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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:10:26 UTC

Update Date

2022-03-07 02:55:33 UTC

HMDB ID

HMDB0037916

Secondary Accession Numbers

HMDB37916

Metabolite Identification

Common Name

Glyceollidin II

Description

Glyceollidin II, also known as glyceocarpin, belongs to the class of organic compounds known as pterocarpans. These are benzo-pyrano-furano-benzene compounds, containing the 6H-[1]benzofuro[3,2-c]chromene skeleton. They are derivatives of isoflavonoids. Glyceollidin II is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, glyceollidin II has been detected, but not quantified in, a few different foods, such as fats and oils, pulses, and soy beans. This could make glyceollidin II a potential biomarker for the consumption of these foods.

Structure

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


  Mrv0541 05061310052D          

 25 28  0  0  0  0            999 V2000
    7.8559   -3.9480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6613   -4.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5796   -3.3055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7559   -3.3526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5275   -1.5272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2608   -1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4796   -2.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1823   -2.7972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2216   -1.2363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1217   -0.6408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0322   -3.9952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3033   -2.6629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4883   -2.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0270   -2.0203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9548   -1.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6743   -1.9260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3980   -1.2834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9156   -2.4191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2033   -2.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7507   -1.3777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2450   -2.7293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4979   -1.8789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2284   -0.7391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9453   -0.5937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6872   -2.7111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  6  5  2  0  0  0  0
 11  1  1  0  0  0  0
 11  2  1  0  0  0  0
 11  3  2  0  0  0  0
 12  4  1  0  0  0  0
 12  7  2  0  0  0  0
 13  5  1  0  0  0  0
 13  8  2  0  0  0  0
 14  7  1  0  0  0  0
 15  6  1  0  0  0  0
 16  9  2  0  0  0  0
 16 12  1  0  0  0  0
 17  9  1  0  0  0  0
 17 14  2  0  0  0  0
 18  8  1  0  0  0  0
 18 15  2  0  0  0  0
 19 14  1  0  0  0  0
 20 10  1  0  0  0  0
 20 15  1  0  0  0  0
 20 19  1  0  0  0  0
 21 13  1  0  0  0  0
 22 16  1  0  0  0  0
 23 20  1  0  0  0  0
 24 10  1  0  0  0  0
 24 17  1  0  0  0  0
 25 18  1  0  0  0  0
 25 19  1  0  0  0  0
M  END

HMDB0037916
     RDKit          3D
Glyceollidin II
 45 48  0  0  0  0  0  0  0  0999 V2000
   -5.9851    0.0573   -0.3950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0424   -0.8876    0.2583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5645   -1.7229    1.3883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7847   -1.0318   -0.0956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1088   -0.2876   -1.1864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9232    0.4771   -0.7347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6259    0.0431   -0.9756 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4586    0.7658   -0.5472 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2623    1.9480    0.1370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0216    2.3862    0.3804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1056    1.6555   -0.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3931    2.1124    0.2013 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3687    2.7066    0.5865 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6911    2.1774    0.5557 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5800    0.7059    0.5294 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8479    0.2627    1.6307 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7966   -0.0735    0.3296 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1013    0.0013    0.7392 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0461   -0.9246    0.3738 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6766   -1.9816   -0.4419 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6144   -2.9239   -0.8205 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3538   -2.1019   -0.8874 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4424   -1.1372   -0.4867 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0787   -1.0369   -0.7953 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8353    0.3546   -0.7739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9114    1.0669    0.0555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8361    0.0648   -1.5040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0506   -0.2686   -0.2379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7749   -1.9867    2.1134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3046   -1.1037    1.9668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1068   -2.5785    0.9704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1559   -1.7492    0.4349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8461    0.3502   -1.7112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7301   -0.9990   -1.9739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5169   -0.8924   -1.5176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825    3.3113    0.9155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5896    2.9552    0.6876 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1134    2.5091   -0.4352 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3077    2.6041    1.3583 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4583    0.1440    2.4065 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3899    0.8196    1.3712 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0909   -0.8738    0.6954 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5598   -2.8492   -0.5095 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1392   -2.9356   -1.5093 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3471    0.8673   -1.5916 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
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
  9 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 11  6  1  0
 25 15  1  0
 25  8  1  0
 23 17  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
  7 35  1  0
 10 36  1  0
 12 37  1  0
 14 38  1  0
 14 39  1  0
 16 40  1  0
 18 41  1  0
 19 42  1  0
 21 43  1  0
 22 44  1  0
 25 45  1  0
M  END


  Mrv0541 05061310052D          

 25 28  0  0  0  0            999 V2000
    7.8559   -3.9480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6613   -4.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5796   -3.3055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7559   -3.3526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5275   -1.5272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2608   -1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4796   -2.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1823   -2.7972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2216   -1.2363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1217   -0.6408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0322   -3.9952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3033   -2.6629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4883   -2.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0270   -2.0203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9548   -1.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6743   -1.9260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3980   -1.2834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9156   -2.4191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2033   -2.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7507   -1.3777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2450   -2.7293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4979   -1.8789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2284   -0.7391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9453   -0.5937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6872   -2.7111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  6  5  2  0  0  0  0
 11  1  1  0  0  0  0
 11  2  1  0  0  0  0
 11  3  2  0  0  0  0
 12  4  1  0  0  0  0
 12  7  2  0  0  0  0
 13  5  1  0  0  0  0
 13  8  2  0  0  0  0
 14  7  1  0  0  0  0
 15  6  1  0  0  0  0
 16  9  2  0  0  0  0
 16 12  1  0  0  0  0
 17  9  1  0  0  0  0
 17 14  2  0  0  0  0
 18  8  1  0  0  0  0
 18 15  2  0  0  0  0
 19 14  1  0  0  0  0
 20 10  1  0  0  0  0
 20 15  1  0  0  0  0
 20 19  1  0  0  0  0
 21 13  1  0  0  0  0
 22 16  1  0  0  0  0
 23 20  1  0  0  0  0
 24 10  1  0  0  0  0
 24 17  1  0  0  0  0
 25 18  1  0  0  0  0
 25 19  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037916

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)=CCC1=CC2=C(OCC3(O)C2OC2=C3C=CC(O)=C2)C=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C20H20O5/c1-11(2)3-4-12-7-14-17(9-16(12)22)24-10-20(23)15-6-5-13(21)8-18(15)25-19(14)20/h3,5-9,19,21-23H,4,10H2,1-2H3

> <INCHI_KEY>
TUXXPRXOVFCNPC-UHFFFAOYSA-N

> <FORMULA>
C20H20O5

> <MOLECULAR_WEIGHT>
340.3698

> <EXACT_MASS>
340.13107375

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
36.59704337741472

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(3-methylbut-2-en-1-yl)-8,17-dioxatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadeca-2(7),3,5,11(16),12,14-hexaene-5,10,14-triol

> <ALOGPS_LOGP>
2.83

> <JCHEM_LOGP>
3.4367159576666664

> <ALOGPS_LOGS>
-3.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.615435483540304

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.994990711471155

> <JCHEM_PKA_STRONGEST_BASIC>
-4.093993926428898

> <JCHEM_POLAR_SURFACE_AREA>
79.15

> <JCHEM_REFRACTIVITY>
93.9095

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.72e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(3-methylbut-2-en-1-yl)-8,17-dioxatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadeca-2(7),3,5,11(16),12,14-hexaene-5,10,14-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0037916
     RDKit          3D
Glyceollidin II
 45 48  0  0  0  0  0  0  0  0999 V2000
   -5.9851    0.0573   -0.3950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0424   -0.8876    0.2583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5645   -1.7229    1.3883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7847   -1.0318   -0.0956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1088   -0.2876   -1.1864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9232    0.4771   -0.7347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6259    0.0431   -0.9756 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4586    0.7658   -0.5472 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2623    1.9480    0.1370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0216    2.3862    0.3804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1056    1.6555   -0.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3931    2.1124    0.2013 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3687    2.7066    0.5865 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6911    2.1774    0.5557 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5800    0.7059    0.5294 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8479    0.2627    1.6307 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7966   -0.0735    0.3296 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1013    0.0013    0.7392 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0461   -0.9246    0.3738 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6766   -1.9816   -0.4419 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6144   -2.9239   -0.8205 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3538   -2.1019   -0.8874 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4424   -1.1372   -0.4867 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0787   -1.0369   -0.7953 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8353    0.3546   -0.7739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9114    1.0669    0.0555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8361    0.0648   -1.5040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0506   -0.2686   -0.2379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7749   -1.9867    2.1134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3046   -1.1037    1.9668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1068   -2.5785    0.9704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1559   -1.7492    0.4349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8461    0.3502   -1.7112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7301   -0.9990   -1.9739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5169   -0.8924   -1.5176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825    3.3113    0.9155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5896    2.9552    0.6876 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1134    2.5091   -0.4352 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3077    2.6041    1.3583 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4583    0.1440    2.4065 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3899    0.8196    1.3712 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0909   -0.8738    0.6954 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5598   -2.8492   -0.5095 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1392   -2.9356   -1.5093 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3471    0.8673   -1.5916 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
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
  9 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 11  6  1  0
 25 15  1  0
 25  8  1  0
 23 17  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
  7 35  1  0
 10 36  1  0
 12 37  1  0
 14 38  1  0
 14 39  1  0
 16 40  1  0
 18 41  1  0
 19 42  1  0
 21 43  1  0
 22 44  1  0
 25 45  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      14.664  -7.370   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.434  -8.833   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.282  -6.170   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.744  -6.258   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.985  -2.851   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.353  -2.145   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.362  -5.059   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.207  -5.221   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.747  -2.308   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.827  -1.196   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.127  -7.458   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.899  -4.971   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.911  -4.389   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.517  -3.771   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.649  -2.978   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.592  -3.595   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.210  -2.396   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.576  -4.516   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.979  -3.859   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.135  -2.572   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -0.457  -5.095   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      12.129  -3.507   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       4.160  -1.380   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       7.365  -1.108   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       5.016  -5.061   0.000  0.00  0.00           O+0
CONECT    1   11                                                            
CONECT    2   11                                                            
CONECT    3    4   11                                                       
CONECT    4    3   12                                                       
CONECT    5    6   13                                                       
CONECT    6    5   15                                                       
CONECT    7   12   14                                                       
CONECT    8   13   18                                                       
CONECT    9   16   17                                                       
CONECT   10   20   24                                                       
CONECT   11    1    2    3                                                  
CONECT   12    4    7   16                                                  
CONECT   13    5    8   21                                                  
CONECT   14    7   17   19                                                  
CONECT   15    6   18   20                                                  
CONECT   16    9   12   22                                                  
CONECT   17    9   14   24                                                  
CONECT   18    8   15   25                                                  
CONECT   19   14   20   25                                                  
CONECT   20   10   15   19   23                                             
CONECT   21   13                                                            
CONECT   22   16                                                            
CONECT   23   20                                                            
CONECT   24   10   17                                                       
CONECT   25   18   19                                                       
MASTER        0    0    0    0    0    0    0    0   25    0   56    0
END

COMPND    HMDB0037916
HETATM    1  C1  UNL     1      -5.985   0.057  -0.395  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.042  -0.888   0.258  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.564  -1.723   1.388  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.785  -1.032  -0.096  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.109  -0.288  -1.186  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.923   0.477  -0.735  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.626   0.043  -0.976  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.459   0.766  -0.547  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.262   1.948   0.137  1.00  0.00           C  
HETATM   10  C10 UNL     1      -1.022   2.386   0.380  1.00  0.00           C  
HETATM   11  C11 UNL     1      -2.106   1.656  -0.053  1.00  0.00           C  
HETATM   12  O1  UNL     1      -3.393   2.112   0.201  1.00  0.00           O  
HETATM   13  O2  UNL     1       1.369   2.707   0.586  1.00  0.00           O  
HETATM   14  C12 UNL     1       2.691   2.177   0.556  1.00  0.00           C  
HETATM   15  C13 UNL     1       2.580   0.706   0.529  1.00  0.00           C  
HETATM   16  O3  UNL     1       1.848   0.263   1.631  1.00  0.00           O  
HETATM   17  C14 UNL     1       3.797  -0.074   0.330  1.00  0.00           C  
HETATM   18  C15 UNL     1       5.101   0.001   0.739  1.00  0.00           C  
HETATM   19  C16 UNL     1       6.046  -0.925   0.374  1.00  0.00           C  
HETATM   20  C17 UNL     1       5.677  -1.982  -0.442  1.00  0.00           C  
HETATM   21  O4  UNL     1       6.614  -2.924  -0.820  1.00  0.00           O  
HETATM   22  C18 UNL     1       4.354  -2.102  -0.887  1.00  0.00           C  
HETATM   23  C19 UNL     1       3.442  -1.137  -0.487  1.00  0.00           C  
HETATM   24  O5  UNL     1       2.079  -1.037  -0.795  1.00  0.00           O  
HETATM   25  C20 UNL     1       1.835   0.355  -0.774  1.00  0.00           C  
HETATM   26  H1  UNL     1      -5.911   1.067   0.055  1.00  0.00           H  
HETATM   27  H2  UNL     1      -5.836   0.065  -1.504  1.00  0.00           H  
HETATM   28  H3  UNL     1      -7.051  -0.269  -0.238  1.00  0.00           H  
HETATM   29  H4  UNL     1      -4.775  -1.987   2.113  1.00  0.00           H  
HETATM   30  H5  UNL     1      -6.305  -1.104   1.967  1.00  0.00           H  
HETATM   31  H6  UNL     1      -6.107  -2.579   0.970  1.00  0.00           H  
HETATM   32  H7  UNL     1      -3.156  -1.749   0.435  1.00  0.00           H  
HETATM   33  H8  UNL     1      -3.846   0.350  -1.711  1.00  0.00           H  
HETATM   34  H9  UNL     1      -2.730  -0.999  -1.974  1.00  0.00           H  
HETATM   35  H10 UNL     1      -0.517  -0.892  -1.518  1.00  0.00           H  
HETATM   36  H11 UNL     1      -1.182   3.311   0.915  1.00  0.00           H  
HETATM   37  H12 UNL     1      -3.590   2.955   0.688  1.00  0.00           H  
HETATM   38  H13 UNL     1       3.113   2.509  -0.435  1.00  0.00           H  
HETATM   39  H14 UNL     1       3.308   2.604   1.358  1.00  0.00           H  
HETATM   40  H15 UNL     1       2.458   0.144   2.406  1.00  0.00           H  
HETATM   41  H16 UNL     1       5.390   0.820   1.371  1.00  0.00           H  
HETATM   42  H17 UNL     1       7.091  -0.874   0.695  1.00  0.00           H  
HETATM   43  H18 UNL     1       7.560  -2.849  -0.510  1.00  0.00           H  
HETATM   44  H19 UNL     1       4.139  -2.936  -1.509  1.00  0.00           H  
HETATM   45  H20 UNL     1       2.347   0.867  -1.592  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3    4    4
CONECT    3   29   30   31
CONECT    4    5   32
CONECT    5    6   33   34
CONECT    6    7    7   11
CONECT    7    8   35
CONECT    8    9    9   25
CONECT    9   10   13
CONECT   10   11   11   36
CONECT   11   12
CONECT   12   37
CONECT   13   14
CONECT   14   15   38   39
CONECT   15   16   17   25
CONECT   16   40
CONECT   17   18   18   23
CONECT   18   19   41
CONECT   19   20   20   42
CONECT   20   21   22
CONECT   21   43
CONECT   22   23   23   44
CONECT   23   24
CONECT   24   25
CONECT   25   45
END

HMDB0037916
     RDKit          3D
Glyceollidin II
 45 48  0  0  0  0  0  0  0  0999 V2000
   -5.9851    0.0573   -0.3950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0424   -0.8876    0.2583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5645   -1.7229    1.3883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7847   -1.0318   -0.0956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1088   -0.2876   -1.1864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9232    0.4771   -0.7347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6259    0.0431   -0.9756 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4586    0.7658   -0.5472 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2623    1.9480    0.1370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0216    2.3862    0.3804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1056    1.6555   -0.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3931    2.1124    0.2013 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3687    2.7066    0.5865 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6911    2.1774    0.5557 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5800    0.7059    0.5294 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8479    0.2627    1.6307 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7966   -0.0735    0.3296 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1013    0.0013    0.7392 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0461   -0.9246    0.3738 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6766   -1.9816   -0.4419 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6144   -2.9239   -0.8205 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3538   -2.1019   -0.8874 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4424   -1.1372   -0.4867 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0787   -1.0369   -0.7953 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8353    0.3546   -0.7739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9114    1.0669    0.0555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8361    0.0648   -1.5040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0506   -0.2686   -0.2379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7749   -1.9867    2.1134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3046   -1.1037    1.9668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1068   -2.5785    0.9704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1559   -1.7492    0.4349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8461    0.3502   -1.7112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7301   -0.9990   -1.9739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5169   -0.8924   -1.5176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825    3.3113    0.9155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5896    2.9552    0.6876 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1134    2.5091   -0.4352 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3077    2.6041    1.3583 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4583    0.1440    2.4065 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3899    0.8196    1.3712 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0909   -0.8738    0.6954 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5598   -2.8492   -0.5095 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1392   -2.9356   -1.5093 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3471    0.8673   -1.5916 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
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
  9 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 11  6  1  0
 25 15  1  0
 25  8  1  0
 23 17  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
  7 35  1  0
 10 36  1  0
 12 37  1  0
 14 38  1  0
 14 39  1  0
 16 40  1  0
 18 41  1  0
 19 42  1  0
 21 43  1  0
 22 44  1  0
 25 45  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-(3-Methyl-2-butenyl)-6H-benzofuro[3,2-c][1]benzopyran-3,6a,9(11ah)-triol, 9ci	HMDB
Glyceocarpin	HMDB

Chemical Formula

C₂₀H₂₀O₅

Average Molecular Weight

340.3698

Monoisotopic Molecular Weight

340.13107375

IUPAC Name

4-(3-methylbut-2-en-1-yl)-8,17-dioxatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadeca-2(7),3,5,11(16),12,14-hexaene-5,10,14-triol

Traditional Name

4-(3-methylbut-2-en-1-yl)-8,17-dioxatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadeca-2(7),3,5,11(16),12,14-hexaene-5,10,14-triol

CAS Registry Number

Not Available

SMILES

CC(C)=CCC1=CC2=C(OCC3(O)C2OC2=C3C=CC(O)=C2)C=C1O

InChI Identifier

InChI=1S/C20H20O5/c1-11(2)3-4-12-7-14-17(9-16(12)22)24-10-20(23)15-6-5-13(21)8-18(15)25-19(14)20/h3,5-9,19,21-23H,4,10H2,1-2H3

InChI Key

TUXXPRXOVFCNPC-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pterocarpans. These are benzo-pyrano-furano-benzene compounds, containing the 6H-[1]benzofuro[3,2-c]chromene skeleton. They are derivatives of isoflavonoids.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Isoflavonoids

Sub Class

Furanoisoflavonoids

Direct Parent

Pterocarpans

Alternative Parents

Substituents

Pterocarpan
Isoflavanol
Isoflavan
Chromane
Benzopyran
1-benzopyran
Coumaran
Benzofuran
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Benzenoid
Tertiary alcohol
Oxacycle
Organoheterocyclic compound
Ether
Polyol
Alcohol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

a small molecule (CPD-4404 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0037916)

Cellular substructure

Membrane (HMDB: HMDB0037916)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0037916)

Source

Exogenous

Food

Food (HMDB: HMDB0037916)

Soy

Soy bean (FooDB: FOOD00085)

Pulse

Pulses (FooDB: FOOD00867)

Fat and oil

Fats and oils (FooDB: FOOD00864)

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.047 g/L	ALOGPS
logP	2.83	ALOGPS
logP	3.44	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	8.99	ChemAxon
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	79.15 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	93.91 m³·mol⁻¹	ChemAxon
Polarizability	36.6 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	180.644	31661259
DarkChem	[M-H]-	178.526	31661259
DeepCCS	[M+H]+	176.295	30932474
DeepCCS	[M-H]-	173.937	30932474
DeepCCS	[M-2H]-	207.837	30932474
DeepCCS	[M+Na]+	183.064	30932474
AllCCS	[M+H]+	182.8	32859911
AllCCS	[M+H-H2O]+	179.6	32859911
AllCCS	[M+NH4]+	185.8	32859911
AllCCS	[M+Na]+	186.7	32859911
AllCCS	[M-H]-	185.8	32859911
AllCCS	[M+Na-2H]-	185.3	32859911
AllCCS	[M+HCOO]-	185.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Glyceollidin II	CC(C)=CCC1=CC2=C(OCC3(O)C2OC2=C3C=CC(O)=C2)C=C1O	4445.7	Standard polar	33892256
Glyceollidin II	CC(C)=CCC1=CC2=C(OCC3(O)C2OC2=C3C=CC(O)=C2)C=C1O	2855.0	Standard non polar	33892256
Glyceollidin II	CC(C)=CCC1=CC2=C(OCC3(O)C2OC2=C3C=CC(O)=C2)C=C1O	3260.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Glyceollidin II,1TMS,isomer #1	CC(C)=CCC1=CC2=C(C=C1O)OCC1(O[Si](C)(C)C)C3=CC=C(O)C=C3OC21	3013.9	Semi standard non polar	33892256
Glyceollidin II,1TMS,isomer #2	CC(C)=CCC1=CC2=C(C=C1O)OCC1(O)C3=CC=C(O[Si](C)(C)C)C=C3OC21	3049.0	Semi standard non polar	33892256
Glyceollidin II,1TMS,isomer #3	CC(C)=CCC1=CC2=C(C=C1O[Si](C)(C)C)OCC1(O)C3=CC=C(O)C=C3OC21	3004.2	Semi standard non polar	33892256
Glyceollidin II,2TMS,isomer #1	CC(C)=CCC1=CC2=C(C=C1O[Si](C)(C)C)OCC1(O[Si](C)(C)C)C3=CC=C(O)C=C3OC21	2954.8	Semi standard non polar	33892256
Glyceollidin II,2TMS,isomer #2	CC(C)=CCC1=CC2=C(C=C1O)OCC1(O[Si](C)(C)C)C3=CC=C(O[Si](C)(C)C)C=C3OC21	2991.4	Semi standard non polar	33892256
Glyceollidin II,2TMS,isomer #3	CC(C)=CCC1=CC2=C(C=C1O[Si](C)(C)C)OCC1(O)C3=CC=C(O[Si](C)(C)C)C=C3OC21	3037.5	Semi standard non polar	33892256
Glyceollidin II,3TMS,isomer #1	CC(C)=CCC1=CC2=C(C=C1O[Si](C)(C)C)OCC1(O[Si](C)(C)C)C3=CC=C(O[Si](C)(C)C)C=C3OC21	3013.4	Semi standard non polar	33892256
Glyceollidin II,1TBDMS,isomer #1	CC(C)=CCC1=CC2=C(C=C1O)OCC1(O[Si](C)(C)C(C)(C)C)C3=CC=C(O)C=C3OC21	3268.9	Semi standard non polar	33892256
Glyceollidin II,1TBDMS,isomer #2	CC(C)=CCC1=CC2=C(C=C1O)OCC1(O)C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3OC21	3283.4	Semi standard non polar	33892256
Glyceollidin II,1TBDMS,isomer #3	CC(C)=CCC1=CC2=C(C=C1O[Si](C)(C)C(C)(C)C)OCC1(O)C3=CC=C(O)C=C3OC21	3244.6	Semi standard non polar	33892256
Glyceollidin II,2TBDMS,isomer #1	CC(C)=CCC1=CC2=C(C=C1O[Si](C)(C)C(C)(C)C)OCC1(O[Si](C)(C)C(C)(C)C)C3=CC=C(O)C=C3OC21	3444.9	Semi standard non polar	33892256
Glyceollidin II,2TBDMS,isomer #2	CC(C)=CCC1=CC2=C(C=C1O)OCC1(O[Si](C)(C)C(C)(C)C)C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3OC21	3484.3	Semi standard non polar	33892256
Glyceollidin II,2TBDMS,isomer #3	CC(C)=CCC1=CC2=C(C=C1O[Si](C)(C)C(C)(C)C)OCC1(O)C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3OC21	3491.7	Semi standard non polar	33892256
Glyceollidin II,3TBDMS,isomer #1	CC(C)=CCC1=CC2=C(C=C1O[Si](C)(C)C(C)(C)C)OCC1(O[Si](C)(C)C(C)(C)C)C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3OC21	3673.0	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 - Glyceollidin II GC-MS (Non-derivatized) - 70eV, Positive	splash10-0096-5839000000-50180bbfc9b76bea3f97	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glyceollidin II GC-MS (3 TMS) - 70eV, Positive	splash10-0006-3010390000-f6bb5546b4642330d785	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glyceollidin II GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glyceollidin II 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 - Glyceollidin II 10V, Positive-QTOF	splash10-0006-3329000000-5aa9f134e06a45fe215c	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glyceollidin II 20V, Positive-QTOF	splash10-05n3-6798000000-49300595b1f75ca243dc	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glyceollidin II 40V, Positive-QTOF	splash10-00ke-9300000000-8d8a47c3f8e46346decd	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glyceollidin II 10V, Negative-QTOF	splash10-000i-0009000000-d8357dbca7239786c393	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glyceollidin II 20V, Negative-QTOF	splash10-000i-0219000000-4dfee9e063aaadabe4f5	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glyceollidin II 40V, Negative-QTOF	splash10-059b-1911000000-eac8f1938ce6de1309c6	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glyceollidin II 10V, Positive-QTOF	splash10-0006-0009000000-dd4479d6058cdf87ccc7	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glyceollidin II 20V, Positive-QTOF	splash10-000i-0098000000-64891ab0f8bd69a95c04	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glyceollidin II 40V, Positive-QTOF	splash10-00m0-6951000000-0f5a3736b71f1535fed9	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glyceollidin II 10V, Negative-QTOF	splash10-000i-0009000000-fd63e399cebf431bd289	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glyceollidin II 20V, Negative-QTOF	splash10-000i-0009000000-99a1cffaed2aae0f92f1	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glyceollidin II 40V, Negative-QTOF	splash10-052g-8983000000-5bb20155a4a31e3a3f60	2021-09-23	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

FDB017073

KNApSAcK ID

C00009688

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

85206973

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for Glyceollidin II (HMDB0037916)

MOL for HMDB0037916 (Glyceollidin II)

3D MOL for HMDB0037916 (Glyceollidin II)

3D SDF for HMDB0037916 (Glyceollidin II)

3D-SDF for HMDB0037916 (Glyceollidin II)

PDB for HMDB0037916 (Glyceollidin II)

3D PDB for HMDB0037916 (Glyceollidin II)

SMILES for HMDB0037916 (Glyceollidin II)

INCHI for HMDB0037916 (Glyceollidin II)

Structure for HMDB0037916 (Glyceollidin II)

3D Structure for HMDB0037916 (Glyceollidin II)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra