  -0.479   0.225  1.00  0.00           C  
HETATM    6  O3  UNL     1       2.704   0.317   0.972  1.00  0.00           O  
HETATM    7  C4  UNL     1       3.529   0.879   0.003  1.00  0.00           C  
HETATM    8  C5  UNL     1       4.367  -0.174  -0.688  1.00  0.00           C  
HETATM    9  O4  UNL     1       4.953   0.436  -1.801  1.00  0.00           O  
HETATM   10  C6  UNL     1       3.567  -1.337  -1.161  1.00  0.00           C  
HETATM   11  O5  UNL     1       4.447  -2.422  -1.344  1.00  0.00           O  
HETATM   12  C7  UNL     1       2.509  -1.716  -0.113  1.00  0.00           C  
HETATM   13  O6  UNL     1       3.214  -2.129   1.040  1.00  0.00           O  
HETATM   14  C8  UNL     1      -1.490  -0.084   0.244  1.00  0.00           C  
HETATM   15  C9  UNL     1      -1.719  -1.296  -0.522  1.00  0.00           C  
HETATM   16  C10 UNL     1      -1.013  -2.455  -0.403  1.00  0.00           C  
HETATM   17  C11 UNL     1      -1.251  -3.567  -1.198  1.00  0.00           C  
HETATM   18  C12 UNL     1      -2.255  -3.528  -2.172  1.00  0.00           C  
HETATM   19  O7  UNL     1      -2.456  -4.669  -2.944  1.00  0.00           O  
HETATM   20  C13 UNL     1      -2.982  -2.374  -2.311  1.00  0.00           C  
HETATM   21  O8  UNL     1      -3.977  -2.305  -3.260  1.00  0.00           O  
HETATM   22  C14 UNL     1      -2.715  -1.293  -1.505  1.00  0.00           C  
HETATM   23  O9  UNL     1      -2.445   0.867   0.206  1.00  0.00           O  
HETATM   24  C15 UNL     1      -2.386   1.985   0.831  1.00  0.00           C  
HETATM   25  C16 UNL     1      -3.463   2.855   0.682  1.00  0.00           C  
HETATM   26  C17 UNL     1      -3.420   4.057   1.343  1.00  0.00           C  
HETATM   27  O10 UNL     1      -4.528   4.901   1.163  1.00  0.00           O  
HETATM   28  C18 UNL     1      -2.360   4.390   2.120  1.00  0.00           C  
HETATM   29  C19 UNL     1      -1.264   3.525   2.282  1.00  0.00           C  
HETATM   30  O11 UNL     1      -0.221   3.873   3.057  1.00  0.00           O  
HETATM   31  C20 UNL     1      -1.290   2.307   1.622  1.00  0.00           C  
HETATM   32  H1  UNL     1       1.504   0.180  -0.611  1.00  0.00           H  
HETATM   33  H2  UNL     1       2.933   1.427  -0.774  1.00  0.00           H  
HETATM   34  H3  UNL     1       4.221   1.612   0.451  1.00  0.00           H  
HETATM   35  H4  UNL     1       5.139  -0.543   0.031  1.00  0.00           H  
HETATM   36  H5  UNL     1       5.841   0.843  -1.573  1.00  0.00           H  
HETATM   37  H6  UNL     1       3.037  -1.148  -2.118  1.00  0.00           H  
HETATM   38  H7  UNL     1       4.077  -3.090  -1.947  1.00  0.00           H  
HETATM   39  H8  UNL     1       1.855  -2.492  -0.492  1.00  0.00           H  
HETATM   40  H9  UNL     1       2.922  -1.660   1.840  1.00  0.00           H  
HETATM   41  H10 UNL     1      -0.251  -2.564   0.345  1.00  0.00           H  
HETATM   42  H11 UNL     1      -0.693  -4.485  -1.107  1.00  0.00           H  
HETATM   43  H12 UNL     1      -3.118  -4.794  -3.662  1.00  0.00           H  
HETATM   44  H13 UNL     1      -4.164  -3.098  -3.843  1.00  0.00           H  
HETATM   45  H14 UNL     1      -3.292  -0.407  -1.630  1.00  0.00           H  
HETATM   46  H15 UNL     1      -4.273   2.544   0.059  1.00  0.00           H  
HETATM   47  H16 UNL     1      -4.546   5.786   1.621  1.00  0.00           H  
HETATM   48  H17 UNL     1      -2.314   5.329   2.643  1.00  0.00           H  
HETATM   49  H18 UNL     1       0.618   3.505   3.337  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   31
CONECT    3    4   14   14
CONECT    4    5
CONECT    5    6   12   32
CONECT    6    7
CONECT    7    8   33   34
CONECT    8    9   10   35
CONECT    9   36
CONECT   10   11   12   37
CONECT   11   38
CONECT   12   13   39
CONECT   13   40
CONECT   14   15   23
CONECT   15   16   16   22
CONECT   16   17   41
CONECT   17   18   18   42
CONECT   18   19   20
CONECT   19   43
CONECT   20   21   22   22
CONECT   21   44
CONECT   22   45
CONECT   23   24
CONECT   24   25   25   31
CONECT   25   26   46
CONECT   26   27   28   28
CONECT   27   47
CONECT   28   29   48
CONECT   29   30   31   31
CONECT   30   49
END

HMDB0252965
     RDKit          3D
Guaijaverin
 49 52  0  0  0  0  0  0  0  0999 V2000
    0.7201    1.6075    2.3877 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2926    1.3896    1.6992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4011    0.1870    0.9991 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6646   -0.6950    1.1218 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7568   -0.4792    0.2245 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7037    0.3166    0.9723 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5294    0.8788    0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3670   -0.1737   -0.6878 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9528    0.4363   -1.8006 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5670   -1.3372   -1.1614 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4471   -2.4216   -1.3445 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5093   -1.7161   -0.1127 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2142   -2.1293    1.0397 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4896   -0.0837    0.2443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7191   -1.2963   -0.5220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0129   -2.4553   -0.4035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2512   -3.5666   -1.1977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2550   -3.5280   -2.1717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4559   -4.6686   -2.9438 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9822   -2.3736   -2.3111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9765   -2.3050   -3.2595 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7150   -1.2928   -1.5046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4451    0.8668    0.2063 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3861    1.9847    0.8312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4629    2.8546    0.6821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4205    4.0572    1.3428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5277    4.9012    1.1628 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3602    4.3905    2.1196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2641    3.5245    2.2816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2210    3.8733    3.0568 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2899    2.3067    1.6221 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5037    0.1804   -0.6107 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9330    1.4275   -0.7739 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2208    1.6121    0.4507 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1392   -0.5429    0.0312 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8413    0.8427   -1.5733 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0371   -1.1482   -2.1185 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0765   -3.0902   -1.9474 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8550   -2.4919   -0.4923 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9225   -1.6598    1.8401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2512   -2.5645    0.3453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6929   -4.4846   -1.1066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1183   -4.7939   -3.6623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1641   -3.0983   -3.8431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2916   -0.4067   -1.6298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2728    2.5444    0.0592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5457    5.7861    1.6211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3138    5.3289    2.6427 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6178    3.5052    3.3369 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  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
  3 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  2  0
 14 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 28 29  1  0
 29 30  1  0
 29 31  2  0
 31  2  1  0
 12  5  1  0
 22 15  1  0
 31 24  1  0
  5 32  1  0
  7 33  1  0
  7 34  1  0
  8 35  1  0
  9 36  1  0
 10 37  1  0
 11 38  1  0
 12 39  1  0
 13 40  1  0
 16 41  1  0
 17 42  1  0
 19 43  1  0
 21 44  1  0
 22 45  1  0
 25 46  1  0
 27 47  1  0
 28 48  1  0
 30 49  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Guajavarin	MeSH
Quercetin 3-O-alpha-L-arabinoside	MeSH

Chemical Formula

C₂₀H₁₈O₁₁

Average Molecular Weight

434.353

Monoisotopic Molecular Weight

434.0849114

IUPAC Name

2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]-4H-chromen-4-one

Traditional Name

2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]chromen-4-one

CAS Registry Number

Not Available

SMILES

OC1COC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)C(O)C1O

InChI Identifier

InChI=1S/C20H18O11/c21-8-4-11(24)14-13(5-8)30-18(7-1-2-9(22)10(23)3-7)19(16(14)27)31-20-17(28)15(26)12(25)6-29-20/h1-5,12,15,17,20-26,28H,6H2

InChI Key

PZZRDJXEMZMZFD-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-3-O-glycosides

Alternative Parents

Substituents

Flavonoid-3-o-glycoside
Hydroxyflavonoid
3'-hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Flavone
O-glycosyl compound
Glycosyl compound
Chromone
1-benzopyran
Benzopyran
Catechol
1-hydroxy-2-unsubstituted benzenoid
Phenol
1-hydroxy-4-unsubstituted benzenoid
Pyranone
Monocyclic benzene moiety
Benzenoid
Pyran
Monosaccharide
Oxane
Vinylogous acid
Heteroaromatic compound
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Polyol
Acetal
Organic oxide
Organic oxygen compound
Alcohol
Hydrocarbon derivative
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Not Available

Not Available

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	0.7	ALOGPS
logP	0.49	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	6.37	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	186.37 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	103.31 m³·mol⁻¹	ChemAxon
Polarizability	40.71 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	196.602	30932474
DeepCCS	[M-H]-	194.207	30932474
DeepCCS	[M-2H]-	227.267	30932474
DeepCCS	[M+Na]+	202.656	30932474
AllCCS	[M+H]+	196.1	32859911
AllCCS	[M+H-H2O]+	193.7	32859911
AllCCS	[M+NH4]+	198.2	32859911
AllCCS	[M+Na]+	198.8	32859911
AllCCS	[M-H]-	190.8	32859911
AllCCS	[M+Na-2H]-	190.6	32859911
AllCCS	[M+HCOO]-	190.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Guaijaverin	OC1COC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)C(O)C1O	5311.1	Standard polar	33892256
Guaijaverin	OC1COC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)C(O)C1O	4196.8	Standard non polar	33892256
Guaijaverin	OC1COC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)C(O)C1O	4213.5	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 - 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]-4H-chromen-4-one GC-MS (Non-derivatized) - 70eV, Positive	splash10-106r-9406600000-b870d9da2844a7b44afd	2018-04-09	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]-4H-chromen-4-one GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]-4H-chromen-4-one GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]-4H-chromen-4-one GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]-4H-chromen-4-one GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]-4H-chromen-4-one GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]-4H-chromen-4-one GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]-4H-chromen-4-one GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]-4H-chromen-4-one GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]-4H-chromen-4-one GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]-4H-chromen-4-one GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]-4H-chromen-4-one GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]-4H-chromen-4-one GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]-4H-chromen-4-one GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]-4H-chromen-4-one GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]-4H-chromen-4-one GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]-4H-chromen-4-one GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]-4H-chromen-4-one GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]-4H-chromen-4-one GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]-4H-chromen-4-one GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]-4H-chromen-4-one GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]-4H-chromen-4-one GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]-4H-chromen-4-one GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]-4H-chromen-4-one GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]-4H-chromen-4-one GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Guaijaverin 6V, Negative-QTOF	splash10-0udi-0049400000-22b5548d0a20e7b9319e	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Guaijaverin 6V, Positive-QTOF	splash10-0udi-0009000000-0a2c09dded342088ada3	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Guaijaverin 6V, Positive-QTOF	splash10-001i-0002900000-dc1794f0b922617d76cc	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Guaijaverin 6V, Positive-QTOF	splash10-0udi-0009000000-26737a0ae470a5eedb58	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Guaijaverin 6V, Positive-QTOF	splash10-001i-0003900000-92eb7cbf1ae7af7d2b09	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Guaijaverin 6V, Positive-QTOF	splash10-00di-0490000000-e055a679a0a44a76cb12	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Guaijaverin 6V, Positive-QTOF	splash10-001i-0003900000-5cf7e885334b8653da0f	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Guaijaverin 6V, Positive-QTOF	splash10-0uk9-0197000000-dcaf7906be8e2ddbdc37	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Guaijaverin 6V, Positive-QTOF	splash10-0uk9-0297000000-a4bc36becbab40615f48	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Guaijaverin 6V, Positive-QTOF	splash10-0uk9-0296000000-702ea1206ec067906b65	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Guaijaverin 6V, Positive-QTOF	splash10-00di-0590000000-ca09b08d073f3e74f498	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Guaijaverin 6V, Positive-QTOF	splash10-0udi-0059400000-63bda050904f379ad78a	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Guaijaverin 6V, Positive-QTOF	splash10-0udi-0049400000-03e6c74cd34923e40149	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Guaijaverin 6V, Positive-QTOF	splash10-05fu-0490000000-abe4084869ffd38f1fa2	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Guaijaverin 10V, Positive-QTOF	splash10-0udr-0128900000-e648631c963b826c8625	2018-04-05	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Guaijaverin 20V, Positive-QTOF	splash10-0udi-0298100000-dc673c8a842c9138fb55	2018-04-05	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Guaijaverin 40V, Positive-QTOF	splash10-0fki-2971000000-fc1c9aa646fd96ecd1fa	2018-04-05	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Guaijaverin 10V, Negative-QTOF	splash10-0f89-1215900000-aaa31192c2488455fbf1	2018-04-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Guaijaverin 20V, Negative-QTOF	splash10-0ue9-1449300000-22ca42e123928e4ab3b0	2018-04-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Guaijaverin 40V, Negative-QTOF	splash10-054x-5931000000-55dcfe3c2a45e0d00422	2018-04-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Guaijaverin 10V, Positive-QTOF	splash10-000i-0000900000-1453f61e7eeaeb92b36b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Guaijaverin 20V, Positive-QTOF	splash10-000i-0000900000-b96d174742d0ab482807	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Guaijaverin 40V, Positive-QTOF	splash10-0udr-1910400000-98cf5ef937c3621d177c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Guaijaverin 10V, Negative-QTOF	splash10-001i-0000900000-5783c018f9dec347d81f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Guaijaverin 20V, Negative-QTOF	splash10-001i-0401900000-6d6d89904d44ae2a2c95	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

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

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Guaijaverin

METLIN ID

Not Available

PubChem Compound

5878729

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 Guaijaverin (HMDB0252965)

MOL for HMDB0252965 (Guaijaverin)

3D MOL for HMDB0252965 (Guaijaverin)

3D SDF for HMDB0252965 (Guaijaverin)

3D-SDF for HMDB0252965 (Guaijaverin)

PDB for HMDB0252965 (Guaijaverin)

3D PDB for HMDB0252965 (Guaijaverin)

SMILES for HMDB0252965 (Guaijaverin)

INCHI for HMDB0252965 (Guaijaverin)

Structure for HMDB0252965 (Guaijaverin)

3D Structure for HMDB0252965 (Guaijaverin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra