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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:23:13 UTC

Update Date

2022-03-07 02:55:37 UTC

HMDB ID

HMDB0038102

Secondary Accession Numbers

HMDB38102

Metabolite Identification

Common Name

(R)-Hispaglabridin A

Description

(R)-Hispaglabridin A belongs to the class of organic compounds known as pyranoisoflavonoids. These are isoflavonoids that contain a pyran ring fused to either of the A, B, or C ring of the isoflavonoid skeleton (R)-Hispaglabridin A has been detected, but not quantified in, several different foods, such as green tea, herbal tea, black tea, herbs and spices, and red tea. This could make (R)-hispaglabridin a a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on (R)-Hispaglabridin A.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv0541 05061310132D          

 29 32  0  0  0  0            999 V2000
   -3.4105   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6480   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6465    0.9428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6465   -0.1178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4105   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5855   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8230   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5855    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4105    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  5  1  0  0  0  0
  9  8  2  0  0  0  0
 10  6  2  0  0  0  0
 12 11  2  0  0  0  0
 15  1  1  0  0  0  0
 15  2  1  0  0  0  0
 15  5  2  0  0  0  0
 16  6  1  0  0  0  0
 16 13  1  0  0  0  0
 17 13  1  0  0  0  0
 17 14  1  0  0  0  0
 18  8  1  0  0  0  0
 18 17  1  0  0  0  0
 19  7  1  0  0  0  0
 20 11  1  0  0  0  0
 21  9  1  0  0  0  0
 21 19  2  0  0  0  0
 22 10  1  0  0  0  0
 22 20  2  0  0  0  0
 23 18  2  0  0  0  0
 23 19  1  0  0  0  0
 24 16  2  0  0  0  0
 24 20  1  0  0  0  0
 25  3  1  0  0  0  0
 25  4  1  0  0  0  0
 25 12  1  0  0  0  0
 26 21  1  0  0  0  0
 27 23  1  0  0  0  0
 28 14  1  0  0  0  0
 28 24  1  0  0  0  0
 29 22  1  0  0  0  0
 29 25  1  0  0  0  0
M  END

HMDB0038102
     RDKit          3D
(R)-Hispaglabridin A
 57 60  0  0  0  0  0  0  0  0999 V2000
   -7.8150   -0.6082   -0.6232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9989    0.2329    0.2731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6741    1.4971    0.7702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7853   -0.0346    0.6497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9513   -1.2087    0.2839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7243   -0.6828   -0.4139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7681   -0.3137   -1.7367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9499   -0.4947   -2.4598 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6535    0.2300   -2.3442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4913    0.3928   -1.5864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4246    0.0328   -0.2675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1427    0.2113    0.5007 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6917    1.3018   -0.1175 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9043    0.8810   -0.6813 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6785   -0.0140    0.0488 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9820   -1.0162    0.6709 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7136   -1.9400    1.4188 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0859   -1.7990    1.4908 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7829   -0.7837    0.8579 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0640    0.1342    0.1174 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7467    1.2225   -0.5642 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0513    1.3398   -0.4775 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8737    0.3818    0.3088 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6863    1.2303    1.2873 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9205   -0.2866   -0.5872 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1414   -0.6283    0.9184 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5222   -1.1217    0.5381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5445   -0.5064    0.3141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5629   -0.8915    1.6253 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9195   -0.3575   -0.5064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7708   -1.6907   -0.4193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5594   -0.3703   -1.6785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4932    1.8047    0.1255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9908    1.3529    1.8200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8862    2.3066    0.7520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2759    0.6763    1.3345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7021   -1.7952    1.1838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5025   -1.8824   -0.4132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9857   -0.2242   -3.4336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6726    0.5246   -3.3741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6478    0.8087   -2.1287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4652    0.4729    1.5354 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0873    1.9599   -0.7767 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9647    2.0058    0.7428 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2253   -2.7730    1.9473 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6484   -2.5108    2.0662 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1519    1.9463   -1.1513 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5933    2.1607   -0.9881 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2772    1.9212    0.6211 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0328    1.8579    1.8922 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3683    0.5679    1.8652 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7033   -0.6797    0.1013 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4400    0.5114   -1.1950 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4881   -1.0888   -1.1969 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0804   -1.7057    1.4012 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3287   -1.6999   -0.4204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8765   -0.8583    2.3238 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
 16 27  1  0
 11 28  2  0
 28 29  1  0
 28  6  1  0
 27 12  1  0
 20 15  1  0
 26 19  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  5 37  1  0
  5 38  1  0
  8 39  1  0
  9 40  1  0
 10 41  1  0
 12 42  1  0
 13 43  1  0
 13 44  1  0
 17 45  1  0
 18 46  1  0
 21 47  1  0
 22 48  1  0
 24 49  1  0
 24 50  1  0
 24 51  1  0
 25 52  1  0
 25 53  1  0
 25 54  1  0
 27 55  1  0
 27 56  1  0
 29 57  1  0
M  END


  Mrv0541 05061310132D          

 29 32  0  0  0  0            999 V2000
   -3.4105   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6480   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6465    0.9428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6465   -0.1178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4105   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5855   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8230   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5855    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4105    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  5  1  0  0  0  0
  9  8  2  0  0  0  0
 10  6  2  0  0  0  0
 12 11  2  0  0  0  0
 15  1  1  0  0  0  0
 15  2  1  0  0  0  0
 15  5  2  0  0  0  0
 16  6  1  0  0  0  0
 16 13  1  0  0  0  0
 17 13  1  0  0  0  0
 17 14  1  0  0  0  0
 18  8  1  0  0  0  0
 18 17  1  0  0  0  0
 19  7  1  0  0  0  0
 20 11  1  0  0  0  0
 21  9  1  0  0  0  0
 21 19  2  0  0  0  0
 22 10  1  0  0  0  0
 22 20  2  0  0  0  0
 23 18  2  0  0  0  0
 23 19  1  0  0  0  0
 24 16  2  0  0  0  0
 24 20  1  0  0  0  0
 25  3  1  0  0  0  0
 25  4  1  0  0  0  0
 25 12  1  0  0  0  0
 26 21  1  0  0  0  0
 27 23  1  0  0  0  0
 28 14  1  0  0  0  0
 28 24  1  0  0  0  0
 29 22  1  0  0  0  0
 29 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038102

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)=CCC1=C(O)C=CC(C2COC3=C(C2)C=CC2=C3C=CC(C)(C)O2)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C25H28O4/c1-15(2)5-7-19-21(26)9-8-18(23(19)27)17-13-16-6-10-22-20(24(16)28-14-17)11-12-25(3,4)29-22/h5-6,8-12,17,26-27H,7,13-14H2,1-4H3

> <INCHI_KEY>
HZHXMXSXYQCAIG-UHFFFAOYSA-N

> <FORMULA>
C25H28O4

> <MOLECULAR_WEIGHT>
392.4874

> <EXACT_MASS>
392.198759384

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
44.218806246839534

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-{12,12-dimethyl-3,11-dioxatricyclo[8.4.0.0²,⁷]tetradeca-1(10),2(7),8,13-tetraen-5-yl}-2-(3-methylbut-2-en-1-yl)benzene-1,3-diol

> <ALOGPS_LOGP>
5.18

> <JCHEM_LOGP>
5.820868278666666

> <ALOGPS_LOGS>
-5.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.669287368780886

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.32374068632322

> <JCHEM_PKA_STRONGEST_BASIC>
-4.585986949539554

> <JCHEM_POLAR_SURFACE_AREA>
58.92

> <JCHEM_REFRACTIVITY>
117.59639999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.14e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{12,12-dimethyl-3,11-dioxatricyclo[8.4.0.0²,⁷]tetradeca-1(10),2(7),8,13-tetraen-5-yl}-2-(3-methylbut-2-en-1-yl)benzene-1,3-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038102
     RDKit          3D
(R)-Hispaglabridin A
 57 60  0  0  0  0  0  0  0  0999 V2000
   -7.8150   -0.6082   -0.6232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9989    0.2329    0.2731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6741    1.4971    0.7702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7853   -0.0346    0.6497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9513   -1.2087    0.2839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7243   -0.6828   -0.4139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7681   -0.3137   -1.7367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9499   -0.4947   -2.4598 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6535    0.2300   -2.3442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4913    0.3928   -1.5864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4246    0.0328   -0.2675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1427    0.2113    0.5007 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6917    1.3018   -0.1175 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9043    0.8810   -0.6813 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6785   -0.0140    0.0488 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9820   -1.0162    0.6709 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7136   -1.9400    1.4188 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0859   -1.7990    1.4908 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7829   -0.7837    0.8579 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0640    0.1342    0.1174 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7467    1.2225   -0.5642 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0513    1.3398   -0.4775 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8737    0.3818    0.3088 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6863    1.2303    1.2873 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9205   -0.2866   -0.5872 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1414   -0.6283    0.9184 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5222   -1.1217    0.5381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5445   -0.5064    0.3141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5629   -0.8915    1.6253 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9195   -0.3575   -0.5064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7708   -1.6907   -0.4193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5594   -0.3703   -1.6785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4932    1.8047    0.1255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9908    1.3529    1.8200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8862    2.3066    0.7520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2759    0.6763    1.3345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7021   -1.7952    1.1838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5025   -1.8824   -0.4132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9857   -0.2242   -3.4336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6726    0.5246   -3.3741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6478    0.8087   -2.1287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4652    0.4729    1.5354 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0873    1.9599   -0.7767 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9647    2.0058    0.7428 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2253   -2.7730    1.9473 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6484   -2.5108    2.0662 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1519    1.9463   -1.1513 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5933    2.1607   -0.9881 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2772    1.9212    0.6211 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0328    1.8579    1.8922 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3683    0.5679    1.8652 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7033   -0.6797    0.1013 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4400    0.5114   -1.1950 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4881   -1.0888   -1.1969 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0804   -1.7057    1.4012 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3287   -1.6999   -0.4204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8765   -0.8583    2.3238 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
 16 27  1  0
 11 28  2  0
 28 29  1  0
 28  6  1  0
 27 12  1  0
 20 15  1  0
 26 19  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  5 37  1  0
  5 38  1  0
  8 39  1  0
  9 40  1  0
 10 41  1  0
 12 42  1  0
 13 43  1  0
 13 44  1  0
 17 45  1  0
 18 46  1  0
 21 47  1  0
 22 48  1  0
 24 49  1  0
 24 50  1  0
 24 51  1  0
 25 52  1  0
 25 53  1  0
 25 54  1  0
 27 55  1  0
 27 56  1  0
 29 57  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -6.366  -4.565   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.676  -3.231   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.673   1.760   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.673  -0.220   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.366  -1.897   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.874  -1.897   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.826  -1.897   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.516   2.104   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.056   2.104   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.414  -1.897   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.184   2.104   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.724   2.104   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.564  -0.564   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.564   2.104   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -7.136  -3.231   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.104  -0.564   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.206   0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.746   0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.056  -0.564   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.414   0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.826   0.770   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.184  -0.564   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.516  -0.564   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.494   0.770   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -6.366   0.770   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -1.746  -1.897   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       2.104   2.104   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       6.724  -0.564   0.000  0.00  0.00           O+0
CONECT    1   15                                                            
CONECT    2   15                                                            
CONECT    3   25                                                            
CONECT    4   25                                                            
CONECT    5    7   15                                                       
CONECT    6   10   16                                                       
CONECT    7    5   19                                                       
CONECT    8    9   18                                                       
CONECT    9    8   21                                                       
CONECT   10    6   22                                                       
CONECT   11   12   20                                                       
CONECT   12   11   25                                                       
CONECT   13   16   17                                                       
CONECT   14   17   28                                                       
CONECT   15    1    2    5                                                  
CONECT   16    6   13   24                                                  
CONECT   17   13   14   18                                                  
CONECT   18    8   17   23                                                  
CONECT   19    7   21   23                                                  
CONECT   20   11   22   24                                                  
CONECT   21    9   19   26                                                  
CONECT   22   10   20   29                                                  
CONECT   23   18   19   27                                                  
CONECT   24   16   20   28                                                  
CONECT   25    3    4   12   29                                             
CONECT   26   21                                                            
CONECT   27   23                                                            
CONECT   28   14   24                                                       
CONECT   29   22   25                                                       
MASTER        0    0    0    0    0    0    0    0   29    0   64    0
END

COMPND    HMDB0038102
HETATM    1  C1  UNL     1      -7.815  -0.608  -0.623  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.999   0.233   0.273  1.00  0.00           C  
HETATM    3  C3  UNL     1      -7.674   1.497   0.770  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.785  -0.035   0.650  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.951  -1.209   0.284  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.724  -0.683  -0.414  1.00  0.00           C  
HETATM    7  C7  UNL     1      -3.768  -0.314  -1.737  1.00  0.00           C  
HETATM    8  O1  UNL     1      -4.950  -0.495  -2.460  1.00  0.00           O  
HETATM    9  C8  UNL     1      -2.654   0.230  -2.344  1.00  0.00           C  
HETATM   10  C9  UNL     1      -1.491   0.393  -1.586  1.00  0.00           C  
HETATM   11  C10 UNL     1      -1.425   0.033  -0.267  1.00  0.00           C  
HETATM   12  C11 UNL     1      -0.143   0.211   0.501  1.00  0.00           C  
HETATM   13  C12 UNL     1       0.692   1.302  -0.117  1.00  0.00           C  
HETATM   14  O2  UNL     1       1.904   0.881  -0.681  1.00  0.00           O  
HETATM   15  C13 UNL     1       2.679  -0.014   0.049  1.00  0.00           C  
HETATM   16  C14 UNL     1       1.982  -1.016   0.671  1.00  0.00           C  
HETATM   17  C15 UNL     1       2.714  -1.940   1.419  1.00  0.00           C  
HETATM   18  C16 UNL     1       4.086  -1.799   1.491  1.00  0.00           C  
HETATM   19  C17 UNL     1       4.783  -0.784   0.858  1.00  0.00           C  
HETATM   20  C18 UNL     1       4.064   0.134   0.117  1.00  0.00           C  
HETATM   21  C19 UNL     1       4.747   1.223  -0.564  1.00  0.00           C  
HETATM   22  C20 UNL     1       6.051   1.340  -0.477  1.00  0.00           C  
HETATM   23  C21 UNL     1       6.874   0.382   0.309  1.00  0.00           C  
HETATM   24  C22 UNL     1       7.686   1.230   1.287  1.00  0.00           C  
HETATM   25  C23 UNL     1       7.921  -0.287  -0.587  1.00  0.00           C  
HETATM   26  O3  UNL     1       6.141  -0.628   0.918  1.00  0.00           O  
HETATM   27  C24 UNL     1       0.522  -1.122   0.538  1.00  0.00           C  
HETATM   28  C25 UNL     1      -2.544  -0.506   0.314  1.00  0.00           C  
HETATM   29  O4  UNL     1      -2.563  -0.892   1.625  1.00  0.00           O  
HETATM   30  H1  UNL     1      -8.919  -0.357  -0.506  1.00  0.00           H  
HETATM   31  H2  UNL     1      -7.771  -1.691  -0.419  1.00  0.00           H  
HETATM   32  H3  UNL     1      -7.559  -0.370  -1.678  1.00  0.00           H  
HETATM   33  H4  UNL     1      -8.493   1.805   0.125  1.00  0.00           H  
HETATM   34  H5  UNL     1      -7.991   1.353   1.820  1.00  0.00           H  
HETATM   35  H6  UNL     1      -6.886   2.307   0.752  1.00  0.00           H  
HETATM   36  H7  UNL     1      -5.276   0.676   1.334  1.00  0.00           H  
HETATM   37  H8  UNL     1      -4.702  -1.795   1.184  1.00  0.00           H  
HETATM   38  H9  UNL     1      -5.503  -1.882  -0.413  1.00  0.00           H  
HETATM   39  H10 UNL     1      -4.986  -0.224  -3.434  1.00  0.00           H  
HETATM   40  H11 UNL     1      -2.673   0.525  -3.374  1.00  0.00           H  
HETATM   41  H12 UNL     1      -0.648   0.809  -2.129  1.00  0.00           H  
HETATM   42  H13 UNL     1      -0.465   0.473   1.535  1.00  0.00           H  
HETATM   43  H14 UNL     1       0.087   1.960  -0.777  1.00  0.00           H  
HETATM   44  H15 UNL     1       0.965   2.006   0.743  1.00  0.00           H  
HETATM   45  H16 UNL     1       2.225  -2.773   1.947  1.00  0.00           H  
HETATM   46  H17 UNL     1       4.648  -2.511   2.066  1.00  0.00           H  
HETATM   47  H18 UNL     1       4.152   1.946  -1.151  1.00  0.00           H  
HETATM   48  H19 UNL     1       6.593   2.161  -0.988  1.00  0.00           H  
HETATM   49  H20 UNL     1       8.277   1.921   0.621  1.00  0.00           H  
HETATM   50  H21 UNL     1       7.033   1.858   1.892  1.00  0.00           H  
HETATM   51  H22 UNL     1       8.368   0.568   1.865  1.00  0.00           H  
HETATM   52  H23 UNL     1       8.703  -0.680   0.101  1.00  0.00           H  
HETATM   53  H24 UNL     1       8.440   0.511  -1.195  1.00  0.00           H  
HETATM   54  H25 UNL     1       7.488  -1.089  -1.197  1.00  0.00           H  
HETATM   55  H26 UNL     1       0.080  -1.706   1.401  1.00  0.00           H  
HETATM   56  H27 UNL     1       0.329  -1.700  -0.420  1.00  0.00           H  
HETATM   57  H28 UNL     1      -1.877  -0.858   2.324  1.00  0.00           H  
CONECT    1    2   30   31   32
CONECT    2    3    4    4
CONECT    3   33   34   35
CONECT    4    5   36
CONECT    5    6   37   38
CONECT    6    7    7   28
CONECT    7    8    9
CONECT    8   39
CONECT    9   10   10   40
CONECT   10   11   41
CONECT   11   12   28   28
CONECT   12   13   27   42
CONECT   13   14   43   44
CONECT   14   15
CONECT   15   16   16   20
CONECT   16   17   27
CONECT   17   18   18   45
CONECT   18   19   46
CONECT   19   20   20   26
CONECT   20   21
CONECT   21   22   22   47
CONECT   22   23   48
CONECT   23   24   25   26
CONECT   24   49   50   51
CONECT   25   52   53   54
CONECT   27   55   56
CONECT   28   29
CONECT   29   57
END

HMDB0038102
     RDKit          3D
(R)-Hispaglabridin A
 57 60  0  0  0  0  0  0  0  0999 V2000
   -7.8150   -0.6082   -0.6232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9989    0.2329    0.2731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6741    1.4971    0.7702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7853   -0.0346    0.6497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9513   -1.2087    0.2839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7243   -0.6828   -0.4139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7681   -0.3137   -1.7367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9499   -0.4947   -2.4598 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6535    0.2300   -2.3442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4913    0.3928   -1.5864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4246    0.0328   -0.2675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1427    0.2113    0.5007 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6917    1.3018   -0.1175 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9043    0.8810   -0.6813 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6785   -0.0140    0.0488 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9820   -1.0162    0.6709 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7136   -1.9400    1.4188 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0859   -1.7990    1.4908 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7829   -0.7837    0.8579 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0640    0.1342    0.1174 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7467    1.2225   -0.5642 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0513    1.3398   -0.4775 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8737    0.3818    0.3088 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6863    1.2303    1.2873 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9205   -0.2866   -0.5872 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1414   -0.6283    0.9184 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5222   -1.1217    0.5381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5445   -0.5064    0.3141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5629   -0.8915    1.6253 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9195   -0.3575   -0.5064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7708   -1.6907   -0.4193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5594   -0.3703   -1.6785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4932    1.8047    0.1255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9908    1.3529    1.8200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8862    2.3066    0.7520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2759    0.6763    1.3345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7021   -1.7952    1.1838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5025   -1.8824   -0.4132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9857   -0.2242   -3.4336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6726    0.5246   -3.3741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6478    0.8087   -2.1287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4652    0.4729    1.5354 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0873    1.9599   -0.7767 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9647    2.0058    0.7428 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2253   -2.7730    1.9473 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6484   -2.5108    2.0662 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1519    1.9463   -1.1513 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5933    2.1607   -0.9881 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2772    1.9212    0.6211 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0328    1.8579    1.8922 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3683    0.5679    1.8652 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7033   -0.6797    0.1013 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4400    0.5114   -1.1950 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4881   -1.0888   -1.1969 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0804   -1.7057    1.4012 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3287   -1.6999   -0.4204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8765   -0.8583    2.3238 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
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  1 30  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  0
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 27 56  1  0
 29 57  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Hispaglabridin a	HMDB

Chemical Formula

C₂₅H₂₈O₄

Average Molecular Weight

392.4874

Monoisotopic Molecular Weight

392.198759384

IUPAC Name

4-{12,12-dimethyl-3,11-dioxatricyclo[8.4.0.0²,⁷]tetradeca-1(10),2(7),8,13-tetraen-5-yl}-2-(3-methylbut-2-en-1-yl)benzene-1,3-diol

Traditional Name

4-{12,12-dimethyl-3,11-dioxatricyclo[8.4.0.0²,⁷]tetradeca-1(10),2(7),8,13-tetraen-5-yl}-2-(3-methylbut-2-en-1-yl)benzene-1,3-diol

CAS Registry Number

68978-03-0

SMILES

CC(C)=CCC1=C(O)C=CC(C2COC3=C(C2)C=CC2=C3C=CC(C)(C)O2)=C1O

InChI Identifier

InChI=1S/C25H28O4/c1-15(2)5-7-19-21(26)9-8-18(23(19)27)17-13-16-6-10-22-20(24(16)28-14-17)11-12-25(3,4)29-22/h5-6,8-12,17,26-27H,7,13-14H2,1-4H3

InChI Key

HZHXMXSXYQCAIG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyranoisoflavonoids. These are isoflavonoids that contain a pyran ring fused to either of the A, B, or C ring of the isoflavonoid skeleton.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Isoflavonoids

Sub Class

Pyranoisoflavonoids

Direct Parent

Pyranoisoflavonoids

Alternative Parents

Substituents

Pyranoisoflavonoid
Hydroxyisoflavonoid
Isoflavanol
Isoflavan
Pyranochromene
2,2-dimethyl-1-benzopyran
Chromane
Benzopyran
1-benzopyran
Resorcinol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Monocyclic benzene moiety
Benzenoid
Oxacycle
Organoheterocyclic compound
Ether
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0038102)

Cellular substructure

Membrane (HMDB: HMDB0038102)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038102)

Source

Exogenous

Food

Food (HMDB: HMDB0038102)

Tea

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Endogenous

Plant

Plant (HMDB: HMDB0038102)

Not Available

Nutrient (HMDB: HMDB0038102)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	132 - 133 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.0035 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0011 g/L	ALOGPS
logP	5.18	ALOGPS
logP	5.82	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Acidic)	9.32	ChemAxon
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	58.92 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	117.6 m³·mol⁻¹	ChemAxon
Polarizability	44.22 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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
DarkChem	[M+H]+	197.826	31661259
DarkChem	[M-H]-	192.502	31661259
DeepCCS	[M+H]+	194.728	30932474
DeepCCS	[M-H]-	192.37	30932474
DeepCCS	[M-2H]-	226.296	30932474
DeepCCS	[M+Na]+	201.524	30932474
AllCCS	[M+H]+	200.5	32859911
AllCCS	[M+H-H2O]+	197.6	32859911
AllCCS	[M+NH4]+	203.1	32859911
AllCCS	[M+Na]+	203.9	32859911
AllCCS	[M-H]-	199.6	32859911
AllCCS	[M+Na-2H]-	199.7	32859911
AllCCS	[M+HCOO]-	200.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(R)-Hispaglabridin A	CC(C)=CCC1=C(O)C=CC(C2COC3=C(C2)C=CC2=C3C=CC(C)(C)O2)=C1O	4177.6	Standard polar	33892256
(R)-Hispaglabridin A	CC(C)=CCC1=C(O)C=CC(C2COC3=C(C2)C=CC2=C3C=CC(C)(C)O2)=C1O	3163.7	Standard non polar	33892256
(R)-Hispaglabridin A	CC(C)=CCC1=C(O)C=CC(C2COC3=C(C2)C=CC2=C3C=CC(C)(C)O2)=C1O	3461.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(R)-Hispaglabridin A,1TMS,isomer #1	CC(C)=CCC1=C(O[Si](C)(C)C)C=CC(C2COC3=C(C=CC4=C3C=CC(C)(C)O4)C2)=C1O	3181.2	Semi standard non polar	33892256
(R)-Hispaglabridin A,1TMS,isomer #2	CC(C)=CCC1=C(O)C=CC(C2COC3=C(C=CC4=C3C=CC(C)(C)O4)C2)=C1O[Si](C)(C)C	3155.6	Semi standard non polar	33892256
(R)-Hispaglabridin A,2TMS,isomer #1	CC(C)=CCC1=C(O[Si](C)(C)C)C=CC(C2COC3=C(C=CC4=C3C=CC(C)(C)O4)C2)=C1O[Si](C)(C)C	3102.5	Semi standard non polar	33892256
(R)-Hispaglabridin A,1TBDMS,isomer #1	CC(C)=CCC1=C(O[Si](C)(C)C(C)(C)C)C=CC(C2COC3=C(C=CC4=C3C=CC(C)(C)O4)C2)=C1O	3426.5	Semi standard non polar	33892256
(R)-Hispaglabridin A,1TBDMS,isomer #2	CC(C)=CCC1=C(O)C=CC(C2COC3=C(C=CC4=C3C=CC(C)(C)O4)C2)=C1O[Si](C)(C)C(C)(C)C	3395.8	Semi standard non polar	33892256
(R)-Hispaglabridin A,2TBDMS,isomer #1	CC(C)=CCC1=C(O[Si](C)(C)C(C)(C)C)C=CC(C2COC3=C(C=CC4=C3C=CC(C)(C)O4)C2)=C1O[Si](C)(C)C(C)(C)C	3522.4	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 - (R)-Hispaglabridin A GC-MS (Non-derivatized) - 70eV, Positive	splash10-004i-2219000000-a4e3325ed2f7f79ad8fa	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (R)-Hispaglabridin A GC-MS (2 TMS) - 70eV, Positive	splash10-00di-3005590000-0b5230e41e8ae2ab2a75	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (R)-Hispaglabridin A GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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 - (R)-Hispaglabridin A 10V, Positive-QTOF	splash10-000l-1709000000-0ed3e15b4b24770f7776	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-Hispaglabridin A 20V, Positive-QTOF	splash10-000i-2938000000-6676cb29bd9423cc9e18	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-Hispaglabridin A 40V, Positive-QTOF	splash10-00ks-3920000000-04df62888c77ab7fa9a4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-Hispaglabridin A 10V, Negative-QTOF	splash10-0006-0219000000-087de2f429549d436dbb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-Hispaglabridin A 20V, Negative-QTOF	splash10-00p3-0958000000-593fa8e9856ddf15519a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-Hispaglabridin A 40V, Negative-QTOF	splash10-0kl9-0922000000-72064c560c7b5d72e564	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-Hispaglabridin A 10V, Positive-QTOF	splash10-000i-0029000000-1a83a6b9dedc8868beaa	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-Hispaglabridin A 20V, Positive-QTOF	splash10-000i-0219000000-c9561e8f3fea2f732c5a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-Hispaglabridin A 40V, Positive-QTOF	splash10-0550-2987000000-13f9084eeec9d0f1abb8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-Hispaglabridin A 10V, Negative-QTOF	splash10-0006-0009000000-fc8307e58aa68e585da3	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-Hispaglabridin A 20V, Negative-QTOF	splash10-0006-0009000000-0c85109cd9f3a11f33c0	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-Hispaglabridin A 40V, Negative-QTOF	splash10-052r-1915000000-1b6b30c7b8401382cf93	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

FDB017324

KNApSAcK ID

C00002534

Chemspider ID

3682060

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

4484221

PDB ID

Not Available

ChEBI ID

175139

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1865781

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for (R)-Hispaglabridin A (HMDB0038102)

MOL for HMDB0038102 ((R)-Hispaglabridin A)

3D MOL for HMDB0038102 ((R)-Hispaglabridin A)

3D SDF for HMDB0038102 ((R)-Hispaglabridin A)

3D-SDF for HMDB0038102 ((R)-Hispaglabridin A)

PDB for HMDB0038102 ((R)-Hispaglabridin A)

3D PDB for HMDB0038102 ((R)-Hispaglabridin A)

SMILES for HMDB0038102 ((R)-Hispaglabridin A)

INCHI for HMDB0038102 ((R)-Hispaglabridin A)

Structure for HMDB0038102 ((R)-Hispaglabridin A)

3D Structure for HMDB0038102 ((R)-Hispaglabridin A)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra