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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 07:11:59 UTC

Update Date

2021-09-26 23:01:33 UTC

HMDB ID

HMDB0250217

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Chrysosplenetin

Description

Chrysosplenetin belongs to the class of organic compounds known as 7-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C7 atom of the flavonoid backbone. Thus, chrysosplenetin is considered to be a flavonoid. Chrysosplenetin has been detected, but not quantified in, german camomiles (Matricaria recutita). This could make chrysosplenetin a potential biomarker for the consumption of these foods. Chrysosplenetin is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a significant number of articles have been published on Chrysosplenetin. This compound has been identified in human blood as reported by (PMID: 31557052 ). Chrysosplenetin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Chrysosplenetin 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


  Mrv0541 02241221292D          

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

HMDB0250217
     RDKit          3D
Chrysosplenetin
 45 47  0  0  0  0  0  0  0  0999 V2000
   -5.4565    1.4850    1.7378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6183    0.0999    1.4307 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5120   -0.6067    0.9783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2674    0.0269    0.8277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1552   -0.5949    0.3967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8279   -0.0389    0.2577 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1007   -0.7282   -0.4177 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3213   -0.3450   -0.6154 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2267   -1.1314   -1.3358 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5308   -0.7625   -1.5691 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4104   -1.5861   -2.3008 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8789   -2.8060   -2.7785 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9547    0.4451   -1.0625 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2455    0.8774   -1.2575 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6823    1.6489   -2.3394 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0915    1.2460   -0.3483 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4556    2.4744    0.1893 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7679    0.8565   -0.1195 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8756    1.6198    0.5852 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2115    2.7186    1.0628 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4466    1.1573    0.7754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3125    1.9726    1.5120 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3643    1.8668    2.9365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2962   -1.9574    0.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4941   -2.6207    0.2201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6072   -1.9432    0.6668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8276   -2.5920    0.8076 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6127    1.6265    2.4501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1190    1.9545    0.7698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3953    1.9323    2.0960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2324    1.0796    1.0475 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8705   -2.0894   -1.7311 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9732   -2.5245   -3.3925 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5120   -3.4655   -1.9683 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6299   -3.3203   -3.4274 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9154    1.7054   -3.1618 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5527    1.1157   -2.8004 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9340    2.6616   -2.0066 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4179    2.7673    0.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6328    2.5967    3.3669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013    2.0664    3.2768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0536    0.8728    3.2892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4142   -2.5082   -0.2673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5740   -3.6875   -0.0283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9379   -3.5657    0.5908 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 10 13  2  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
  5 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26  3  1  0
 21  6  2  0
 18  8  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  9 32  1  0
 12 33  1  0
 12 34  1  0
 12 35  1  0
 15 36  1  0
 15 37  1  0
 15 38  1  0
 17 39  1  0
 23 40  1  0
 23 41  1  0
 23 42  1  0
 24 43  1  0
 25 44  1  0
 27 45  1  0
M  END


  Mrv0541 02241221292D          

 27 29  0  0  0  0            999 V2000
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -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
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   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
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   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  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
  9 19  1  0  0  0  0
 16 20  1  0  0  0  0
 20 21  1  0  0  0  0
 15 22  1  0  0  0  0
 22 23  1  0  0  0  0
 14 24  1  0  0  0  0
 10 25  1  0  0  0  0
 25 26  1  0  0  0  0
  4 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0250217

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(O)C=CC(=C1)C1=C(OC)C(=O)C2=C(O)C(OC)=C(OC)C=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C19H18O8/c1-23-11-7-9(5-6-10(11)20)17-19(26-4)16(22)14-12(27-17)8-13(24-2)18(25-3)15(14)21/h5-8,20-21H,1-4H3

> <INCHI_KEY>
NBVTYGIYKCPHQN-UHFFFAOYSA-N

> <FORMULA>
C19H18O8

> <MOLECULAR_WEIGHT>
374.3414

> <EXACT_MASS>
374.100167552

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
37.68828195780987

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,6,7-trimethoxy-4H-chromen-4-one

> <ALOGPS_LOGP>
2.66

> <JCHEM_LOGP>
2.4032436996666666

> <ALOGPS_LOGS>
-3.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.285118493330318

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.677339049923065

> <JCHEM_PKA_STRONGEST_BASIC>
-4.310828115379465

> <JCHEM_POLAR_SURFACE_AREA>
103.68000000000002

> <JCHEM_REFRACTIVITY>
97.04120000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.47e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
chrysosplenetin

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0250217
     RDKit          3D
Chrysosplenetin
 45 47  0  0  0  0  0  0  0  0999 V2000
   -5.4565    1.4850    1.7378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6183    0.0999    1.4307 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5120   -0.6067    0.9783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2674    0.0269    0.8277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1552   -0.5949    0.3967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8279   -0.0389    0.2577 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1007   -0.7282   -0.4177 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3213   -0.3450   -0.6154 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2267   -1.1314   -1.3358 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5308   -0.7625   -1.5691 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4104   -1.5861   -2.3008 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8789   -2.8060   -2.7785 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9547    0.4451   -1.0625 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2455    0.8774   -1.2575 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6823    1.6489   -2.3394 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0915    1.2460   -0.3483 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4556    2.4744    0.1893 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7679    0.8565   -0.1195 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8756    1.6198    0.5852 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2115    2.7186    1.0628 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4466    1.1573    0.7754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3125    1.9726    1.5120 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3643    1.8668    2.9365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2962   -1.9574    0.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4941   -2.6207    0.2201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6072   -1.9432    0.6668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8276   -2.5920    0.8076 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6127    1.6265    2.4501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1190    1.9545    0.7698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3953    1.9323    2.0960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2324    1.0796    1.0475 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8705   -2.0894   -1.7311 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9732   -2.5245   -3.3925 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5120   -3.4655   -1.9683 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6299   -3.3203   -3.4274 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9154    1.7054   -3.1618 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5527    1.1157   -2.8004 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9340    2.6616   -2.0066 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4179    2.7673    0.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6328    2.5967    3.3669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013    2.0664    3.2768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0536    0.8728    3.2892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4142   -2.5082   -0.2673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5740   -3.6875   -0.0283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9379   -3.5657    0.5908 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 10 13  2  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
  5 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26  3  1  0
 21  6  2  0
 18  8  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  9 32  1  0
 12 33  1  0
 12 34  1  0
 12 35  1  0
 15 36  1  0
 15 37  1  0
 15 38  1  0
 17 39  1  0
 23 40  1  0
 23 41  1  0
 23 42  1  0
 24 43  1  0
 25 44  1  0
 27 45  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -1.334  -6.930   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       8.002   0.000   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -4.001  -5.390   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5   27                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7    3                                                       
CONECT    9    7   10   19                                                  
CONECT   10    9   11   25                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   18                                                  
CONECT   14   13   15   24                                                  
CONECT   15   14   16   22                                                  
CONECT   16   15   17   20                                                  
CONECT   17   16   18                                                       
CONECT   18   17   13   19                                                  
CONECT   19   18    9                                                       
CONECT   20   16   21                                                       
CONECT   21   20                                                            
CONECT   22   15   23                                                       
CONECT   23   22                                                            
CONECT   24   14                                                            
CONECT   25   10   26                                                       
CONECT   26   25                                                            
CONECT   27    4                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   58    0
END

COMPND    HMDB0250217
HETATM    1  C1  UNL     1      -5.456   1.485   1.738  1.00  0.00           C  
HETATM    2  O1  UNL     1      -5.618   0.100   1.431  1.00  0.00           O  
HETATM    3  C2  UNL     1      -4.512  -0.607   0.978  1.00  0.00           C  
HETATM    4  C3  UNL     1      -3.267   0.027   0.828  1.00  0.00           C  
HETATM    5  C4  UNL     1      -2.155  -0.595   0.397  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.828  -0.039   0.258  1.00  0.00           C  
HETATM    7  O2  UNL     1       0.101  -0.728  -0.418  1.00  0.00           O  
HETATM    8  C6  UNL     1       1.321  -0.345  -0.615  1.00  0.00           C  
HETATM    9  C7  UNL     1       2.227  -1.131  -1.336  1.00  0.00           C  
HETATM   10  C8  UNL     1       3.531  -0.763  -1.569  1.00  0.00           C  
HETATM   11  O3  UNL     1       4.410  -1.586  -2.301  1.00  0.00           O  
HETATM   12  C9  UNL     1       3.879  -2.806  -2.779  1.00  0.00           C  
HETATM   13  C10 UNL     1       3.955   0.445  -1.062  1.00  0.00           C  
HETATM   14  O4  UNL     1       5.245   0.877  -1.258  1.00  0.00           O  
HETATM   15  C11 UNL     1       5.682   1.649  -2.339  1.00  0.00           C  
HETATM   16  C12 UNL     1       3.092   1.246  -0.348  1.00  0.00           C  
HETATM   17  O5  UNL     1       3.456   2.474   0.189  1.00  0.00           O  
HETATM   18  C13 UNL     1       1.768   0.857  -0.119  1.00  0.00           C  
HETATM   19  C14 UNL     1       0.876   1.620   0.585  1.00  0.00           C  
HETATM   20  O6  UNL     1       1.211   2.719   1.063  1.00  0.00           O  
HETATM   21  C15 UNL     1      -0.447   1.157   0.775  1.00  0.00           C  
HETATM   22  O7  UNL     1      -1.313   1.973   1.512  1.00  0.00           O  
HETATM   23  C16 UNL     1      -1.364   1.867   2.936  1.00  0.00           C  
HETATM   24  C17 UNL     1      -2.296  -1.957   0.089  1.00  0.00           C  
HETATM   25  C18 UNL     1      -3.494  -2.621   0.220  1.00  0.00           C  
HETATM   26  C19 UNL     1      -4.607  -1.943   0.667  1.00  0.00           C  
HETATM   27  O8  UNL     1      -5.828  -2.592   0.808  1.00  0.00           O  
HETATM   28  H1  UNL     1      -4.613   1.626   2.450  1.00  0.00           H  
HETATM   29  H2  UNL     1      -5.119   1.955   0.770  1.00  0.00           H  
HETATM   30  H3  UNL     1      -6.395   1.932   2.096  1.00  0.00           H  
HETATM   31  H4  UNL     1      -3.232   1.080   1.047  1.00  0.00           H  
HETATM   32  H5  UNL     1       1.871  -2.089  -1.731  1.00  0.00           H  
HETATM   33  H6  UNL     1       2.973  -2.524  -3.393  1.00  0.00           H  
HETATM   34  H7  UNL     1       3.512  -3.465  -1.968  1.00  0.00           H  
HETATM   35  H8  UNL     1       4.630  -3.320  -3.427  1.00  0.00           H  
HETATM   36  H9  UNL     1       4.915   1.705  -3.162  1.00  0.00           H  
HETATM   37  H10 UNL     1       6.553   1.116  -2.800  1.00  0.00           H  
HETATM   38  H11 UNL     1       5.934   2.662  -2.007  1.00  0.00           H  
HETATM   39  H12 UNL     1       4.418   2.767   0.028  1.00  0.00           H  
HETATM   40  H13 UNL     1      -0.633   2.597   3.367  1.00  0.00           H  
HETATM   41  H14 UNL     1      -2.401   2.066   3.277  1.00  0.00           H  
HETATM   42  H15 UNL     1      -1.054   0.873   3.289  1.00  0.00           H  
HETATM   43  H16 UNL     1      -1.414  -2.508  -0.267  1.00  0.00           H  
HETATM   44  H17 UNL     1      -3.574  -3.688  -0.028  1.00  0.00           H  
HETATM   45  H18 UNL     1      -5.938  -3.566   0.591  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3
CONECT    3    4    4   26
CONECT    4    5   31
CONECT    5    6   24   24
CONECT    6    7   21   21
CONECT    7    8
CONECT    8    9    9   18
CONECT    9   10   32
CONECT   10   11   13   13
CONECT   11   12
CONECT   12   33   34   35
CONECT   13   14   16
CONECT   14   15
CONECT   15   36   37   38
CONECT   16   17   18   18
CONECT   17   39
CONECT   18   19
CONECT   19   20   20   21
CONECT   21   22
CONECT   22   23
CONECT   23   40   41   42
CONECT   24   25   43
CONECT   25   26   26   44
CONECT   26   27
CONECT   27   45
END

HMDB0250217
     RDKit          3D
Chrysosplenetin
 45 47  0  0  0  0  0  0  0  0999 V2000
   -5.4565    1.4850    1.7378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6183    0.0999    1.4307 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5120   -0.6067    0.9783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2674    0.0269    0.8277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1552   -0.5949    0.3967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8279   -0.0389    0.2577 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1007   -0.7282   -0.4177 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3213   -0.3450   -0.6154 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2267   -1.1314   -1.3358 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5308   -0.7625   -1.5691 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4104   -1.5861   -2.3008 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8789   -2.8060   -2.7785 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9547    0.4451   -1.0625 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2455    0.8774   -1.2575 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6823    1.6489   -2.3394 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0915    1.2460   -0.3483 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4556    2.4744    0.1893 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7679    0.8565   -0.1195 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8756    1.6198    0.5852 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2115    2.7186    1.0628 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4466    1.1573    0.7754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3125    1.9726    1.5120 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3643    1.8668    2.9365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2962   -1.9574    0.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4941   -2.6207    0.2201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6072   -1.9432    0.6668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8276   -2.5920    0.8076 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6127    1.6265    2.4501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1190    1.9545    0.7698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3953    1.9323    2.0960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2324    1.0796    1.0475 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8705   -2.0894   -1.7311 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9732   -2.5245   -3.3925 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5120   -3.4655   -1.9683 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6299   -3.3203   -3.4274 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9154    1.7054   -3.1618 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5527    1.1157   -2.8004 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9340    2.6616   -2.0066 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4179    2.7673    0.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6328    2.5967    3.3669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013    2.0664    3.2768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0536    0.8728    3.2892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4142   -2.5082   -0.2673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5740   -3.6875   -0.0283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9379   -3.5657    0.5908 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 10 13  2  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
  5 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26  3  1  0
 21  6  2  0
 18  8  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  9 32  1  0
 12 33  1  0
 12 34  1  0
 12 35  1  0
 15 36  1  0
 15 37  1  0
 15 38  1  0
 17 39  1  0
 23 40  1  0
 23 41  1  0
 23 42  1  0
 24 43  1  0
 25 44  1  0
 27 45  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Chrysosplenetin b	ChEBI
Quercetagetin 3,6,7,3'-tetramethyl ether	ChEBI

Chemical Formula

C₁₉H₁₈O₈

Average Molecular Weight

374.3414

Monoisotopic Molecular Weight

374.100167552

IUPAC Name

5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,6,7-trimethoxy-4H-chromen-4-one

Traditional Name

chrysosplenetin

CAS Registry Number

Not Available

SMILES

COC1=C(O)C=CC(=C1)C1=C(OC)C(=O)C2=C(O)C(OC)=C(OC)C=C2O1

InChI Identifier

InChI=1S/C19H18O8/c1-23-11-7-9(5-6-10(11)20)17-19(26-4)16(22)14-12(27-17)8-13(24-2)18(25-3)15(14)21/h5-8,20-21H,1-4H3

InChI Key

NBVTYGIYKCPHQN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 7-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C7 atom of the flavonoid backbone.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

O-methylated flavonoids

Direct Parent

7-O-methylated flavonoids

Alternative Parents

Substituents

3p-methoxyflavonoid-skeleton
3-methoxyflavonoid-skeleton
6-methoxyflavonoid-skeleton
7-methoxyflavonoid-skeleton
4'-hydroxyflavonoid
5-hydroxyflavonoid
Flavone
Hydroxyflavonoid
3-methoxychromone
Chromone
Benzopyran
Methoxyphenol
1-benzopyran
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Pyranone
Phenol
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Pyran
Monocyclic benzene moiety
Vinylogous acid
Heteroaromatic compound
Organoheterocyclic compound
Oxacycle
Ether
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

dihydroxyflavone (CHEBI:3689 )
tetramethoxyflavone (CHEBI:3689 )
flavonols (C10030 )
Flavones and Flavonols (C10030 )
Flavones and Flavonols (LMPK12113009 )
a flavonol derivative (CPD-10529 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

German camomile (FooDB: FOOD00107)

Process

Not Available

Role

Biological role

Industrial application

Manufacturing industry

Material processing agent

Coloring agent

Fluorescent agent

antiviral agent (HMDB: HMDB0250217)

Agriculture

Pesticide

Insecticide

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	2.66	ALOGPS
logP	2.4	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	8.68	ChemAxon
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	103.68 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	97.04 m³·mol⁻¹	ChemAxon
Polarizability	37.69 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	184.428	30932474
DeepCCS	[M-H]-	182.07	30932474
DeepCCS	[M-2H]-	216.019	30932474
DeepCCS	[M+Na]+	191.247	30932474
AllCCS	[M+H]+	186.8	32859911
AllCCS	[M+H-H2O]+	183.7	32859911
AllCCS	[M+NH4]+	189.6	32859911
AllCCS	[M+Na]+	190.5	32859911
AllCCS	[M-H]-	189.6	32859911
AllCCS	[M+Na-2H]-	189.5	32859911
AllCCS	[M+HCOO]-	189.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Chrysosplenetin	COC1=C(O)C=CC(=C1)C1=C(OC)C(=O)C2=C(O)C(OC)=C(OC)C=C2O1	5210.7	Standard polar	33892256
Chrysosplenetin	COC1=C(O)C=CC(=C1)C1=C(OC)C(=O)C2=C(O)C(OC)=C(OC)C=C2O1	3325.2	Standard non polar	33892256
Chrysosplenetin	COC1=C(O)C=CC(=C1)C1=C(OC)C(=O)C2=C(O)C(OC)=C(OC)C=C2O1	3324.1	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 - Chrysosplenetin GC-MS (Non-derivatized) - 70eV, Positive	splash10-053u-0409000000-d559b86cae3571bc7dec	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chrysosplenetin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chrysosplenetin GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chrysosplenetin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chrysosplenetin GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chrysosplenetin GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chrysosplenetin GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chrysosplenetin GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chrysosplenetin 10V, Positive-QTOF	splash10-004i-0009000000-a7773b685ad28ed4ce56	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chrysosplenetin 20V, Positive-QTOF	splash10-004i-0009000000-9460517c025500ef29b7	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chrysosplenetin 40V, Positive-QTOF	splash10-004j-0419000000-2d69ae848635ecce8c89	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chrysosplenetin 10V, Negative-QTOF	splash10-00di-0009000000-6a2aa5d29e3b4e9e92a4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chrysosplenetin 20V, Negative-QTOF	splash10-00di-0009000000-cf306e744283e0916735	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chrysosplenetin 40V, Negative-QTOF	splash10-00bi-1696000000-77c87d0953db58669557	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chrysosplenetin 10V, Positive-QTOF	splash10-004i-0009000000-15f06bca4340439c6e17	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chrysosplenetin 20V, Positive-QTOF	splash10-004i-0009000000-fe9c8251e8769f407bcd	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chrysosplenetin 40V, Positive-QTOF	splash10-00mk-2914000000-2ac91a29e9c7a90a0cb0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chrysosplenetin 10V, Negative-QTOF	splash10-00di-0009000000-0766b1754fab3c43817b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chrysosplenetin 20V, Negative-QTOF	splash10-00di-0309000000-824fafaaae841f86a50c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chrysosplenetin 40V, Negative-QTOF	splash10-00dm-1902000000-5ac8b28570bdd73eed9a	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

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Chrysosplenetin

METLIN ID

Not Available

PubChem Compound

5281608

PDB ID

Not Available

ChEBI ID

3689

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1486641

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 Chrysosplenetin (HMDB0250217)

MOL for HMDB0250217 (Chrysosplenetin)

3D MOL for HMDB0250217 (Chrysosplenetin)

3D SDF for HMDB0250217 (Chrysosplenetin)

3D-SDF for HMDB0250217 (Chrysosplenetin)

PDB for HMDB0250217 (Chrysosplenetin)

3D PDB for HMDB0250217 (Chrysosplenetin)

SMILES for HMDB0250217 (Chrysosplenetin)

INCHI for HMDB0250217 (Chrysosplenetin)

Structure for HMDB0250217 (Chrysosplenetin)

3D Structure for HMDB0250217 (Chrysosplenetin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra