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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 19:04:06 UTC

Update Date

2022-03-07 02:54:02 UTC

HMDB ID

HMDB0034264

Secondary Accession Numbers

HMDB34264

Metabolite Identification

Common Name

Glyceollin IV

Description

Glyceollin IV 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. Thus, glyceollin IV is considered to be a flavonoid lipid molecule. Glyceollin IV is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Outside of the human body, glyceollin IV has been detected, but not quantified in, a few different foods, such as fats and oils, pulses, and soy beans. This could make glyceollin IV a potential biomarker for the consumption of these foods.

Structure

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


  Mrv0541 05061307412D          

 26 29  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
    6.9506   -2.5686    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
    2.2284   -0.7391    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
    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
  5  4  1  0  0  0  0
  7  6  2  0  0  0  0
 12  1  1  0  0  0  0
 12  2  1  0  0  0  0
 12  4  2  0  0  0  0
 13  5  1  0  0  0  0
 13  8  2  0  0  0  0
 14  6  1  0  0  0  0
 14  9  2  0  0  0  0
 15  8  1  0  0  0  0
 16  7  1  0  0  0  0
 17 10  2  0  0  0  0
 17 13  1  0  0  0  0
 18 10  1  0  0  0  0
 18 15  2  0  0  0  0
 19  9  1  0  0  0  0
 19 16  2  0  0  0  0
 20 15  1  0  0  0  0
 21 11  1  0  0  0  0
 21 16  1  0  0  0  0
 21 20  1  0  0  0  0
 22 14  1  0  0  0  0
 23 21  1  0  0  0  0
 24  3  1  0  0  0  0
 24 17  1  0  0  0  0
 25 11  1  0  0  0  0
 25 18  1  0  0  0  0
 26 19  1  0  0  0  0
 26 20  1  0  0  0  0
M  END

HMDB0034264
     RDKit          3D
Glyceollin IV
 48 51  0  0  0  0  0  0  0  0999 V2000
   -3.3442   -1.0124   -3.5954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9776   -1.3216   -2.2689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8744   -0.8234   -1.6302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0051    0.0447   -2.2440 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0900    0.5159   -1.5556 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3648    0.1562   -0.2595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5089   -0.7137    0.3518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6297   -1.2065   -0.3288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5697   -2.1487    0.3293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8390   -1.5292    0.7522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1736   -1.5253    2.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4479   -0.9047    2.4489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2904   -2.1358    3.0406 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5447    0.6706    0.4534 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6155   -0.2365    0.4700 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8295    0.3872    0.2750 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1556   -0.0753    0.3443 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2364    0.7426    0.1057 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5242    0.2173    0.1917 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9745    2.0619   -0.2111 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6727    2.5145   -0.2787 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5767    1.6968   -0.0397 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1017    1.9324   -0.0458 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7859    2.9609    0.8802 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6765    2.3797   -1.3985 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9941    1.3984   -2.1468 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3793   -1.4077   -3.7485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6752   -1.4257   -4.3534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3353    0.0844   -3.6993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2106    0.3320   -3.2550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3417   -1.0307    1.3720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8325   -2.9122   -0.4548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0411   -2.6541    1.1633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4968   -1.0788    0.0297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2711   -1.6364    2.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3641   -0.6566    3.5260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6761    0.0213    1.8511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0873   -3.2141    2.8280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7140   -2.0198    4.0584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2969   -1.6069    3.0317 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2333    0.7781    1.5357 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3162   -1.1103    0.5949 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0837    0.1963    1.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8271    2.6923   -0.3962 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4933    3.5348   -0.5242 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8113    3.0808    0.7948 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5242    2.7482   -2.0071 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9505    3.2390   -1.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 11 13  1  0
  6 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
  8  3  1  0
 23 14  1  0
 26  5  1  0
 22 16  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  7 31  1  0
  9 32  1  0
  9 33  1  0
 10 34  1  0
 12 35  1  0
 12 36  1  0
 12 37  1  0
 13 38  1  0
 13 39  1  0
 13 40  1  0
 14 41  1  0
 17 42  1  0
 19 43  1  0
 20 44  1  0
 21 45  1  0
 24 46  1  0
 25 47  1  0
 25 48  1  0
M  END


  Mrv0541 05061307412D          

 26 29  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
    6.9506   -2.5686    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
    2.2284   -0.7391    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
    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
  5  4  1  0  0  0  0
  7  6  2  0  0  0  0
 12  1  1  0  0  0  0
 12  2  1  0  0  0  0
 12  4  2  0  0  0  0
 13  5  1  0  0  0  0
 13  8  2  0  0  0  0
 14  6  1  0  0  0  0
 14  9  2  0  0  0  0
 15  8  1  0  0  0  0
 16  7  1  0  0  0  0
 17 10  2  0  0  0  0
 17 13  1  0  0  0  0
 18 10  1  0  0  0  0
 18 15  2  0  0  0  0
 19  9  1  0  0  0  0
 19 16  2  0  0  0  0
 20 15  1  0  0  0  0
 21 11  1  0  0  0  0
 21 16  1  0  0  0  0
 21 20  1  0  0  0  0
 22 14  1  0  0  0  0
 23 21  1  0  0  0  0
 24  3  1  0  0  0  0
 24 17  1  0  0  0  0
 25 11  1  0  0  0  0
 25 18  1  0  0  0  0
 26 19  1  0  0  0  0
 26 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034264

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC2=C(C=C1CC=C(C)C)C1OC3=C(C=CC(O)=C3)C1(O)CO2

> <INCHI_IDENTIFIER>
InChI=1S/C21H22O5/c1-12(2)4-5-13-8-15-18(10-17(13)24-3)25-11-21(23)16-7-6-14(22)9-19(16)26-20(15)21/h4,6-10,20,22-23H,5,11H2,1-3H3

> <INCHI_KEY>
WOKIXZBYDPTMJD-UHFFFAOYSA-N

> <FORMULA>
C21H22O5

> <MOLECULAR_WEIGHT>
354.3964

> <EXACT_MASS>
354.146723814

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
38.55698955183761

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-methoxy-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-10,14-diol

> <ALOGPS_LOGP>
3.23

> <JCHEM_LOGP>
3.5826100136666668

> <ALOGPS_LOGS>
-3.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.154454908128518

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.396141372392446

> <JCHEM_PKA_STRONGEST_BASIC>
-4.094384782550459

> <JCHEM_POLAR_SURFACE_AREA>
68.15

> <JCHEM_REFRACTIVITY>
98.39179999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.07e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-methoxy-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-10,14-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0034264
     RDKit          3D
Glyceollin IV
 48 51  0  0  0  0  0  0  0  0999 V2000
   -3.3442   -1.0124   -3.5954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9776   -1.3216   -2.2689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8744   -0.8234   -1.6302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0051    0.0447   -2.2440 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0900    0.5159   -1.5556 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3648    0.1562   -0.2595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5089   -0.7137    0.3518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6297   -1.2065   -0.3288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5697   -2.1487    0.3293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8390   -1.5292    0.7522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1736   -1.5253    2.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4479   -0.9047    2.4489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2904   -2.1358    3.0406 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5447    0.6706    0.4534 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6155   -0.2365    0.4700 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8295    0.3872    0.2750 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1556   -0.0753    0.3443 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2364    0.7426    0.1057 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5242    0.2173    0.1917 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9745    2.0619   -0.2111 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6727    2.5145   -0.2787 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5767    1.6968   -0.0397 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1017    1.9324   -0.0458 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7859    2.9609    0.8802 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6765    2.3797   -1.3985 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9941    1.3984   -2.1468 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3793   -1.4077   -3.7485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6752   -1.4257   -4.3534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3353    0.0844   -3.6993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2106    0.3320   -3.2550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3417   -1.0307    1.3720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8325   -2.9122   -0.4548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0411   -2.6541    1.1633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4968   -1.0788    0.0297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2711   -1.6364    2.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3641   -0.6566    3.5260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6761    0.0213    1.8511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0873   -3.2141    2.8280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7140   -2.0198    4.0584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2969   -1.6069    3.0317 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2333    0.7781    1.5357 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3162   -1.1103    0.5949 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0837    0.1963    1.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8271    2.6923   -0.3962 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4933    3.5348   -0.5242 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8113    3.0808    0.7948 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5242    2.7482   -2.0071 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9505    3.2390   -1.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 11 13  1  0
  6 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
  8  3  1  0
 23 14  1  0
 26  5  1  0
 22 16  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  7 31  1  0
  9 32  1  0
  9 33  1  0
 10 34  1  0
 12 35  1  0
 12 36  1  0
 12 37  1  0
 13 38  1  0
 13 39  1  0
 13 40  1  0
 14 41  1  0
 17 42  1  0
 19 43  1  0
 20 44  1  0
 21 45  1  0
 24 46  1  0
 25 47  1  0
 25 48  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      12.974  -4.795   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.282  -6.170   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.744  -6.258   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.985  -2.851   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.353  -2.145   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.362  -5.059   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.207  -5.221   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.747  -2.308   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.827  -1.196   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.127  -7.458   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.899  -4.971   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.911  -4.389   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.517  -3.771   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.649  -2.978   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.592  -3.595   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.210  -2.396   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.576  -4.516   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.979  -3.859   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.135  -2.572   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -0.457  -5.095   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      12.129  -3.507   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       7.365  -1.108   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       5.016  -5.061   0.000  0.00  0.00           O+0
CONECT    1   12                                                            
CONECT    2   12                                                            
CONECT    3   24                                                            
CONECT    4    5   12                                                       
CONECT    5    4   13                                                       
CONECT    6    7   14                                                       
CONECT    7    6   16                                                       
CONECT    8   13   15                                                       
CONECT    9   14   19                                                       
CONECT   10   17   18                                                       
CONECT   11   21   25                                                       
CONECT   12    1    2    4                                                  
CONECT   13    5    8   17                                                  
CONECT   14    6    9   22                                                  
CONECT   15    8   18   20                                                  
CONECT   16    7   19   21                                                  
CONECT   17   10   13   24                                                  
CONECT   18   10   15   25                                                  
CONECT   19    9   16   26                                                  
CONECT   20   15   21   26                                                  
CONECT   21   11   16   20   23                                             
CONECT   22   14                                                            
CONECT   23   21                                                            
CONECT   24    3   17                                                       
CONECT   25   11   18                                                       
CONECT   26   19   20                                                       
MASTER        0    0    0    0    0    0    0    0   26    0   58    0
END

COMPND    HMDB0034264
HETATM    1  C1  UNL     1      -3.344  -1.012  -3.595  1.00  0.00           C  
HETATM    2  O1  UNL     1      -2.978  -1.322  -2.269  1.00  0.00           O  
HETATM    3  C2  UNL     1      -1.874  -0.823  -1.630  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.005   0.045  -2.244  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.090   0.516  -1.556  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.365   0.156  -0.260  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.509  -0.714   0.352  1.00  0.00           C  
HETATM    8  C7  UNL     1      -1.630  -1.206  -0.329  1.00  0.00           C  
HETATM    9  C8  UNL     1      -2.570  -2.149   0.329  1.00  0.00           C  
HETATM   10  C9  UNL     1      -3.839  -1.529   0.752  1.00  0.00           C  
HETATM   11  C10 UNL     1      -4.174  -1.525   2.023  1.00  0.00           C  
HETATM   12  C11 UNL     1      -5.448  -0.905   2.449  1.00  0.00           C  
HETATM   13  C12 UNL     1      -3.290  -2.136   3.041  1.00  0.00           C  
HETATM   14  C13 UNL     1       1.545   0.671   0.453  1.00  0.00           C  
HETATM   15  O2  UNL     1       2.616  -0.237   0.470  1.00  0.00           O  
HETATM   16  C14 UNL     1       3.830   0.387   0.275  1.00  0.00           C  
HETATM   17  C15 UNL     1       5.156  -0.075   0.344  1.00  0.00           C  
HETATM   18  C16 UNL     1       6.236   0.743   0.106  1.00  0.00           C  
HETATM   19  O3  UNL     1       7.524   0.217   0.192  1.00  0.00           O  
HETATM   20  C17 UNL     1       5.975   2.062  -0.211  1.00  0.00           C  
HETATM   21  C18 UNL     1       4.673   2.514  -0.279  1.00  0.00           C  
HETATM   22  C19 UNL     1       3.577   1.697  -0.040  1.00  0.00           C  
HETATM   23  C20 UNL     1       2.102   1.932  -0.046  1.00  0.00           C  
HETATM   24  O4  UNL     1       1.786   2.961   0.880  1.00  0.00           O  
HETATM   25  C21 UNL     1       1.676   2.380  -1.398  1.00  0.00           C  
HETATM   26  O5  UNL     1       0.994   1.398  -2.147  1.00  0.00           O  
HETATM   27  H1  UNL     1      -4.379  -1.408  -3.748  1.00  0.00           H  
HETATM   28  H2  UNL     1      -2.675  -1.426  -4.353  1.00  0.00           H  
HETATM   29  H3  UNL     1      -3.335   0.084  -3.699  1.00  0.00           H  
HETATM   30  H4  UNL     1      -1.211   0.332  -3.255  1.00  0.00           H  
HETATM   31  H5  UNL     1      -0.342  -1.031   1.372  1.00  0.00           H  
HETATM   32  H6  UNL     1      -2.833  -2.912  -0.455  1.00  0.00           H  
HETATM   33  H7  UNL     1      -2.041  -2.654   1.163  1.00  0.00           H  
HETATM   34  H8  UNL     1      -4.497  -1.079   0.030  1.00  0.00           H  
HETATM   35  H9  UNL     1      -6.271  -1.636   2.284  1.00  0.00           H  
HETATM   36  H10 UNL     1      -5.364  -0.657   3.526  1.00  0.00           H  
HETATM   37  H11 UNL     1      -5.676   0.021   1.851  1.00  0.00           H  
HETATM   38  H12 UNL     1      -3.087  -3.214   2.828  1.00  0.00           H  
HETATM   39  H13 UNL     1      -3.714  -2.020   4.058  1.00  0.00           H  
HETATM   40  H14 UNL     1      -2.297  -1.607   3.032  1.00  0.00           H  
HETATM   41  H15 UNL     1       1.233   0.778   1.536  1.00  0.00           H  
HETATM   42  H16 UNL     1       5.316  -1.110   0.595  1.00  0.00           H  
HETATM   43  H17 UNL     1       8.084   0.196   1.013  1.00  0.00           H  
HETATM   44  H18 UNL     1       6.827   2.692  -0.396  1.00  0.00           H  
HETATM   45  H19 UNL     1       4.493   3.535  -0.524  1.00  0.00           H  
HETATM   46  H20 UNL     1       0.811   3.081   0.795  1.00  0.00           H  
HETATM   47  H21 UNL     1       2.524   2.748  -2.007  1.00  0.00           H  
HETATM   48  H22 UNL     1       0.950   3.239  -1.307  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3
CONECT    3    4    4    8
CONECT    4    5   30
CONECT    5    6    6   26
CONECT    6    7   14
CONECT    7    8    8   31
CONECT    8    9
CONECT    9   10   32   33
CONECT   10   11   11   34
CONECT   11   12   13
CONECT   12   35   36   37
CONECT   13   38   39   40
CONECT   14   15   23   41
CONECT   15   16
CONECT   16   17   17   22
CONECT   17   18   42
CONECT   18   19   20   20
CONECT   19   43
CONECT   20   21   44
CONECT   21   22   22   45
CONECT   22   23
CONECT   23   24   25
CONECT   24   46
CONECT   25   26   47   48
END

HMDB0034264
     RDKit          3D
Glyceollin IV
 48 51  0  0  0  0  0  0  0  0999 V2000
   -3.3442   -1.0124   -3.5954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9776   -1.3216   -2.2689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8744   -0.8234   -1.6302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0051    0.0447   -2.2440 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0900    0.5159   -1.5556 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3648    0.1562   -0.2595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5089   -0.7137    0.3518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6297   -1.2065   -0.3288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5697   -2.1487    0.3293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8390   -1.5292    0.7522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1736   -1.5253    2.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4479   -0.9047    2.4489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2904   -2.1358    3.0406 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5447    0.6706    0.4534 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6155   -0.2365    0.4700 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8295    0.3872    0.2750 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1556   -0.0753    0.3443 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2364    0.7426    0.1057 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5242    0.2173    0.1917 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9745    2.0619   -0.2111 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6727    2.5145   -0.2787 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5767    1.6968   -0.0397 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1017    1.9324   -0.0458 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7859    2.9609    0.8802 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6765    2.3797   -1.3985 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9941    1.3984   -2.1468 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3793   -1.4077   -3.7485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6752   -1.4257   -4.3534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3353    0.0844   -3.6993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2106    0.3320   -3.2550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3417   -1.0307    1.3720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8325   -2.9122   -0.4548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0411   -2.6541    1.1633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4968   -1.0788    0.0297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2711   -1.6364    2.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3641   -0.6566    3.5260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6761    0.0213    1.8511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0873   -3.2141    2.8280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7140   -2.0198    4.0584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2969   -1.6069    3.0317 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2333    0.7781    1.5357 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3162   -1.1103    0.5949 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0837    0.1963    1.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8271    2.6923   -0.3962 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4933    3.5348   -0.5242 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8113    3.0808    0.7948 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5242    2.7482   -2.0071 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9505    3.2390   -1.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 11 13  1  0
  6 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
  8  3  1  0
 23 14  1  0
 26  5  1  0
 22 16  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  7 31  1  0
  9 32  1  0
  9 33  1  0
 10 34  1  0
 12 35  1  0
 12 36  1  0
 12 37  1  0
 13 38  1  0
 13 39  1  0
 13 40  1  0
 14 41  1  0
 17 42  1  0
 19 43  1  0
 20 44  1  0
 21 45  1  0
 24 46  1  0
 25 47  1  0
 25 48  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
6a,9-Dihydroxy-3-methoxy-2-prenylpterocarpan	HMDB

Chemical Formula

C₂₁H₂₂O₅

Average Molecular Weight

354.3964

Monoisotopic Molecular Weight

354.146723814

IUPAC Name

5-methoxy-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-10,14-diol

Traditional Name

5-methoxy-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-10,14-diol

CAS Registry Number

69393-94-8

SMILES

COC1=CC2=C(C=C1CC=C(C)C)C1OC3=C(C=CC(O)=C3)C1(O)CO2

InChI Identifier

InChI=1S/C21H22O5/c1-12(2)4-5-13-8-15-18(10-17(13)24-3)25-11-21(23)16-7-6-14(22)9-19(16)26-20(15)21/h4,6-10,20,22-23H,5,11H2,1-3H3

InChI Key

WOKIXZBYDPTMJD-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

Not Available

Substituents

Not Available

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0034264)

Cellular substructure

Membrane (HMDB: HMDB0034264)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0034264)

Source

Exogenous

Food

Food (HMDB: HMDB0034264)

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	0.041 g/L	ALOGPS
logP	3.23	ALOGPS
logP	3.58	ChemAxon
logS	-3.9	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	3	ChemAxon
Refractivity	98.39 m³·mol⁻¹	ChemAxon
Polarizability	38.56 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]+	186.088	31661259
DarkChem	[M-H]-	181.29	31661259
DeepCCS	[M+H]+	187.699	30932474
DeepCCS	[M-H]-	185.336	30932474
DeepCCS	[M-2H]-	219.633	30932474
DeepCCS	[M+Na]+	194.935	30932474
AllCCS	[M+H]+	186.5	32859911
AllCCS	[M+H-H2O]+	183.3	32859911
AllCCS	[M+NH4]+	189.4	32859911
AllCCS	[M+Na]+	190.2	32859911
AllCCS	[M-H]-	190.4	32859911
AllCCS	[M+Na-2H]-	190.1	32859911
AllCCS	[M+HCOO]-	190.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Glyceollin IV	COC1=CC2=C(C=C1CC=C(C)C)C1OC3=C(C=CC(O)=C3)C1(O)CO2	4309.1	Standard polar	33892256
Glyceollin IV	COC1=CC2=C(C=C1CC=C(C)C)C1OC3=C(C=CC(O)=C3)C1(O)CO2	2859.9	Standard non polar	33892256
Glyceollin IV	COC1=CC2=C(C=C1CC=C(C)C)C1OC3=C(C=CC(O)=C3)C1(O)CO2	3174.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Glyceollin IV,1TMS,isomer #1	COC1=CC2=C(C=C1CC=C(C)C)C1OC3=CC(O[Si](C)(C)C)=CC=C3C1(O)CO2	3047.9	Semi standard non polar	33892256
Glyceollin IV,1TMS,isomer #2	COC1=CC2=C(C=C1CC=C(C)C)C1OC3=CC(O)=CC=C3C1(O[Si](C)(C)C)CO2	2963.9	Semi standard non polar	33892256
Glyceollin IV,2TMS,isomer #1	COC1=CC2=C(C=C1CC=C(C)C)C1OC3=CC(O[Si](C)(C)C)=CC=C3C1(O[Si](C)(C)C)CO2	2998.2	Semi standard non polar	33892256
Glyceollin IV,1TBDMS,isomer #1	COC1=CC2=C(C=C1CC=C(C)C)C1OC3=CC(O[Si](C)(C)C(C)(C)C)=CC=C3C1(O)CO2	3286.4	Semi standard non polar	33892256
Glyceollin IV,1TBDMS,isomer #2	COC1=CC2=C(C=C1CC=C(C)C)C1OC3=CC(O)=CC=C3C1(O[Si](C)(C)C(C)(C)C)CO2	3209.5	Semi standard non polar	33892256
Glyceollin IV,2TBDMS,isomer #1	COC1=CC2=C(C=C1CC=C(C)C)C1OC3=CC(O[Si](C)(C)C(C)(C)C)=CC=C3C1(O[Si](C)(C)C(C)(C)C)CO2	3471.7	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 IV GC-MS (Non-derivatized) - 70eV, Positive	splash10-000i-2339000000-2fdb6878fc8bdf2a507a	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glyceollin IV GC-MS (2 TMS) - 70eV, Positive	splash10-003r-2120900000-edfe0cf3412992f4a0cd	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glyceollin IV 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 IV 10V, Positive-QTOF	splash10-0a4i-2209000000-467ff670cf3951a248bc	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glyceollin IV 20V, Positive-QTOF	splash10-0axr-4619000000-8240368038d16c88e0bf	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glyceollin IV 40V, Positive-QTOF	splash10-02td-9500000000-d9c6ec10795e4baad5d6	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glyceollin IV 10V, Negative-QTOF	splash10-0udi-0009000000-469aef1a1d8300acefde	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glyceollin IV 20V, Negative-QTOF	splash10-0udi-0209000000-cf9d2669bd85d4acdfed	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glyceollin IV 40V, Negative-QTOF	splash10-000j-2922000000-3a700b2499d36599d57e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glyceollin IV 10V, Negative-QTOF	splash10-0udi-0009000000-76b5b50d40f0609ef17e	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glyceollin IV 20V, Negative-QTOF	splash10-0udi-0009000000-a939043880098e4c55ec	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glyceollin IV 40V, Negative-QTOF	splash10-0f79-2925000000-0b59e24a8a08e395031a	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glyceollin IV 10V, Positive-QTOF	splash10-0a4i-0019000000-173124112c360b52e834	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glyceollin IV 20V, Positive-QTOF	splash10-0a4j-0069000000-ebdf59a3ce31669244ca	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glyceollin IV 40V, Positive-QTOF	splash10-014j-4924000000-3b6f4ac95bff74485901	2021-09-24	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

FDB012590

KNApSAcK ID

C00009690

Chemspider ID

4476501

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5317742

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 Glyceollin IV (HMDB0034264)

MOL for HMDB0034264 (Glyceollin IV)

3D MOL for HMDB0034264 (Glyceollin IV)

3D SDF for HMDB0034264 (Glyceollin IV)

3D-SDF for HMDB0034264 (Glyceollin IV)

PDB for HMDB0034264 (Glyceollin IV)

3D PDB for HMDB0034264 (Glyceollin IV)

SMILES for HMDB0034264 (Glyceollin IV)

INCHI for HMDB0034264 (Glyceollin IV)

Structure for HMDB0034264 (Glyceollin IV)

3D Structure for HMDB0034264 (Glyceollin IV)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra