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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:23:17 UTC

Update Date

2022-03-07 02:55:37 UTC

HMDB ID

HMDB0038103

Secondary Accession Numbers

HMDB38103

Metabolite Identification

Common Name

(R)-Hispaglabridin B

Description

(R)-Hispaglabridin B 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. Thus, (R)-hispaglabridin b is considered to be a flavonoid (R)-Hispaglabridin B has been detected, but not quantified in, several different foods, such as red tea, green tea, herbs and spices, herbal tea, and black tea. This could make (R)-hispaglabridin b a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on (R)-Hispaglabridin B.

Structure

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

  Mrv0541 05061310132D          

 29 33  0  0  0  0            999 V2000
   -4.4550    1.6573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4550    0.5967    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
    1.5395   -1.0164    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
    2.3645   -1.0164    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
   -2.5855    1.8414    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
   -3.4105    1.8414    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
    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    1.1270    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    1.1270    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
   -3.8230    1.1270    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
   -0.9355    1.8414    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
   -3.4105    0.4125    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  2  0  0  0  0
  8  6  2  0  0  0  0
 11  9  2  0  0  0  0
 12 10  2  0  0  0  0
 15  5  1  0  0  0  0
 15 13  1  0  0  0  0
 16 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17  6  1  0  0  0  0
 17 16  1  0  0  0  0
 18  9  1  0  0  0  0
 19 10  1  0  0  0  0
 20  8  1  0  0  0  0
 20 18  2  0  0  0  0
 21  7  1  0  0  0  0
 21 19  2  0  0  0  0
 22 17  2  0  0  0  0
 22 18  1  0  0  0  0
 23 15  2  0  0  0  0
 23 19  1  0  0  0  0
 24  1  1  0  0  0  0
 24  2  1  0  0  0  0
 24 11  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 22  1  0  0  0  0
 27 14  1  0  0  0  0
 27 23  1  0  0  0  0
 28 20  1  0  0  0  0
 28 24  1  0  0  0  0
 29 21  1  0  0  0  0
 29 25  1  0  0  0  0
M  END

HMDB0038103
     RDKit          3D
(R)-Hispaglabridin B
 55 59  0  0  0  0  0  0  0  0999 V2000
   -7.8006    0.1774   -0.5894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5778   -0.5618   -0.0698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9447   -2.0387    0.1549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1242   -0.0346    1.2218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8831    0.3834    1.3849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8867    0.3592    0.3318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2893   -0.1319   -0.8919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3597   -0.1723   -1.9326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0663    0.2607   -1.7691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6533    0.7485   -0.5654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2772    1.2397   -0.2979 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    0.9855   -1.5044 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9561    1.1380   -1.2489 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5428    0.6133   -0.1031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7108    0.4563    0.9839 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2918   -0.0640    2.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6242   -0.4068    2.1657 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4445   -0.2415    1.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8699    0.2827   -0.0888 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7431    0.4470   -1.2349 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0035    0.1282   -1.2135 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6511   -0.4273   -0.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8587    0.4101    0.3765 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1473   -1.8230   -0.4300 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7757   -0.5684    1.0633 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2988    0.8004    0.9939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5895    0.7887    0.4801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1581    1.2847    1.6913 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5812   -0.5619   -1.0461 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3012   -0.5163   -1.2964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4361    1.0883   -1.0979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4192    0.4317    0.2914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9288   -2.1208    0.6580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9307   -2.5043   -0.8494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1261   -2.4963    0.7426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8004    0.0290    2.0910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5707    0.7740    2.3657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7271   -0.5703   -2.8843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3882    0.2136   -2.5969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3864    2.3668   -0.2373 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4702   -0.0546   -1.8822 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3285    1.6585   -2.3481 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6764   -0.2127    3.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0247   -0.8105    3.0837 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2514    0.8654   -2.1288 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6080    0.2743   -2.1043 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3396    0.7412   -0.5660 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5311    1.2378    1.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5248   -0.2506    0.9511 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0033   -2.0778    0.2141 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4696   -1.8431   -1.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3334   -2.5496   -0.2752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2823   -0.0891    1.3457 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1487    1.5765    1.8028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7067    1.3675    2.4994 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 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
 22 23  1  0
 22 24  1  0
 22 25  1  0
 15 26  1  0
 10 27  2  0
 27 28  1  0
  7 29  1  0
 29  2  1  0
 27  6  1  0
 26 11  1  0
 19 14  1  0
 25 18  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
  8 38  1  0
  9 39  1  0
 11 40  1  0
 12 41  1  0
 12 42  1  0
 16 43  1  0
 17 44  1  0
 20 45  1  0
 21 46  1  0
 23 47  1  0
 23 48  1  0
 23 49  1  0
 24 50  1  0
 24 51  1  0
 24 52  1  0
 26 53  1  0
 26 54  1  0
 28 55  1  0
M  END

  Mrv0541 05061310132D          

 29 33  0  0  0  0            999 V2000
   -4.4550    1.6573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4550    0.5967    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
    1.5395   -1.0164    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
    2.3645   -1.0164    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
   -2.5855    1.8414    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
   -3.4105    1.8414    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
    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    1.1270    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    1.1270    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
   -3.8230    1.1270    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
   -0.9355    1.8414    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
   -3.4105    0.4125    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  2  0  0  0  0
  8  6  2  0  0  0  0
 11  9  2  0  0  0  0
 12 10  2  0  0  0  0
 15  5  1  0  0  0  0
 15 13  1  0  0  0  0
 16 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17  6  1  0  0  0  0
 17 16  1  0  0  0  0
 18  9  1  0  0  0  0
 19 10  1  0  0  0  0
 20  8  1  0  0  0  0
 20 18  2  0  0  0  0
 21  7  1  0  0  0  0
 21 19  2  0  0  0  0
 22 17  2  0  0  0  0
 22 18  1  0  0  0  0
 23 15  2  0  0  0  0
 23 19  1  0  0  0  0
 24  1  1  0  0  0  0
 24  2  1  0  0  0  0
 24 11  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 22  1  0  0  0  0
 27 14  1  0  0  0  0
 27 23  1  0  0  0  0
 28 20  1  0  0  0  0
 28 24  1  0  0  0  0
 29 21  1  0  0  0  0
 29 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038103

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1(C)OC2=C(C=C1)C(O)=C(C=C2)C1COC2=C(C1)C=CC1=C2C=CC(C)(C)O1

> <INCHI_IDENTIFIER>
InChI=1S/C25H26O4/c1-24(2)11-9-18-20(28-24)8-6-17(22(18)26)16-13-15-5-7-21-19(23(15)27-14-16)10-12-25(3,4)29-21/h5-12,16,26H,13-14H2,1-4H3

> <INCHI_KEY>
CJUFYKORDZSOLF-UHFFFAOYSA-N

> <FORMULA>
C25H26O4

> <MOLECULAR_WEIGHT>
390.4715

> <EXACT_MASS>
390.18310932

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
43.45633126266427

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-{12,12-dimethyl-3,11-dioxatricyclo[8.4.0.0²,⁷]tetradeca-1(10),2(7),8,13-tetraen-5-yl}-2,2-dimethyl-2H-chromen-5-ol

> <ALOGPS_LOGP>
5.23

> <JCHEM_LOGP>
5.296490003

> <ALOGPS_LOGS>
-5.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.700289290366737

> <JCHEM_PKA_STRONGEST_BASIC>
-4.416554907279653

> <JCHEM_POLAR_SURFACE_AREA>
47.92

> <JCHEM_REFRACTIVITY>
115.76609999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.54e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hispaglabridin B

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038103
     RDKit          3D
(R)-Hispaglabridin B
 55 59  0  0  0  0  0  0  0  0999 V2000
   -7.8006    0.1774   -0.5894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5778   -0.5618   -0.0698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9447   -2.0387    0.1549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1242   -0.0346    1.2218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8831    0.3834    1.3849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8867    0.3592    0.3318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2893   -0.1319   -0.8919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3597   -0.1723   -1.9326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0663    0.2607   -1.7691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6533    0.7485   -0.5654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2772    1.2397   -0.2979 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    0.9855   -1.5044 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9561    1.1380   -1.2489 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5428    0.6133   -0.1031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7108    0.4563    0.9839 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2918   -0.0640    2.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6242   -0.4068    2.1657 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4445   -0.2415    1.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8699    0.2827   -0.0888 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7431    0.4470   -1.2349 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0035    0.1282   -1.2135 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6511   -0.4273   -0.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8587    0.4101    0.3765 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1473   -1.8230   -0.4300 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7757   -0.5684    1.0633 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2988    0.8004    0.9939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5895    0.7887    0.4801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1581    1.2847    1.6913 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5812   -0.5619   -1.0461 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3012   -0.5163   -1.2964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4361    1.0883   -1.0979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4192    0.4317    0.2914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9288   -2.1208    0.6580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9307   -2.5043   -0.8494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1261   -2.4963    0.7426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8004    0.0290    2.0910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5707    0.7740    2.3657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7271   -0.5703   -2.8843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3882    0.2136   -2.5969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3864    2.3668   -0.2373 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4702   -0.0546   -1.8822 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3285    1.6585   -2.3481 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6764   -0.2127    3.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0247   -0.8105    3.0837 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2514    0.8654   -2.1288 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6080    0.2743   -2.1043 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3396    0.7412   -0.5660 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5311    1.2378    1.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5248   -0.2506    0.9511 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0033   -2.0778    0.2141 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4696   -1.8431   -1.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3334   -2.5496   -0.2752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2823   -0.0891    1.3457 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1487    1.5765    1.8028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7067    1.3675    2.4994 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 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
 22 23  1  0
 22 24  1  0
 22 25  1  0
 15 26  1  0
 10 27  2  0
 27 28  1  0
  7 29  1  0
 29  2  1  0
 27  6  1  0
 26 11  1  0
 19 14  1  0
 25 18  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
  8 38  1  0
  9 39  1  0
 11 40  1  0
 12 41  1  0
 12 42  1  0
 16 43  1  0
 17 44  1  0
 20 45  1  0
 21 46  1  0
 23 47  1  0
 23 48  1  0
 23 49  1  0
 24 50  1  0
 24 51  1  0
 24 52  1  0
 26 53  1  0
 26 54  1  0
 28 55  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      -8.316   3.094   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.316   1.114   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       2.874  -1.897   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.516  -0.564   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.414  -1.897   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.056  -0.564   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.826   3.437   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.184   2.104   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -6.366   3.437   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       2.104  -0.564   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.206   0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.746   0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.056   2.104   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.414   0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.826   0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.184  -0.564   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.516   2.104   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -7.136   2.104   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      -1.746   3.437   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       2.104   2.104   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -6.366   0.770   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   24                                                            
CONECT    2   24                                                            
CONECT    3   25                                                            
CONECT    4   25                                                            
CONECT    5    7   15                                                       
CONECT    6    8   17                                                       
CONECT    7    5   21                                                       
CONECT    8    6   20                                                       
CONECT    9   11   18                                                       
CONECT   10   12   19                                                       
CONECT   11    9   24                                                       
CONECT   12   10   25                                                       
CONECT   13   15   16                                                       
CONECT   14   16   27                                                       
CONECT   15    5   13   23                                                  
CONECT   16   13   14   17                                                  
CONECT   17    6   16   22                                                  
CONECT   18    9   20   22                                                  
CONECT   19   10   21   23                                                  
CONECT   20    8   18   28                                                  
CONECT   21    7   19   29                                                  
CONECT   22   17   18   26                                                  
CONECT   23   15   19   27                                                  
CONECT   24    1    2   11   28                                             
CONECT   25    3    4   12   29                                             
CONECT   26   22                                                            
CONECT   27   14   23                                                       
CONECT   28   20   24                                                       
CONECT   29   21   25                                                       
MASTER        0    0    0    0    0    0    0    0   29    0   66    0
END

COMPND    HMDB0038103
HETATM    1  C1  UNL     1      -7.801   0.177  -0.589  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.578  -0.562  -0.070  1.00  0.00           C  
HETATM    3  C3  UNL     1      -6.945  -2.039   0.155  1.00  0.00           C  
HETATM    4  C4  UNL     1      -6.124  -0.035   1.222  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.883   0.383   1.385  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.887   0.359   0.332  1.00  0.00           C  
HETATM    7  C7  UNL     1      -4.289  -0.132  -0.892  1.00  0.00           C  
HETATM    8  C8  UNL     1      -3.360  -0.172  -1.933  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.066   0.261  -1.769  1.00  0.00           C  
HETATM   10  C10 UNL     1      -1.653   0.748  -0.565  1.00  0.00           C  
HETATM   11  C11 UNL     1      -0.277   1.240  -0.298  1.00  0.00           C  
HETATM   12  C12 UNL     1       0.568   0.986  -1.504  1.00  0.00           C  
HETATM   13  O1  UNL     1       1.956   1.138  -1.249  1.00  0.00           O  
HETATM   14  C13 UNL     1       2.543   0.613  -0.103  1.00  0.00           C  
HETATM   15  C14 UNL     1       1.711   0.456   0.984  1.00  0.00           C  
HETATM   16  C15 UNL     1       2.292  -0.064   2.119  1.00  0.00           C  
HETATM   17  C16 UNL     1       3.624  -0.407   2.166  1.00  0.00           C  
HETATM   18  C17 UNL     1       4.445  -0.242   1.063  1.00  0.00           C  
HETATM   19  C18 UNL     1       3.870   0.283  -0.089  1.00  0.00           C  
HETATM   20  C19 UNL     1       4.743   0.447  -1.235  1.00  0.00           C  
HETATM   21  C20 UNL     1       6.003   0.128  -1.214  1.00  0.00           C  
HETATM   22  C21 UNL     1       6.651  -0.427  -0.023  1.00  0.00           C  
HETATM   23  C22 UNL     1       7.859   0.410   0.377  1.00  0.00           C  
HETATM   24  C23 UNL     1       7.147  -1.823  -0.430  1.00  0.00           C  
HETATM   25  O2  UNL     1       5.776  -0.568   1.063  1.00  0.00           O  
HETATM   26  C24 UNL     1       0.299   0.800   0.994  1.00  0.00           C  
HETATM   27  C25 UNL     1      -2.589   0.789   0.480  1.00  0.00           C  
HETATM   28  O3  UNL     1      -2.158   1.285   1.691  1.00  0.00           O  
HETATM   29  O4  UNL     1      -5.581  -0.562  -1.046  1.00  0.00           O  
HETATM   30  H1  UNL     1      -8.301  -0.516  -1.296  1.00  0.00           H  
HETATM   31  H2  UNL     1      -7.436   1.088  -1.098  1.00  0.00           H  
HETATM   32  H3  UNL     1      -8.419   0.432   0.291  1.00  0.00           H  
HETATM   33  H4  UNL     1      -7.929  -2.121   0.658  1.00  0.00           H  
HETATM   34  H5  UNL     1      -6.931  -2.504  -0.849  1.00  0.00           H  
HETATM   35  H6  UNL     1      -6.126  -2.496   0.743  1.00  0.00           H  
HETATM   36  H7  UNL     1      -6.800   0.029   2.091  1.00  0.00           H  
HETATM   37  H8  UNL     1      -4.571   0.774   2.366  1.00  0.00           H  
HETATM   38  H9  UNL     1      -3.727  -0.570  -2.884  1.00  0.00           H  
HETATM   39  H10 UNL     1      -1.388   0.214  -2.597  1.00  0.00           H  
HETATM   40  H11 UNL     1      -0.386   2.367  -0.237  1.00  0.00           H  
HETATM   41  H12 UNL     1       0.470  -0.055  -1.882  1.00  0.00           H  
HETATM   42  H13 UNL     1       0.328   1.659  -2.348  1.00  0.00           H  
HETATM   43  H14 UNL     1       1.676  -0.213   3.020  1.00  0.00           H  
HETATM   44  H15 UNL     1       4.025  -0.810   3.084  1.00  0.00           H  
HETATM   45  H16 UNL     1       4.251   0.865  -2.129  1.00  0.00           H  
HETATM   46  H17 UNL     1       6.608   0.274  -2.104  1.00  0.00           H  
HETATM   47  H18 UNL     1       8.340   0.741  -0.566  1.00  0.00           H  
HETATM   48  H19 UNL     1       7.531   1.238   1.021  1.00  0.00           H  
HETATM   49  H20 UNL     1       8.525  -0.251   0.951  1.00  0.00           H  
HETATM   50  H21 UNL     1       8.003  -2.078   0.214  1.00  0.00           H  
HETATM   51  H22 UNL     1       7.470  -1.843  -1.489  1.00  0.00           H  
HETATM   52  H23 UNL     1       6.333  -2.550  -0.275  1.00  0.00           H  
HETATM   53  H24 UNL     1      -0.282  -0.089   1.346  1.00  0.00           H  
HETATM   54  H25 UNL     1       0.149   1.576   1.803  1.00  0.00           H  
HETATM   55  H26 UNL     1      -2.707   1.367   2.499  1.00  0.00           H  
CONECT    1    2   30   31   32
CONECT    2    3    4   29
CONECT    3   33   34   35
CONECT    4    5    5   36
CONECT    5    6   37
CONECT    6    7    7   27
CONECT    7    8   29
CONECT    8    9    9   38
CONECT    9   10   39
CONECT   10   11   27   27
CONECT   11   12   26   40
CONECT   12   13   41   42
CONECT   13   14
CONECT   14   15   15   19
CONECT   15   16   26
CONECT   16   17   17   43
CONECT   17   18   44
CONECT   18   19   19   25
CONECT   19   20
CONECT   20   21   21   45
CONECT   21   22   46
CONECT   22   23   24   25
CONECT   23   47   48   49
CONECT   24   50   51   52
CONECT   26   53   54
CONECT   27   28
CONECT   28   55
END

HMDB0038103
     RDKit          3D
(R)-Hispaglabridin B
 55 59  0  0  0  0  0  0  0  0999 V2000
   -7.8006    0.1774   -0.5894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5778   -0.5618   -0.0698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9447   -2.0387    0.1549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1242   -0.0346    1.2218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8831    0.3834    1.3849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8867    0.3592    0.3318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2893   -0.1319   -0.8919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3597   -0.1723   -1.9326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0663    0.2607   -1.7691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6533    0.7485   -0.5654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2772    1.2397   -0.2979 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    0.9855   -1.5044 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9561    1.1380   -1.2489 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5428    0.6133   -0.1031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7108    0.4563    0.9839 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2918   -0.0640    2.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6242   -0.4068    2.1657 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4445   -0.2415    1.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8699    0.2827   -0.0888 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7431    0.4470   -1.2349 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0035    0.1282   -1.2135 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6511   -0.4273   -0.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8587    0.4101    0.3765 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1473   -1.8230   -0.4300 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7757   -0.5684    1.0633 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2988    0.8004    0.9939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5895    0.7887    0.4801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1581    1.2847    1.6913 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5812   -0.5619   -1.0461 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3012   -0.5163   -1.2964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4361    1.0883   -1.0979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4192    0.4317    0.2914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9288   -2.1208    0.6580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9307   -2.5043   -0.8494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1261   -2.4963    0.7426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8004    0.0290    2.0910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5707    0.7740    2.3657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7271   -0.5703   -2.8843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3882    0.2136   -2.5969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3864    2.3668   -0.2373 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4702   -0.0546   -1.8822 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3285    1.6585   -2.3481 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6764   -0.2127    3.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0247   -0.8105    3.0837 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2514    0.8654   -2.1288 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6080    0.2743   -2.1043 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3396    0.7412   -0.5660 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5311    1.2378    1.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5248   -0.2506    0.9511 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0033   -2.0778    0.2141 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4696   -1.8431   -1.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3334   -2.5496   -0.2752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2823   -0.0891    1.3457 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1487    1.5765    1.8028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7067    1.3675    2.4994 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
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 15 16  1  0
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 17 18  1  0
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 19 20  1  0
 20 21  2  0
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 22 23  1  0
 22 24  1  0
 22 25  1  0
 15 26  1  0
 10 27  2  0
 27 28  1  0
  7 29  1  0
 29  2  1  0
 27  6  1  0
 26 11  1  0
 19 14  1  0
 25 18  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
  8 38  1  0
  9 39  1  0
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 12 41  1  0
 12 42  1  0
 16 43  1  0
 17 44  1  0
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 21 46  1  0
 23 47  1  0
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 24 52  1  0
 26 53  1  0
 26 54  1  0
 28 55  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Hispaglabridin b	HMDB

Chemical Formula

C₂₅H₂₆O₄

Average Molecular Weight

390.4715

Monoisotopic Molecular Weight

390.18310932

IUPAC Name

6-{12,12-dimethyl-3,11-dioxatricyclo[8.4.0.0²,⁷]tetradeca-1(10),2(7),8,13-tetraen-5-yl}-2,2-dimethyl-2H-chromen-5-ol

Traditional Name

hispaglabridin B

CAS Registry Number

68978-02-9

SMILES

CC1(C)OC2=C(C=C1)C(O)=C(C=C2)C1COC2=C(C1)C=CC1=C2C=CC(C)(C)O1

InChI Identifier

InChI=1S/C25H26O4/c1-24(2)11-9-18-20(28-24)8-6-17(22(18)26)16-13-15-5-7-21-19(23(15)27-14-16)10-12-25(3,4)29-21/h5-12,16,26H,13-14H2,1-4H3

InChI Key

CJUFYKORDZSOLF-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
1-hydroxy-4-unsubstituted benzenoid
Alkyl aryl ether
Benzenoid
Oxacycle
Ether
Organoheterocyclic compound
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Isoflavans (LMPK12080020 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0038103)
Cell membrane (HMDB: HMDB0038103)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038103)

Source

Exogenous

Exogenous (HMDB: HMDB0038103)

Food

Food (HMDB: HMDB0038103)

Tea

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Endogenous

Plant

Plant (HMDB: HMDB0038103)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0038103)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	84 - 86 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.0055 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	0.00065 g/L	ALOGPS
logP	5.23	ALOGPS
logP	5.3	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Acidic)	9.7	ChemAxon
pKa (Strongest Basic)	-4.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	47.92 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	115.77 m³·mol⁻¹	ChemAxon
Polarizability	43.46 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	193.273	31661259
DarkChem	[M-H]-	193.919	31661259
DeepCCS	[M+H]+	194.81	30932474
DeepCCS	[M-H]-	192.452	30932474
DeepCCS	[M-2H]-	226.533	30932474
DeepCCS	[M+Na]+	201.526	30932474
AllCCS	[M+H]+	199.5	32859911
AllCCS	[M+H-H2O]+	196.6	32859911
AllCCS	[M+NH4]+	202.3	32859911
AllCCS	[M+Na]+	203.0	32859911
AllCCS	[M-H]-	200.6	32859911
AllCCS	[M+Na-2H]-	200.7	32859911
AllCCS	[M+HCOO]-	201.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(R)-Hispaglabridin B	CC1(C)OC2=C(C=C1)C(O)=C(C=C2)C1COC2=C(C1)C=CC1=C2C=CC(C)(C)O1	4263.5	Standard polar	33892256
(R)-Hispaglabridin B	CC1(C)OC2=C(C=C1)C(O)=C(C=C2)C1COC2=C(C1)C=CC1=C2C=CC(C)(C)O1	3123.8	Standard non polar	33892256
(R)-Hispaglabridin B	CC1(C)OC2=C(C=C1)C(O)=C(C=C2)C1COC2=C(C1)C=CC1=C2C=CC(C)(C)O1	3285.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(R)-Hispaglabridin B,1TMS,isomer #1	CC1(C)C=CC2=C(C=CC3=C2OCC(C2=CC=C4OC(C)(C)C=CC4=C2O[Si](C)(C)C)C3)O1	2993.5	Semi standard non polar	33892256
(R)-Hispaglabridin B,1TBDMS,isomer #1	CC1(C)C=CC2=C(C=CC3=C2OCC(C2=CC=C4OC(C)(C)C=CC4=C2O[Si](C)(C)C(C)(C)C)C3)O1	3239.5	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (R)-Hispaglabridin B GC-MS (Non-derivatized) - 70eV, Positive	splash10-004i-0039000000-f0ee42277e93b8f0ec71	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (R)-Hispaglabridin B GC-MS (1 TMS) - 70eV, Positive	splash10-0002-1123900000-55d33550cb3e76d24e18	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (R)-Hispaglabridin B 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 B 10V, Positive-QTOF	splash10-000f-0609000000-d27d8e82d74b0c84c60b	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-Hispaglabridin B 20V, Positive-QTOF	splash10-000i-1739000000-79eaa8fb69ee0b9c0ea1	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-Hispaglabridin B 40V, Positive-QTOF	splash10-00ks-3934000000-d779a93f33f209ba49dc	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-Hispaglabridin B 10V, Negative-QTOF	splash10-000i-0109000000-964612f1a150a640fd1e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-Hispaglabridin B 20V, Negative-QTOF	splash10-002r-0519000000-cce6676ae5b27bb691f6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-Hispaglabridin B 40V, Negative-QTOF	splash10-0a70-0944000000-96d7bfcf85ac66d6da71	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-Hispaglabridin B 10V, Positive-QTOF	splash10-0006-0049000000-3f2cf889569db1d9fb4e	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-Hispaglabridin B 20V, Positive-QTOF	splash10-002f-0219000000-401c1aebd134837512d4	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-Hispaglabridin B 40V, Positive-QTOF	splash10-06r2-2739000000-8f166fa65d8111875aa6	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-Hispaglabridin B 10V, Negative-QTOF	splash10-000i-0009000000-2a124c98a1b7c071c0a4	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-Hispaglabridin B 20V, Negative-QTOF	splash10-000i-2009000000-92a0961fd9321b58eca6	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-Hispaglabridin B 40V, Negative-QTOF	splash10-0a5a-0629000000-eec8a0d807cd69f52f4a	2021-09-25	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

FDB017325

KNApSAcK ID

C00009735

Chemspider ID

4476698

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5318057

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1865791

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 B (HMDB0038103)

MOL for HMDB0038103 ((R)-Hispaglabridin B)

3D MOL for HMDB0038103 ((R)-Hispaglabridin B)

3D SDF for HMDB0038103 ((R)-Hispaglabridin B)

3D-SDF for HMDB0038103 ((R)-Hispaglabridin B)

PDB for HMDB0038103 ((R)-Hispaglabridin B)

3D PDB for HMDB0038103 ((R)-Hispaglabridin B)

SMILES for HMDB0038103 ((R)-Hispaglabridin B)

INCHI for HMDB0038103 ((R)-Hispaglabridin B)

Structure for HMDB0038103 ((R)-Hispaglabridin B)

3D Structure for HMDB0038103 ((R)-Hispaglabridin B)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra