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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 18:52:33 UTC

Update Date

2022-03-07 02:53:58 UTC

HMDB ID

HMDB0034087

Secondary Accession Numbers

HMDB34087

Metabolite Identification

Common Name

Glyceollin II

Description

Glyceollin II 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. Glyceollin II is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, glyceollin II has been detected, but not quantified in, a few different foods, such as fats and oils, pulses, and soy beans. This could make glyceollin II a potential biomarker for the consumption of these foods.

Structure

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


  Mrv0541 05061307342D          

 25 29  0  0  0  0            999 V2000
    7.6991   -2.2227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5015   -1.1806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4754   -1.6211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1534   -1.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8967   -2.7520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7073   -2.5982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5477   -2.2806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2897   -2.7953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0920   -0.7230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9325   -0.4053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3583   -2.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5436   -2.4433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0093   -1.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8995   -1.5030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6304   -1.3481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2815   -0.8767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9677   -2.3252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1988   -1.8092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9794   -1.8194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6604   -1.1841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1343   -2.9134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0596   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7431   -0.2516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7707   -2.5145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4410   -1.1943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  6  5  2  0  0  0  0
 11  5  1  0  0  0  0
 11  7  2  0  0  0  0
 12  3  1  0  0  0  0
 12  8  2  0  0  0  0
 13  7  1  0  0  0  0
 14  4  1  0  0  0  0
 15  9  2  0  0  0  0
 15 11  1  0  0  0  0
 16  9  1  0  0  0  0
 16 13  2  0  0  0  0
 17  8  1  0  0  0  0
 17 14  2  0  0  0  0
 18 13  1  0  0  0  0
 19  1  1  0  0  0  0
 19  2  1  0  0  0  0
 19  6  1  0  0  0  0
 20 10  1  0  0  0  0
 20 14  1  0  0  0  0
 20 18  1  0  0  0  0
 21 12  1  0  0  0  0
 22 20  1  0  0  0  0
 23 10  1  0  0  0  0
 23 16  1  0  0  0  0
 24 17  1  0  0  0  0
 24 18  1  0  0  0  0
 25 15  1  0  0  0  0
 25 19  1  0  0  0  0
M  END

HMDB0034087
     RDKit          3D
Glyceollin II
 43 47  0  0  0  0  0  0  0  0999 V2000
   -5.3307   -0.1744   -1.7884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8092    0.2246   -0.3894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0003    0.2961    0.5705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2424    1.5694   -0.5569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9772    1.8184   -0.3575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0322    0.8080    0.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6769    1.0488    0.2598 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1743    0.0395    0.6392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3232   -1.2364    0.8062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6629   -1.4668    0.5881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5478   -0.4793    0.2065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8894   -0.7260   -0.0086 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5318   -2.2932    1.1963 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9581   -2.1216    1.2238 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2729   -1.0124    0.2948 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7220   -1.2296   -0.9655 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6557   -0.5452    0.2454 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9033   -1.1315    0.2933 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0845   -0.4237    0.2174 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0227    0.9459    0.0862 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2191    1.6426    0.0111 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7807    1.5411    0.0374 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5929    0.8301    0.1139 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2331    1.2183    0.0864 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5926    0.2435    0.8780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4959   -0.5972   -2.3822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0906   -0.9794   -1.6228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7321    0.7019   -2.3101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1775   -0.7220    0.9255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8366    0.7194   -0.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7832    0.9524    1.4287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9248    2.4080   -0.8672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6368    2.8566   -0.5062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3346    2.0572    0.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0289   -2.4861    0.7277 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4679   -3.0745    0.9898 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1883   -1.7887    2.2672 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3302   -1.8282   -1.4967 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9229   -2.2271    0.3985 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0148   -0.9665    0.2632 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2900    2.6356   -0.0849 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7641    2.6225   -0.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8111    0.3300    1.9510 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  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
 12  2  1  0
 25 15  1  0
 11  6  1  0
 23 17  1  0
 25  8  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
  7 34  1  0
 10 35  1  0
 14 36  1  0
 14 37  1  0
 16 38  1  0
 18 39  1  0
 19 40  1  0
 21 41  1  0
 22 42  1  0
 25 43  1  0
M  END


  Mrv0541 05061307342D          

 25 29  0  0  0  0            999 V2000
    7.6991   -2.2227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5015   -1.1806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4754   -1.6211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1534   -1.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8967   -2.7520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7073   -2.5982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5477   -2.2806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2897   -2.7953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0920   -0.7230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9325   -0.4053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3583   -2.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5436   -2.4433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0093   -1.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8995   -1.5030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6304   -1.3481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2815   -0.8767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9677   -2.3252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1988   -1.8092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9794   -1.8194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6604   -1.1841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1343   -2.9134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0596   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7431   -0.2516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7707   -2.5145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4410   -1.1943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  6  5  2  0  0  0  0
 11  5  1  0  0  0  0
 11  7  2  0  0  0  0
 12  3  1  0  0  0  0
 12  8  2  0  0  0  0
 13  7  1  0  0  0  0
 14  4  1  0  0  0  0
 15  9  2  0  0  0  0
 15 11  1  0  0  0  0
 16  9  1  0  0  0  0
 16 13  2  0  0  0  0
 17  8  1  0  0  0  0
 17 14  2  0  0  0  0
 18 13  1  0  0  0  0
 19  1  1  0  0  0  0
 19  2  1  0  0  0  0
 19  6  1  0  0  0  0
 20 10  1  0  0  0  0
 20 14  1  0  0  0  0
 20 18  1  0  0  0  0
 21 12  1  0  0  0  0
 22 20  1  0  0  0  0
 23 10  1  0  0  0  0
 23 16  1  0  0  0  0
 24 17  1  0  0  0  0
 24 18  1  0  0  0  0
 25 15  1  0  0  0  0
 25 19  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034087

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1(C)OC2=CC3=C(C=C2C=C1)C1OC2=C(C=CC(O)=C2)C1(O)CO3

> <INCHI_IDENTIFIER>
InChI=1S/C20H18O5/c1-19(2)6-5-11-7-13-16(9-15(11)25-19)23-10-20(22)14-4-3-12(21)8-17(14)24-18(13)20/h3-9,18,21-22H,10H2,1-2H3

> <INCHI_KEY>
DDJVLBCETGUEBO-UHFFFAOYSA-N

> <FORMULA>
C20H18O5

> <MOLECULAR_WEIGHT>
338.3539

> <EXACT_MASS>
338.115423686

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
35.924814752480096

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
17,17-dimethyl-3,12,16-trioxapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁵,²⁰]henicosa-1(13),4(9),5,7,14,18,20-heptaene-6,10-diol

> <ALOGPS_LOGP>
3.26

> <JCHEM_LOGP>
2.9123376819999995

> <ALOGPS_LOGS>
-3.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.152958764672919

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.396137605500058

> <JCHEM_PKA_STRONGEST_BASIC>
-4.095055229544539

> <JCHEM_POLAR_SURFACE_AREA>
68.15

> <JCHEM_REFRACTIVITY>
92.07920000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.72e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
17,17-dimethyl-3,12,16-trioxapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁵,²⁰]henicosa-1(13),4(9),5,7,14,18,20-heptaene-6,10-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0034087
     RDKit          3D
Glyceollin II
 43 47  0  0  0  0  0  0  0  0999 V2000
   -5.3307   -0.1744   -1.7884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8092    0.2246   -0.3894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0003    0.2961    0.5705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2424    1.5694   -0.5569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9772    1.8184   -0.3575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0322    0.8080    0.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6769    1.0488    0.2598 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1743    0.0395    0.6392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3232   -1.2364    0.8062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6629   -1.4668    0.5881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5478   -0.4793    0.2065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8894   -0.7260   -0.0086 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5318   -2.2932    1.1963 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9581   -2.1216    1.2238 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2729   -1.0124    0.2948 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7220   -1.2296   -0.9655 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6557   -0.5452    0.2454 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9033   -1.1315    0.2933 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0845   -0.4237    0.2174 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0227    0.9459    0.0862 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2191    1.6426    0.0111 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7807    1.5411    0.0374 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5929    0.8301    0.1139 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2331    1.2183    0.0864 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5926    0.2435    0.8780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4959   -0.5972   -2.3822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0906   -0.9794   -1.6228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7321    0.7019   -2.3101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1775   -0.7220    0.9255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8366    0.7194   -0.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7832    0.9524    1.4287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9248    2.4080   -0.8672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6368    2.8566   -0.5062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3346    2.0572    0.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0289   -2.4861    0.7277 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4679   -3.0745    0.9898 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1883   -1.7887    2.2672 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3302   -1.8282   -1.4967 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9229   -2.2271    0.3985 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0148   -0.9665    0.2632 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2900    2.6356   -0.0849 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7641    2.6225   -0.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8111    0.3300    1.9510 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  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
 12  2  1  0
 25 15  1  0
 11  6  1  0
 23 17  1  0
 25  8  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
  7 34  1  0
 10 35  1  0
 14 36  1  0
 14 37  1  0
 16 38  1  0
 18 39  1  0
 19 40  1  0
 21 41  1  0
 22 42  1  0
 25 43  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      14.372  -4.149   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.003  -2.204   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.887  -3.026   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.153  -2.149   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.007  -5.137   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.520  -4.850   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.489  -4.257   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.407  -5.218   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.505  -1.350   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.474  -0.757   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.002  -3.970   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.015  -4.561   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.484  -3.090   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.546  -2.806   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.510  -2.516   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.992  -1.637   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.673  -4.340   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.971  -3.377   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      13.028  -3.396   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.966  -2.210   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -0.251  -5.438   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       3.845  -1.155   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       6.987  -0.470   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       5.172  -4.694   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      12.023  -2.229   0.000  0.00  0.00           O+0
CONECT    1   19                                                            
CONECT    2   19                                                            
CONECT    3    4   12                                                       
CONECT    4    3   14                                                       
CONECT    5    6   11                                                       
CONECT    6    5   19                                                       
CONECT    7   11   13                                                       
CONECT    8   12   17                                                       
CONECT    9   15   16                                                       
CONECT   10   20   23                                                       
CONECT   11    5    7   15                                                  
CONECT   12    3    8   21                                                  
CONECT   13    7   16   18                                                  
CONECT   14    4   17   20                                                  
CONECT   15    9   11   25                                                  
CONECT   16    9   13   23                                                  
CONECT   17    8   14   24                                                  
CONECT   18   13   20   24                                                  
CONECT   19    1    2    6   25                                             
CONECT   20   10   14   18   22                                             
CONECT   21   12                                                            
CONECT   22   20                                                            
CONECT   23   10   16                                                       
CONECT   24   17   18                                                       
CONECT   25   15   19                                                       
MASTER        0    0    0    0    0    0    0    0   25    0   58    0
END

COMPND    HMDB0034087
HETATM    1  C1  UNL     1      -5.331  -0.174  -1.788  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.809   0.225  -0.389  1.00  0.00           C  
HETATM    3  C3  UNL     1      -6.000   0.296   0.571  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.242   1.569  -0.557  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.977   1.818  -0.357  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.032   0.808   0.041  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.677   1.049   0.260  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.174   0.039   0.639  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.323  -1.236   0.806  1.00  0.00           C  
HETATM   10  C10 UNL     1      -1.663  -1.467   0.588  1.00  0.00           C  
HETATM   11  C11 UNL     1      -2.548  -0.479   0.207  1.00  0.00           C  
HETATM   12  O1  UNL     1      -3.889  -0.726  -0.009  1.00  0.00           O  
HETATM   13  O2  UNL     1       0.532  -2.293   1.196  1.00  0.00           O  
HETATM   14  C12 UNL     1       1.958  -2.122   1.224  1.00  0.00           C  
HETATM   15  C13 UNL     1       2.273  -1.012   0.295  1.00  0.00           C  
HETATM   16  O3  UNL     1       1.722  -1.230  -0.966  1.00  0.00           O  
HETATM   17  C14 UNL     1       3.656  -0.545   0.245  1.00  0.00           C  
HETATM   18  C15 UNL     1       4.903  -1.131   0.293  1.00  0.00           C  
HETATM   19  C16 UNL     1       6.084  -0.424   0.217  1.00  0.00           C  
HETATM   20  C17 UNL     1       6.023   0.946   0.086  1.00  0.00           C  
HETATM   21  O4  UNL     1       7.219   1.643   0.011  1.00  0.00           O  
HETATM   22  C18 UNL     1       4.781   1.541   0.037  1.00  0.00           C  
HETATM   23  C19 UNL     1       3.593   0.830   0.114  1.00  0.00           C  
HETATM   24  O5  UNL     1       2.233   1.218   0.086  1.00  0.00           O  
HETATM   25  C20 UNL     1       1.593   0.244   0.878  1.00  0.00           C  
HETATM   26  H1  UNL     1      -4.496  -0.597  -2.382  1.00  0.00           H  
HETATM   27  H2  UNL     1      -6.091  -0.979  -1.623  1.00  0.00           H  
HETATM   28  H3  UNL     1      -5.732   0.702  -2.310  1.00  0.00           H  
HETATM   29  H4  UNL     1      -6.178  -0.722   0.925  1.00  0.00           H  
HETATM   30  H5  UNL     1      -6.837   0.719  -0.020  1.00  0.00           H  
HETATM   31  H6  UNL     1      -5.783   0.952   1.429  1.00  0.00           H  
HETATM   32  H7  UNL     1      -4.925   2.408  -0.867  1.00  0.00           H  
HETATM   33  H8  UNL     1      -2.637   2.857  -0.506  1.00  0.00           H  
HETATM   34  H9  UNL     1      -0.335   2.057   0.118  1.00  0.00           H  
HETATM   35  H10 UNL     1      -2.029  -2.486   0.728  1.00  0.00           H  
HETATM   36  H11 UNL     1       2.468  -3.075   0.990  1.00  0.00           H  
HETATM   37  H12 UNL     1       2.188  -1.789   2.267  1.00  0.00           H  
HETATM   38  H13 UNL     1       2.330  -1.828  -1.497  1.00  0.00           H  
HETATM   39  H14 UNL     1       4.923  -2.227   0.398  1.00  0.00           H  
HETATM   40  H15 UNL     1       7.015  -0.967   0.263  1.00  0.00           H  
HETATM   41  H16 UNL     1       7.290   2.636  -0.085  1.00  0.00           H  
HETATM   42  H17 UNL     1       4.764   2.622  -0.067  1.00  0.00           H  
HETATM   43  H18 UNL     1       1.811   0.330   1.951  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3    4   12
CONECT    3   29   30   31
CONECT    4    5    5   32
CONECT    5    6   33
CONECT    6    7    7   11
CONECT    7    8   34
CONECT    8    9    9   25
CONECT    9   10   13
CONECT   10   11   11   35
CONECT   11   12
CONECT   13   14
CONECT   14   15   36   37
CONECT   15   16   17   25
CONECT   16   38
CONECT   17   18   18   23
CONECT   18   19   39
CONECT   19   20   20   40
CONECT   20   21   22
CONECT   21   41
CONECT   22   23   23   42
CONECT   23   24
CONECT   24   25
CONECT   25   43
END

HMDB0034087
     RDKit          3D
Glyceollin II
 43 47  0  0  0  0  0  0  0  0999 V2000
   -5.3307   -0.1744   -1.7884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8092    0.2246   -0.3894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0003    0.2961    0.5705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2424    1.5694   -0.5569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9772    1.8184   -0.3575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0322    0.8080    0.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6769    1.0488    0.2598 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1743    0.0395    0.6392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3232   -1.2364    0.8062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6629   -1.4668    0.5881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5478   -0.4793    0.2065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8894   -0.7260   -0.0086 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5318   -2.2932    1.1963 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9581   -2.1216    1.2238 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2729   -1.0124    0.2948 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7220   -1.2296   -0.9655 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6557   -0.5452    0.2454 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9033   -1.1315    0.2933 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0845   -0.4237    0.2174 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0227    0.9459    0.0862 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2191    1.6426    0.0111 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7807    1.5411    0.0374 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5929    0.8301    0.1139 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2331    1.2183    0.0864 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5926    0.2435    0.8780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4959   -0.5972   -2.3822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0906   -0.9794   -1.6228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7321    0.7019   -2.3101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1775   -0.7220    0.9255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8366    0.7194   -0.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7832    0.9524    1.4287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9248    2.4080   -0.8672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6368    2.8566   -0.5062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3346    2.0572    0.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0289   -2.4861    0.7277 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4679   -3.0745    0.9898 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1883   -1.7887    2.2672 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3302   -1.8282   -1.4967 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9229   -2.2271    0.3985 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0148   -0.9665    0.2632 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2900    2.6356   -0.0849 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7641    2.6225   -0.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8111    0.3300    1.9510 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  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
 12  2  1  0
 25 15  1  0
 11  6  1  0
 23 17  1  0
 25  8  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
  7 34  1  0
 10 35  1  0
 14 36  1  0
 14 37  1  0
 16 38  1  0
 18 39  1  0
 19 40  1  0
 21 41  1  0
 22 42  1  0
 25 43  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(-)-Glyceollin II	HMDB
3,3-Dimethyl-3H,7H-benzofuro[3,2-c]pyrano[3,2-g][1]benzopyran-7a,10(12ah)-diol, 9ci	HMDB

Chemical Formula

C₂₀H₁₈O₅

Average Molecular Weight

338.3539

Monoisotopic Molecular Weight

338.115423686

IUPAC Name

17,17-dimethyl-3,12,16-trioxapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁵,²⁰]henicosa-1(13),4(9),5,7,14,18,20-heptaene-6,10-diol

Traditional Name

17,17-dimethyl-3,12,16-trioxapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁵,²⁰]henicosa-1(13),4(9),5,7,14,18,20-heptaene-6,10-diol

CAS Registry Number

67314-98-1

SMILES

CC1(C)OC2=CC3=C(C=C2C=C1)C1OC2=C(C=CC(O)=C2)C1(O)CO3

InChI Identifier

InChI=1S/C20H18O5/c1-19(2)6-5-11-7-13-16(9-15(11)25-19)23-10-20(22)14-4-3-12(21)8-17(14)24-18(13)20/h3-9,18,21-22H,10H2,1-2H3

InChI Key

DDJVLBCETGUEBO-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

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

a small molecule (CPD-4406 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0034087)

Cellular substructure

Membrane (HMDB: HMDB0034087)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0034087)

Source

Exogenous

Food

Food (HMDB: HMDB0034087)

Soy

Soy bean (FooDB: FOOD00085)

Pulse

Pulses (FooDB: FOOD00867)

Fat and oil

Fats and oils (FooDB: FOOD00864)

Not Available

Nutrient (HMDB: HMDB0034087)

Industrial application

Manufacturing industry

Material processing agent

Coloring agent

Fluorescent agent

fungicide (HMDB: HMDB0034087)

Agriculture

Pesticide

Insecticide

nematicide (HMDB: HMDB0034087)
pesticide (HMDB: HMDB0034087)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	89 - 93 °C	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	0.057 g/L	ALOGPS
logP	3.26	ALOGPS
logP	2.91	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	9.4	ChemAxon
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	68.15 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	92.08 m³·mol⁻¹	ChemAxon
Polarizability	35.92 Å³	ChemAxon
Number of Rings	5	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]+	177.076	31661259
DarkChem	[M-H]-	178.134	31661259
DeepCCS	[M+H]+	180.381	30932474
DeepCCS	[M-H]-	177.891	30932474
DeepCCS	[M-2H]-	212.39	30932474
DeepCCS	[M+Na]+	187.542	30932474
AllCCS	[M+H]+	182.2	32859911
AllCCS	[M+H-H2O]+	178.8	32859911
AllCCS	[M+NH4]+	185.2	32859911
AllCCS	[M+Na]+	186.1	32859911
AllCCS	[M-H]-	186.6	32859911
AllCCS	[M+Na-2H]-	186.0	32859911
AllCCS	[M+HCOO]-	185.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Glyceollin II	CC1(C)OC2=CC3=C(C=C2C=C1)C1OC2=C(C=CC(O)=C2)C1(O)CO3	4197.9	Standard polar	33892256
Glyceollin II	CC1(C)OC2=CC3=C(C=C2C=C1)C1OC2=C(C=CC(O)=C2)C1(O)CO3	2725.8	Standard non polar	33892256
Glyceollin II	CC1(C)OC2=CC3=C(C=C2C=C1)C1OC2=C(C=CC(O)=C2)C1(O)CO3	3109.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Glyceollin II,1TMS,isomer #1	CC1(C)C=CC2=CC3=C(C=C2O1)OCC1(O)C2=CC=C(O[Si](C)(C)C)C=C2OC31	2930.8	Semi standard non polar	33892256
Glyceollin II,1TMS,isomer #2	CC1(C)C=CC2=CC3=C(C=C2O1)OCC1(O[Si](C)(C)C)C2=CC=C(O)C=C2OC31	2906.3	Semi standard non polar	33892256
Glyceollin II,2TMS,isomer #1	CC1(C)C=CC2=CC3=C(C=C2O1)OCC1(O[Si](C)(C)C)C2=CC=C(O[Si](C)(C)C)C=C2OC31	2921.2	Semi standard non polar	33892256
Glyceollin II,1TBDMS,isomer #1	CC1(C)C=CC2=CC3=C(C=C2O1)OCC1(O)C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2OC31	3185.1	Semi standard non polar	33892256
Glyceollin II,1TBDMS,isomer #2	CC1(C)C=CC2=CC3=C(C=C2O1)OCC1(O[Si](C)(C)C(C)(C)C)C2=CC=C(O)C=C2OC31	3150.5	Semi standard non polar	33892256
Glyceollin II,2TBDMS,isomer #1	CC1(C)C=CC2=CC3=C(C=C2O1)OCC1(O[Si](C)(C)C(C)(C)C)C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2OC31	3407.7	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 - Glyceollin II GC-MS (Non-derivatized) - 70eV, Positive	splash10-00dr-2529000000-2b3d952f809cbf001f1b	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glyceollin II GC-MS (2 TMS) - 70eV, Positive	splash10-00xr-9312700000-f2d19645877db9a07290	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glyceollin 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 - Glyceollin II 10V, Positive-QTOF	splash10-000i-1009000000-23033e803a8cb5fe5c8b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glyceollin II 20V, Positive-QTOF	splash10-0079-1049000000-cd378d36fcd0a93afd0d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glyceollin II 40V, Positive-QTOF	splash10-014j-9110000000-04f1a650c737c9f09603	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glyceollin II 10V, Negative-QTOF	splash10-000i-0009000000-edb121303eeabbebf802	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glyceollin II 20V, Negative-QTOF	splash10-000i-0009000000-4773e07f96c778327e20	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glyceollin II 40V, Negative-QTOF	splash10-01bc-1093000000-04f44b04922eead7c975	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glyceollin II 10V, Positive-QTOF	splash10-000i-0009000000-2b8ef97f349df851f3ad	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glyceollin II 20V, Positive-QTOF	splash10-000i-0019000000-99c994cabc266bfc49a4	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glyceollin II 40V, Positive-QTOF	splash10-000i-0339000000-245d97276506b4f76b88	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glyceollin II 10V, Negative-QTOF	splash10-000i-0009000000-fba49930c01349472a4d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glyceollin II 20V, Negative-QTOF	splash10-000i-0029000000-5b5a80ebfd0c3a0a505f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glyceollin II 40V, Negative-QTOF	splash10-0007-6093000000-2252db26cfe8121b2ac5	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

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

4640119

PDB ID

Not Available

ChEBI ID

52127

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 Glyceollin II (HMDB0034087)

MOL for HMDB0034087 (Glyceollin II)

3D MOL for HMDB0034087 (Glyceollin II)

3D SDF for HMDB0034087 (Glyceollin II)

3D-SDF for HMDB0034087 (Glyceollin II)

PDB for HMDB0034087 (Glyceollin II)

3D PDB for HMDB0034087 (Glyceollin II)

SMILES for HMDB0034087 (Glyceollin II)

INCHI for HMDB0034087 (Glyceollin II)

Structure for HMDB0034087 (Glyceollin II)

3D Structure for HMDB0034087 (Glyceollin II)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra