Hmdb loader

Showing metabocard for Isothymonin (HMDB0303738)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 04:15:28 UTC
Update Date2021-09-24 04:15:28 UTC
HMDB IDHMDB0303738
Secondary Accession NumbersNone
Metabolite Identification
Common NameIsothymonin
DescriptionIsothymonin is a member of the class of compounds known as 7-o-methylated flavonoids. 7-o-methylated flavonoids are flavonoids with methoxy groups attached to the C7 atom of the flavonoid backbone. Thus, isothymonin is considered to be a flavonoid lipid molecule. Isothymonin is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Isothymonin can be found in common thyme and spearmint, which makes isothymonin a potential biomarker for the consumption of these food products.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0303738 (Isothymonin)


  Mrv0541 02241209482D          

 26 28  0  0  0  0            999 V2000
   -3.5720   -1.2387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8571   -0.8262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8571   -0.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4284   -0.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4284   -0.8262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.0636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8571   -2.4748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    2.4748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    1.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7135    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7135    0.4111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7150    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7150    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4299    1.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4299    2.4748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4299   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4299    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8585    1.6498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5720    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8585    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5720    0.4124    0.0000 C   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
  2  7  2  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
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 25  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
Download

3D MOL for HMDB0303738 (Isothymonin)

HMDB0303738
     RDKit          3D
Isothymonin
 42 44  0  0  0  0  0  0  0  0999 V2000
    6.0959    0.9082   -1.2665 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0636   -0.3476   -0.6091 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8382   -0.8136   -0.1819 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6507   -0.1359   -0.3547 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4426   -0.6266    0.0827 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1703    0.0576   -0.0807 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1085    1.2778   -0.7054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1043    1.9577   -0.8755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1568    3.0662   -1.4435 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2269    1.3320   -0.3809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4605    1.9378   -0.5094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6916    3.1429   -1.1006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5583    1.2392    0.0194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8064    1.8280   -0.0981 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6753    1.6350   -1.1859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4401    0.0193    0.6354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5367   -0.6578    1.1528 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2825   -1.5639    0.3852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2060   -0.5772    0.7589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0794   -1.8267    1.3890 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1147    0.0849    0.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0607   -0.4817    0.3671 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4303   -1.8683    0.7298 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5949   -2.5650    0.9159 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7805   -2.0302    0.4591 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9524   -2.7354    0.6485 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7308    1.6700   -0.5311 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1089    1.1579   -1.6341 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3365    0.8652   -2.0741 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6896    0.8301   -0.8626 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9710    1.7852   -1.0992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1859    3.8268   -1.5323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3084    2.1934   -2.0814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7680    0.5826   -1.5033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6868    1.9942   -0.8882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0868   -2.5847    0.8104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0064   -1.5440   -0.6890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3764   -1.3485    0.4390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1846   -2.2811    1.4900 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4604   -2.2587    1.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5362   -3.5187    1.4204 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9207   -3.6264    1.1163 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  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  2  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
  5 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25  3  1  0
 22  6  1  0
 21 10  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  7 31  1  0
 12 32  1  0
 15 33  1  0
 15 34  1  0
 15 35  1  0
 18 36  1  0
 18 37  1  0
 18 38  1  0
 20 39  1  0
 23 40  1  0
 24 41  1  0
 26 42  1  0
M  END
Download

3D SDF for HMDB0303738 (Isothymonin)


  Mrv0541 02241209482D          

 26 28  0  0  0  0            999 V2000
   -3.5720   -1.2387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8571   -0.8262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8571   -0.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4284   -0.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4284   -0.8262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.0636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8571   -2.4748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    2.4748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    1.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7135    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7135    0.4111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7150    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7150    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4299    1.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4299    2.4748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4299   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4299    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8585    1.6498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5720    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8585    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5720    0.4124    0.0000 C   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
  2  7  2  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
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 25  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0303738

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(O)C=CC(=C1)C1=CC(=O)C2=C(O1)C(O)=C(OC)C(OC)=C2O

> <INCHI_IDENTIFIER>
InChI=1S/C18H16O8/c1-23-12-6-8(4-5-9(12)19)11-7-10(20)13-14(21)17(24-2)18(25-3)15(22)16(13)26-11/h4-7,19,21-22H,1-3H3

> <INCHI_KEY>
CSDGLNFYKPCMSZ-UHFFFAOYSA-N

> <FORMULA>
C18H16O8

> <MOLECULAR_WEIGHT>
360.3148

> <EXACT_MASS>
360.084517488

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
35.775226221804246

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,8-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6,7-dimethoxy-4H-chromen-4-one

> <ALOGPS_LOGP>
2.71

> <JCHEM_LOGP>
2.2336753366666664

> <ALOGPS_LOGS>
-3.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.412440031342857

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.795049677375768

> <JCHEM_PKA_STRONGEST_BASIC>
-4.288281297084695

> <JCHEM_POLAR_SURFACE_AREA>
114.68000000000002

> <JCHEM_REFRACTIVITY>
92.30349999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.56e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
isothymonin

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0303738 (Isothymonin)

HMDB0303738
     RDKit          3D
Isothymonin
 42 44  0  0  0  0  0  0  0  0999 V2000
    6.0959    0.9082   -1.2665 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0636   -0.3476   -0.6091 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8382   -0.8136   -0.1819 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6507   -0.1359   -0.3547 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4426   -0.6266    0.0827 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1703    0.0576   -0.0807 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1085    1.2778   -0.7054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1043    1.9577   -0.8755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1568    3.0662   -1.4435 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2269    1.3320   -0.3809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4605    1.9378   -0.5094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6916    3.1429   -1.1006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5583    1.2392    0.0194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8064    1.8280   -0.0981 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6753    1.6350   -1.1859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4401    0.0193    0.6354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5367   -0.6578    1.1528 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2825   -1.5639    0.3852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2060   -0.5772    0.7589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0794   -1.8267    1.3890 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1147    0.0849    0.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0607   -0.4817    0.3671 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4303   -1.8683    0.7298 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5949   -2.5650    0.9159 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7805   -2.0302    0.4591 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9524   -2.7354    0.6485 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7308    1.6700   -0.5311 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1089    1.1579   -1.6341 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3365    0.8652   -2.0741 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6896    0.8301   -0.8626 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9710    1.7852   -1.0992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1859    3.8268   -1.5323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3084    2.1934   -2.0814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7680    0.5826   -1.5033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6868    1.9942   -0.8882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0868   -2.5847    0.8104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0064   -1.5440   -0.6890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3764   -1.3485    0.4390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1846   -2.2811    1.4900 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4604   -2.2587    1.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5362   -3.5187    1.4204 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9207   -3.6264    1.1163 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  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  2  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
  5 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25  3  1  0
 22  6  1  0
 21 10  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  7 31  1  0
 12 32  1  0
 15 33  1  0
 15 34  1  0
 15 35  1  0
 18 36  1  0
 18 37  1  0
 18 38  1  0
 20 39  1  0
 23 40  1  0
 24 41  1  0
 26 42  1  0
M  END
Download

PDB for HMDB0303738 (Isothymonin)

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  O   UNK     0      -6.668  -2.312   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -5.333  -1.542   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.333  -0.002   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.001   0.767   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.666  -0.002   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.666  -1.542   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.001  -2.312   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -4.001  -3.852   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -5.333  -4.620   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       0.000   3.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.332   2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.332   0.767   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       1.335   0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.335   2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.669   3.080   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       2.669   4.620   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       2.669  -1.540   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       2.669   0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.001   0.770   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       5.336   3.080   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       5.336   0.000   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       6.668   0.770   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   13                                                  
CONECT    6    5    7                                                       
CONECT    7    2    6    8                                                  
CONECT    8    7    9                                                       
CONECT    9    8                                                            
CONECT   10   11                                                            
CONECT   11   10   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13    5   12   14                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   11   15   17                                                  
CONECT   17   16   18   22                                                  
CONECT   18   17                                                            
CONECT   19   20                                                            
CONECT   20   15   19   21                                                  
CONECT   21   20   22   25                                                  
CONECT   22   17   21   23                                                  
CONECT   23   22   24                                                       
CONECT   24   23                                                            
CONECT   25   21   26                                                       
CONECT   26   25                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   56    0
END
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3D PDB for HMDB0303738 (Isothymonin)

COMPND    HMDB0303738
HETATM    1  C1  UNL     1       6.096   0.908  -1.267  1.00  0.00           C  
HETATM    2  O1  UNL     1       6.064  -0.348  -0.609  1.00  0.00           O  
HETATM    3  C2  UNL     1       4.838  -0.814  -0.182  1.00  0.00           C  
HETATM    4  C3  UNL     1       3.651  -0.136  -0.355  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.443  -0.627   0.083  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.170   0.058  -0.081  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.108   1.278  -0.705  1.00  0.00           C  
HETATM    8  C7  UNL     1      -0.104   1.958  -0.875  1.00  0.00           C  
HETATM    9  O2  UNL     1      -0.157   3.066  -1.443  1.00  0.00           O  
HETATM   10  C8  UNL     1      -1.227   1.332  -0.381  1.00  0.00           C  
HETATM   11  C9  UNL     1      -2.460   1.938  -0.509  1.00  0.00           C  
HETATM   12  O3  UNL     1      -2.692   3.143  -1.101  1.00  0.00           O  
HETATM   13  C10 UNL     1      -3.558   1.239   0.019  1.00  0.00           C  
HETATM   14  O4  UNL     1      -4.806   1.828  -0.098  1.00  0.00           O  
HETATM   15  C11 UNL     1      -5.675   1.635  -1.186  1.00  0.00           C  
HETATM   16  C12 UNL     1      -3.440   0.019   0.635  1.00  0.00           C  
HETATM   17  O5  UNL     1      -4.537  -0.658   1.153  1.00  0.00           O  
HETATM   18  C13 UNL     1      -5.282  -1.564   0.385  1.00  0.00           C  
HETATM   19  C14 UNL     1      -2.206  -0.577   0.759  1.00  0.00           C  
HETATM   20  O6  UNL     1      -2.079  -1.827   1.389  1.00  0.00           O  
HETATM   21  C15 UNL     1      -1.115   0.085   0.250  1.00  0.00           C  
HETATM   22  O7  UNL     1       0.061  -0.482   0.367  1.00  0.00           O  
HETATM   23  C16 UNL     1       2.430  -1.868   0.730  1.00  0.00           C  
HETATM   24  C17 UNL     1       3.595  -2.565   0.916  1.00  0.00           C  
HETATM   25  C18 UNL     1       4.780  -2.030   0.459  1.00  0.00           C  
HETATM   26  O8  UNL     1       5.952  -2.735   0.649  1.00  0.00           O  
HETATM   27  H1  UNL     1       5.731   1.670  -0.531  1.00  0.00           H  
HETATM   28  H2  UNL     1       7.109   1.158  -1.634  1.00  0.00           H  
HETATM   29  H3  UNL     1       5.336   0.865  -2.074  1.00  0.00           H  
HETATM   30  H4  UNL     1       3.690   0.830  -0.863  1.00  0.00           H  
HETATM   31  H5  UNL     1       1.971   1.785  -1.099  1.00  0.00           H  
HETATM   32  H6  UNL     1      -2.186   3.827  -1.532  1.00  0.00           H  
HETATM   33  H7  UNL     1      -5.308   2.193  -2.081  1.00  0.00           H  
HETATM   34  H8  UNL     1      -5.768   0.583  -1.503  1.00  0.00           H  
HETATM   35  H9  UNL     1      -6.687   1.994  -0.888  1.00  0.00           H  
HETATM   36  H10 UNL     1      -5.087  -2.585   0.810  1.00  0.00           H  
HETATM   37  H11 UNL     1      -5.006  -1.544  -0.689  1.00  0.00           H  
HETATM   38  H12 UNL     1      -6.376  -1.349   0.439  1.00  0.00           H  
HETATM   39  H13 UNL     1      -1.185  -2.281   1.490  1.00  0.00           H  
HETATM   40  H14 UNL     1       1.460  -2.259   1.079  1.00  0.00           H  
HETATM   41  H15 UNL     1       3.536  -3.519   1.420  1.00  0.00           H  
HETATM   42  H16 UNL     1       5.921  -3.626   1.116  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3
CONECT    3    4    4   25
CONECT    4    5   30
CONECT    5    6   23   23
CONECT    6    7    7   22
CONECT    7    8   31
CONECT    8    9    9   10
CONECT   10   11   11   21
CONECT   11   12   13
CONECT   12   32
CONECT   13   14   16   16
CONECT   14   15
CONECT   15   33   34   35
CONECT   16   17   19
CONECT   17   18
CONECT   18   36   37   38
CONECT   19   20   21   21
CONECT   20   39
CONECT   21   22
CONECT   23   24   40
CONECT   24   25   25   41
CONECT   25   26
CONECT   26   42
END
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SMILES for HMDB0303738 (Isothymonin)

COC1=C(O)C=CC(=C1)C1=CC(=O)C2=C(O1)C(O)=C(OC)C(OC)=C2O
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INCHI for HMDB0303738 (Isothymonin)

InChI=1S/C18H16O8/c1-23-12-6-8(4-5-9(12)19)11-7-10(20)13-14(21)17(24-2)18(25-3)15(22)16(13)26-11/h4-7,19,21-22H,1-3H3
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC18H16O8
Average Molecular Weight360.3148
Monoisotopic Molecular Weight360.084517488
IUPAC Name5,8-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6,7-dimethoxy-4H-chromen-4-one
Traditional Nameisothymonin
CAS Registry NumberNot Available
SMILES
COC1=C(O)C=CC(=C1)C1=CC(=O)C2=C(O1)C(O)=C(OC)C(OC)=C2O
InChI Identifier
InChI=1S/C18H16O8/c1-23-12-6-8(4-5-9(12)19)11-7-10(20)13-14(21)17(24-2)18(25-3)15(22)16(13)26-11/h4-7,19,21-22H,1-3H3
InChI KeyCSDGLNFYKPCMSZ-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.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassFlavonoids
Sub ClassO-methylated flavonoids
Direct Parent7-O-methylated flavonoids
Alternative Parents
Substituents
  • 7-methoxyflavonoid-skeleton
  • 6-methoxyflavonoid-skeleton
  • 3p-methoxyflavonoid-skeleton
  • Flavone
  • Hydroxyflavonoid
  • 8-hydroxyflavonoid
  • 5-hydroxyflavonoid
  • 4'-hydroxyflavonoid
  • Chromone
  • Benzopyran
  • 1-benzopyran
  • Methoxyphenol
  • Anisole
  • Methoxybenzene
  • Phenoxy compound
  • Phenol ether
  • Alkyl aryl ether
  • Pyranone
  • Phenol
  • 1-hydroxy-2-unsubstituted benzenoid
  • Pyran
  • Monocyclic benzene moiety
  • Benzenoid
  • Vinylogous acid
  • Heteroaromatic compound
  • Ether
  • Organoheterocyclic compound
  • Oxacycle
  • Organic oxygen compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
Role
Biological roleIndirect biological role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP2.71ALOGPS
logP2.23ChemAxon
logS-3.7ALOGPS
pKa (Strongest Acidic)8.8ChemAxon
pKa (Strongest Basic)-4.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area114.68 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity92.3 m³·mol⁻¹ChemAxon
Polarizability35.78 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+182.79632859911
AllCCS[M+H-H2O]+179.57832859911
AllCCS[M+Na]+186.62832859911
AllCCS[M+NH4]+185.77332859911
AllCCS[M-H]-183.89832859911
AllCCS[M+Na-2H]-183.52632859911
AllCCS[M+HCOO]-183.26532859911
DeepCCS[M+H]+180.93530932474
DeepCCS[M-H]-178.57730932474
DeepCCS[M-2H]-212.60430932474
DeepCCS[M+Na]+187.83330932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isothymonin 10V, Positive-QTOFsplash10-03di-0009000000-5fc2cb4cdb5932f196392019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isothymonin 20V, Positive-QTOFsplash10-03e9-0009000000-49d69a43092ea1c7e5112019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isothymonin 40V, Positive-QTOFsplash10-00y1-1913000000-c5b80ae56abdb92402192019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isothymonin 10V, Negative-QTOFsplash10-0a4i-0009000000-4f2103d3b024987630f42019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isothymonin 20V, Negative-QTOFsplash10-0a4l-0019000000-64acb30b57539e02d2902019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isothymonin 40V, Negative-QTOFsplash10-0629-2493000000-d06cf4fc4b05f594b14d2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isothymonin 10V, Positive-QTOFsplash10-03di-0009000000-ef0e36da9abfe27aa0762021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isothymonin 20V, Positive-QTOFsplash10-03di-0009000000-c383b2e8879413a775be2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isothymonin 40V, Positive-QTOFsplash10-0uxs-0209000000-44e3ece9be90415ffbcc2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isothymonin 10V, Negative-QTOFsplash10-0a4i-0009000000-1b2458f70b43c2827ff82021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isothymonin 20V, Negative-QTOFsplash10-0aou-0009000000-4c3c8fe1d4a9cb77292d2021-10-21Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB020226
KNApSAcK IDC00013337
Chemspider ID9900735
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound11726019
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available