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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 08:06:47 UTC

Update Date

2021-09-26 23:02:42 UTC

HMDB ID

HMDB0250955

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Dehydroglyasperin D

Description

4-[5,7-dimethoxy-6-(3-methylbut-2-en-1-yl)-2H-chromen-3-yl]benzene-1,3-diol belongs to the class of organic compounds known as 7-o-methylated isoflavonoids. These are isoflavonoids with methoxy groups attached to the C7 atom of the isoflavonoid backbone. Isoflavonoids are natural products derived from 3-phenylchromen-4-one. Based on a literature review very few articles have been published on 4-[5,7-dimethoxy-6-(3-methylbut-2-en-1-yl)-2H-chromen-3-yl]benzene-1,3-diol. This compound has been identified in human blood as reported by (PMID: 31557052 ). Dehydroglyasperin d is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Dehydroglyasperin D 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


  Mrv1533004151517382D          

 27 29  0  0  0  0            999 V2000
   -0.7145   -0.4125    0.0000 C   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
    0.7145   -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
    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 O   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 C   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
    0.7145   -2.8875    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
   -0.7145   -1.2375    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
   -1.4289   -2.4750    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
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   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
    3.5724   -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  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  5 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  2  0  0  0  0
  3 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
  8 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 20 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END

HMDB0250955
     RDKit          3D
Dehydroglyasperin D
 51 53  0  0  0  0  0  0  0  0999 V2000
   -3.4272   -2.8393    2.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2411   -1.5316    1.6009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0071   -1.0563    1.1800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8934   -1.8935    1.1880 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3634   -1.4737    0.7788 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5316   -0.1837    0.3460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5462    0.6666    0.3260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3393    1.9656   -0.1182 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5058    2.2109   -1.5047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8140    0.2302    0.7427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9286    1.1868    0.6973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8396    0.9594   -0.4289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1408    0.7574   -0.3355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9633    0.5341   -1.5761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8475    0.7551    0.9522 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8779    0.2252   -0.0800 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9241   -0.5629   -0.0721 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2756   -0.1924   -0.4875 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3006   -1.1376   -0.4311 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5981   -0.8844   -0.7980 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9445    0.3539   -1.2499 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2729    0.5617   -1.6099 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9810    1.3066   -1.3223 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6534    1.0434   -0.9457 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7615    2.0724   -1.0572 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7485   -1.9742    0.4009 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4641   -2.3055    0.7880 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5124   -3.0635    1.9870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9977   -3.0254    3.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9395   -3.5691    1.3522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0224   -2.9021    1.5260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5174    2.6456   -1.7239 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3080    2.8708   -1.8537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4707    1.2604   -2.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5190    1.1532    1.6612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5143    2.2200    0.6789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3926    0.9582   -1.4426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4759   -0.4463   -1.4800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3439    0.6063   -2.4707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7244    1.3572   -1.6396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9076    0.4017    0.8465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9392    1.8138    1.2831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3960    0.1084    1.7042 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9576    1.2338   -0.4071 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0697   -2.1238   -0.0814 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3454   -1.6637   -0.7296 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9349    0.8855   -0.9153 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2567    2.2908   -1.6816 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0511    2.9672   -1.3924 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1143   -2.5983   -0.4697 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4318   -2.1745    1.2561 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  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 13 15  1  0
  6 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 17 26  1  0
 26 27  1  0
 10  3  1  0
 24 18  1  0
 27  5  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  9 32  1  0
  9 33  1  0
  9 34  1  0
 11 35  1  0
 11 36  1  0
 12 37  1  0
 14 38  1  0
 14 39  1  0
 14 40  1  0
 15 41  1  0
 15 42  1  0
 15 43  1  0
 16 44  1  0
 19 45  1  0
 20 46  1  0
 22 47  1  0
 23 48  1  0
 25 49  1  0
 26 50  1  0
 26 51  1  0
M  END


  Mrv1533004151517382D          

 27 29  0  0  0  0            999 V2000
   -0.7145   -0.4125    0.0000 C   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
    0.7145   -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
    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 O   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 C   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
    0.7145   -2.8875    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
   -0.7145   -1.2375    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
   -1.4289   -2.4750    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
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   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
    3.5724   -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  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  5 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  2  0  0  0  0
  3 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
  8 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 20 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0250955

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC2=C(C=C(CO2)C2=CC=C(O)C=C2O)C(OC)=C1CC=C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C22H24O5/c1-13(2)5-7-17-20(25-3)11-21-18(22(17)26-4)9-14(12-27-21)16-8-6-15(23)10-19(16)24/h5-6,8-11,23-24H,7,12H2,1-4H3

> <INCHI_KEY>
QHJJASRUTXHRAL-UHFFFAOYSA-N

> <FORMULA>
C22H24O5

> <MOLECULAR_WEIGHT>
368.429

> <EXACT_MASS>
368.162373873

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
40.74339157554415

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[5,7-dimethoxy-6-(3-methylbut-2-en-1-yl)-2H-chromen-3-yl]benzene-1,3-diol

> <ALOGPS_LOGP>
3.99

> <JCHEM_LOGP>
4.4987099273333335

> <ALOGPS_LOGS>
-4.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.057058382924337

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.755404342535352

> <JCHEM_PKA_STRONGEST_BASIC>
-4.398325280676452

> <JCHEM_POLAR_SURFACE_AREA>
68.15

> <JCHEM_REFRACTIVITY>
106.9024

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.89e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[5,7-dimethoxy-6-(3-methylbut-2-en-1-yl)-2H-chromen-3-yl]benzene-1,3-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0250955
     RDKit          3D
Dehydroglyasperin D
 51 53  0  0  0  0  0  0  0  0999 V2000
   -3.4272   -2.8393    2.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2411   -1.5316    1.6009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0071   -1.0563    1.1800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8934   -1.8935    1.1880 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3634   -1.4737    0.7788 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5316   -0.1837    0.3460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5462    0.6666    0.3260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3393    1.9656   -0.1182 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5058    2.2109   -1.5047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8140    0.2302    0.7427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9286    1.1868    0.6973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8396    0.9594   -0.4289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1408    0.7574   -0.3355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9633    0.5341   -1.5761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8475    0.7551    0.9522 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8779    0.2252   -0.0800 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9241   -0.5629   -0.0721 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2756   -0.1924   -0.4875 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3006   -1.1376   -0.4311 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5981   -0.8844   -0.7980 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9445    0.3539   -1.2499 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2729    0.5617   -1.6099 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9810    1.3066   -1.3223 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6534    1.0434   -0.9457 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7615    2.0724   -1.0572 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7485   -1.9742    0.4009 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4641   -2.3055    0.7880 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5124   -3.0635    1.9870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9977   -3.0254    3.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9395   -3.5691    1.3522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0224   -2.9021    1.5260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5174    2.6456   -1.7239 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3080    2.8708   -1.8537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4707    1.2604   -2.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5190    1.1532    1.6612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5143    2.2200    0.6789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3926    0.9582   -1.4426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4759   -0.4463   -1.4800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3439    0.6063   -2.4707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7244    1.3572   -1.6396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9076    0.4017    0.8465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9392    1.8138    1.2831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3960    0.1084    1.7042 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9576    1.2338   -0.4071 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0697   -2.1238   -0.0814 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3454   -1.6637   -0.7296 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9349    0.8855   -0.9153 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2567    2.2908   -1.6816 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0511    2.9672   -1.3924 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1143   -2.5983   -0.4697 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4318   -2.1745    1.2561 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  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 13 15  1  0
  6 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 17 26  1  0
 26 27  1  0
 10  3  1  0
 24 18  1  0
 27  5  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  9 32  1  0
  9 33  1  0
  9 34  1  0
 11 35  1  0
 11 36  1  0
 12 37  1  0
 14 38  1  0
 14 39  1  0
 14 40  1  0
 15 41  1  0
 15 42  1  0
 15 43  1  0
 16 44  1  0
 19 45  1  0
 20 46  1  0
 22 47  1  0
 23 48  1  0
 25 49  1  0
 26 50  1  0
 26 51  1  0
M  END

HEADER    PROTEIN                                 15-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-APR-15         0                                  
HETATM    1  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       5.335   0.000   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       1.334  -5.390   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       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.667  -4.620   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       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      12.003  -5.390   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       6.668  -5.390   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   14                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   20                                                  
CONECT    9    8   10                                                       
CONECT   10    9    5   11                                                  
CONECT   11   10   12   14                                                  
CONECT   12   11   13                                                       
CONECT   13   12                                                            
CONECT   14   11    3   15                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20    8   21   26                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   20   27                                                  
CONECT   27   26                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   58    0
END

COMPND    HMDB0250955
HETATM    1  C1  UNL     1      -3.427  -2.839   2.043  1.00  0.00           C  
HETATM    2  O1  UNL     1      -3.241  -1.532   1.601  1.00  0.00           O  
HETATM    3  C2  UNL     1      -2.007  -1.056   1.180  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.893  -1.894   1.188  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.363  -1.474   0.779  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.532  -0.184   0.346  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.546   0.667   0.326  1.00  0.00           C  
HETATM    8  O2  UNL     1      -0.339   1.966  -0.118  1.00  0.00           O  
HETATM    9  C7  UNL     1      -0.506   2.211  -1.505  1.00  0.00           C  
HETATM   10  C8  UNL     1      -1.814   0.230   0.743  1.00  0.00           C  
HETATM   11  C9  UNL     1      -2.929   1.187   0.697  1.00  0.00           C  
HETATM   12  C10 UNL     1      -3.840   0.959  -0.429  1.00  0.00           C  
HETATM   13  C11 UNL     1      -5.141   0.757  -0.335  1.00  0.00           C  
HETATM   14  C12 UNL     1      -5.963   0.534  -1.576  1.00  0.00           C  
HETATM   15  C13 UNL     1      -5.847   0.755   0.952  1.00  0.00           C  
HETATM   16  C14 UNL     1       1.878   0.225  -0.080  1.00  0.00           C  
HETATM   17  C15 UNL     1       2.924  -0.563  -0.072  1.00  0.00           C  
HETATM   18  C16 UNL     1       4.276  -0.192  -0.488  1.00  0.00           C  
HETATM   19  C17 UNL     1       5.301  -1.138  -0.431  1.00  0.00           C  
HETATM   20  C18 UNL     1       6.598  -0.884  -0.798  1.00  0.00           C  
HETATM   21  C19 UNL     1       6.945   0.354  -1.250  1.00  0.00           C  
HETATM   22  O3  UNL     1       8.273   0.562  -1.610  1.00  0.00           O  
HETATM   23  C20 UNL     1       5.981   1.307  -1.322  1.00  0.00           C  
HETATM   24  C21 UNL     1       4.653   1.043  -0.946  1.00  0.00           C  
HETATM   25  O4  UNL     1       3.761   2.072  -1.057  1.00  0.00           O  
HETATM   26  C22 UNL     1       2.749  -1.974   0.401  1.00  0.00           C  
HETATM   27  O5  UNL     1       1.464  -2.305   0.788  1.00  0.00           O  
HETATM   28  H1  UNL     1      -4.512  -3.064   1.987  1.00  0.00           H  
HETATM   29  H2  UNL     1      -2.998  -3.025   3.051  1.00  0.00           H  
HETATM   30  H3  UNL     1      -2.940  -3.569   1.352  1.00  0.00           H  
HETATM   31  H4  UNL     1      -1.022  -2.902   1.526  1.00  0.00           H  
HETATM   32  H5  UNL     1      -1.517   2.646  -1.724  1.00  0.00           H  
HETATM   33  H6  UNL     1       0.308   2.871  -1.854  1.00  0.00           H  
HETATM   34  H7  UNL     1      -0.471   1.260  -2.090  1.00  0.00           H  
HETATM   35  H8  UNL     1      -3.519   1.153   1.661  1.00  0.00           H  
HETATM   36  H9  UNL     1      -2.514   2.220   0.679  1.00  0.00           H  
HETATM   37  H10 UNL     1      -3.393   0.958  -1.443  1.00  0.00           H  
HETATM   38  H11 UNL     1      -6.476  -0.446  -1.480  1.00  0.00           H  
HETATM   39  H12 UNL     1      -5.344   0.606  -2.471  1.00  0.00           H  
HETATM   40  H13 UNL     1      -6.724   1.357  -1.640  1.00  0.00           H  
HETATM   41  H14 UNL     1      -6.908   0.402   0.847  1.00  0.00           H  
HETATM   42  H15 UNL     1      -5.939   1.814   1.283  1.00  0.00           H  
HETATM   43  H16 UNL     1      -5.396   0.108   1.704  1.00  0.00           H  
HETATM   44  H17 UNL     1       1.958   1.234  -0.407  1.00  0.00           H  
HETATM   45  H18 UNL     1       5.070  -2.124  -0.081  1.00  0.00           H  
HETATM   46  H19 UNL     1       7.345  -1.664  -0.730  1.00  0.00           H  
HETATM   47  H20 UNL     1       8.935   0.886  -0.915  1.00  0.00           H  
HETATM   48  H21 UNL     1       6.257   2.291  -1.682  1.00  0.00           H  
HETATM   49  H22 UNL     1       4.051   2.967  -1.392  1.00  0.00           H  
HETATM   50  H23 UNL     1       3.114  -2.598  -0.470  1.00  0.00           H  
HETATM   51  H24 UNL     1       3.432  -2.174   1.256  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3
CONECT    3    4    4   10
CONECT    4    5   31
CONECT    5    6    6   27
CONECT    6    7   16
CONECT    7    8   10   10
CONECT    8    9
CONECT    9   32   33   34
CONECT   10   11
CONECT   11   12   35   36
CONECT   12   13   13   37
CONECT   13   14   15
CONECT   14   38   39   40
CONECT   15   41   42   43
CONECT   16   17   17   44
CONECT   17   18   26
CONECT   18   19   19   24
CONECT   19   20   45
CONECT   20   21   21   46
CONECT   21   22   23
CONECT   22   47
CONECT   23   24   24   48
CONECT   24   25
CONECT   25   49
CONECT   26   27   50   51
END

HMDB0250955
     RDKit          3D
Dehydroglyasperin D
 51 53  0  0  0  0  0  0  0  0999 V2000
   -3.4272   -2.8393    2.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2411   -1.5316    1.6009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0071   -1.0563    1.1800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8934   -1.8935    1.1880 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3634   -1.4737    0.7788 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5316   -0.1837    0.3460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5462    0.6666    0.3260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3393    1.9656   -0.1182 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5058    2.2109   -1.5047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8140    0.2302    0.7427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9286    1.1868    0.6973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8396    0.9594   -0.4289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1408    0.7574   -0.3355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9633    0.5341   -1.5761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8475    0.7551    0.9522 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8779    0.2252   -0.0800 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9241   -0.5629   -0.0721 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2756   -0.1924   -0.4875 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3006   -1.1376   -0.4311 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5981   -0.8844   -0.7980 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9445    0.3539   -1.2499 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2729    0.5617   -1.6099 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9810    1.3066   -1.3223 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6534    1.0434   -0.9457 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7615    2.0724   -1.0572 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7485   -1.9742    0.4009 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4641   -2.3055    0.7880 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5124   -3.0635    1.9870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9977   -3.0254    3.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9395   -3.5691    1.3522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0224   -2.9021    1.5260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5174    2.6456   -1.7239 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3080    2.8708   -1.8537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4707    1.2604   -2.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5190    1.1532    1.6612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5143    2.2200    0.6789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3926    0.9582   -1.4426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4759   -0.4463   -1.4800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3439    0.6063   -2.4707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7244    1.3572   -1.6396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9076    0.4017    0.8465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9392    1.8138    1.2831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3960    0.1084    1.7042 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9576    1.2338   -0.4071 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0697   -2.1238   -0.0814 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3454   -1.6637   -0.7296 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9349    0.8855   -0.9153 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2567    2.2908   -1.6816 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0511    2.9672   -1.3924 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1143   -2.5983   -0.4697 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4318   -2.1745    1.2561 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  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 13 15  1  0
  6 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 17 26  1  0
 26 27  1  0
 10  3  1  0
 24 18  1  0
 27  5  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  9 32  1  0
  9 33  1  0
  9 34  1  0
 11 35  1  0
 11 36  1  0
 12 37  1  0
 14 38  1  0
 14 39  1  0
 14 40  1  0
 15 41  1  0
 15 42  1  0
 15 43  1  0
 16 44  1  0
 19 45  1  0
 20 46  1  0
 22 47  1  0
 23 48  1  0
 25 49  1  0
 26 50  1  0
 26 51  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₂H₂₄O₅

Average Molecular Weight

368.429

Monoisotopic Molecular Weight

368.162373873

IUPAC Name

4-[5,7-dimethoxy-6-(3-methylbut-2-en-1-yl)-2H-chromen-3-yl]benzene-1,3-diol

Traditional Name

4-[5,7-dimethoxy-6-(3-methylbut-2-en-1-yl)-2H-chromen-3-yl]benzene-1,3-diol

CAS Registry Number

Not Available

SMILES

COC1=CC2=C(C=C(CO2)C2=CC=C(O)C=C2O)C(OC)=C1CC=C(C)C

InChI Identifier

InChI=1S/C22H24O5/c1-13(2)5-7-17-20(25-3)11-21-18(22(17)26-4)9-14(12-27-21)16-8-6-15(23)10-19(16)24/h5-6,8-11,23-24H,7,12H2,1-4H3

InChI Key

QHJJASRUTXHRAL-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 7-o-methylated isoflavonoids. These are isoflavonoids with methoxy groups attached to the C7 atom of the isoflavonoid backbone. Isoflavonoids are natural products derived from 3-phenylchromen-4-one.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Isoflavonoids

Sub Class

O-methylated isoflavonoids

Direct Parent

7-O-methylated isoflavonoids

Alternative Parents

Substituents

5-methoxyisoflavonoid-skeleton
7-methoxyisoflavonoid-skeleton
Hydroxyisoflavonoid
Isoflav-3-ene skeleton
Benzopyran
1-benzopyran
Anisole
Resorcinol
Phenol ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Monocyclic benzene moiety
Benzenoid
Organoheterocyclic compound
Oxacycle
Ether
Hydrocarbon derivative
Organic oxygen compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	3.99	ALOGPS
logP	4.5	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	8.76	ChemAxon
pKa (Strongest Basic)	-4.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	68.15 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	106.9 m³·mol⁻¹	ChemAxon
Polarizability	40.74 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]+	188.81	30932474
DeepCCS	[M-H]-	186.452	30932474
DeepCCS	[M-2H]-	220.589	30932474
DeepCCS	[M+Na]+	195.817	30932474
AllCCS	[M+H]+	189.5	32859911
AllCCS	[M+H-H2O]+	186.8	32859911
AllCCS	[M+NH4]+	192.0	32859911
AllCCS	[M+Na]+	192.7	32859911
AllCCS	[M-H]-	191.8	32859911
AllCCS	[M+Na-2H]-	191.2	32859911
AllCCS	[M+HCOO]-	190.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Dehydroglyasperin D	COC1=CC2=C(C=C(CO2)C2=CC=C(O)C=C2O)C(OC)=C1CC=C(C)C	4122.9	Standard polar	33892256
Dehydroglyasperin D	COC1=CC2=C(C=C(CO2)C2=CC=C(O)C=C2O)C(OC)=C1CC=C(C)C	3081.3	Standard non polar	33892256
Dehydroglyasperin D	COC1=CC2=C(C=C(CO2)C2=CC=C(O)C=C2O)C(OC)=C1CC=C(C)C	3342.4	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 - Dehydroglyasperin D GC-MS (Non-derivatized) - 70eV, Positive	splash10-0udi-1009000000-b4daf5fb9ceb7674afb3	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dehydroglyasperin D GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dehydroglyasperin D GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dehydroglyasperin D GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dehydroglyasperin D GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dehydroglyasperin D GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dehydroglyasperin D GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dehydroglyasperin D 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 - Dehydroglyasperin D 10V, Positive-QTOF	splash10-02t9-0009000000-cfae464195fbf36737a1	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dehydroglyasperin D 20V, Positive-QTOF	splash10-03di-0019000000-f49ffcf84153ec77be7b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dehydroglyasperin D 40V, Positive-QTOF	splash10-0v4r-7479000000-55ee6c7c00e2ac7283cc	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dehydroglyasperin D 10V, Negative-QTOF	splash10-014i-0009000000-7b7777091d83071e8781	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dehydroglyasperin D 20V, Negative-QTOF	splash10-014i-0019000000-eb5557300ab582a4f6ed	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dehydroglyasperin D 40V, Negative-QTOF	splash10-0159-1095000000-f6af89d23c2a698c8356	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

8285120

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for Dehydroglyasperin D (HMDB0250955)

MOL for HMDB0250955 (Dehydroglyasperin D)

3D MOL for HMDB0250955 (Dehydroglyasperin D)

3D SDF for HMDB0250955 (Dehydroglyasperin D)

3D-SDF for HMDB0250955 (Dehydroglyasperin D)

PDB for HMDB0250955 (Dehydroglyasperin D)

3D PDB for HMDB0250955 (Dehydroglyasperin D)

SMILES for HMDB0250955 (Dehydroglyasperin D)

INCHI for HMDB0250955 (Dehydroglyasperin D)

Structure for HMDB0250955 (Dehydroglyasperin D)

3D Structure for HMDB0250955 (Dehydroglyasperin D)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra