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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 18:40:35 UTC

Update Date

2022-03-07 02:53:53 UTC

HMDB ID

HMDB0033901

Secondary Accession Numbers

HMDB33901

Metabolite Identification

Common Name

Glyceollin I

Description

Glyceollin I 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 I is considered to be a flavonoid. Glyceollin I is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review a significant number of articles have been published on Glyceollin I.

Structure

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


  Mrv0541 05061307262D          

 25 29  0  0  0  0            999 V2000
    7.6127   -1.5969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5027   -2.6518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6080   -1.4216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3192   -3.2232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3925   -1.1660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1398   -3.3088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7724   -1.2197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5930   -1.3053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0507   -2.7803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3108   -0.9629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4371   -2.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2880   -1.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9831   -2.4698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0060   -1.7176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6242   -2.6410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8351   -2.5247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4675   -1.8019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1625   -2.3841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9291   -2.0587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8264   -1.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3473   -2.4842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4133   -0.9166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1313   -1.0485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5499   -2.9367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4447   -2.7266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  2  0  0  0  0
  6  4  2  0  0  0  0
  8  7  2  0  0  0  0
 11  3  1  0  0  0  0
 11  9  2  0  0  0  0
 12  7  1  0  0  0  0
 13  4  1  0  0  0  0
 14  5  1  0  0  0  0
 15  6  1  0  0  0  0
 15 12  2  0  0  0  0
 16  9  1  0  0  0  0
 16 14  2  0  0  0  0
 17 12  1  0  0  0  0
 17 13  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  8  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 11  1  0  0  0  0
 22 20  1  0  0  0  0
 23 10  1  0  0  0  0
 23 17  1  0  0  0  0
 24 16  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

HMDB0033901
     RDKit          3D
Glyceollin I
 43 47  0  0  0  0  0  0  0  0999 V2000
   -5.6410   -0.2985   -0.8656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6884    0.4859    0.0106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4869    1.4402    0.9077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8095    1.2744   -0.8859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4948    1.1690   -0.9029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8535    0.2191    0.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6203   -0.5503    0.8807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9842   -1.4319    1.7287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6128   -1.5723    1.7428 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1521   -0.8130    0.8875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4824    0.0648    0.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3226    0.8210   -0.8132 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4944    0.2967   -1.3548 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1351   -0.8095   -0.5823 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0455   -2.0385   -1.2357 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5502   -0.4236   -0.3437 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7027   -0.6122   -1.0902 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8826   -0.1159   -0.5714 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9421    0.5447    0.6379 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1552    1.0415    1.1461 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7635    0.7079    1.3463 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5590    0.2295    0.8693 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2503    0.2681    1.3914 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6155   -0.8976    0.8380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9869   -0.3853    0.8410 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5765   -0.4985   -0.3110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8456    0.2620   -1.8114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2207   -1.2777   -1.1725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4139    2.4894    0.4989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5477    1.1666    0.9566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0756    1.4181    1.9365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3354    1.9734   -1.5560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8830    1.7575   -1.5679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5904   -2.0259    2.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1189   -2.2826    2.4280 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2775   -0.1134   -2.3841 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1876    1.1644   -1.5301 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5676   -2.6807   -0.6835 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6811   -1.1339   -2.0541 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8206   -0.2414   -1.1272 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3748    2.0047    0.8646 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7861    1.2278    2.3063 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0024   -1.8243    1.2954 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
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
  7 25  1  0
 25  2  1  0
 11  6  1  0
 24 14  1  0
 24 10  1  0
 22 16  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
  8 34  1  0
  9 35  1  0
 13 36  1  0
 13 37  1  0
 15 38  1  0
 17 39  1  0
 18 40  1  0
 20 41  1  0
 21 42  1  0
 24 43  1  0
M  END


  Mrv0541 05061307262D          

 25 29  0  0  0  0            999 V2000
    7.6127   -1.5969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5027   -2.6518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6080   -1.4216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3192   -3.2232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3925   -1.1660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1398   -3.3088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7724   -1.2197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5930   -1.3053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0507   -2.7803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3108   -0.9629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4371   -2.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2880   -1.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9831   -2.4698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0060   -1.7176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6242   -2.6410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8351   -2.5247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4675   -1.8019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1625   -2.3841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9291   -2.0587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8264   -1.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3473   -2.4842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4133   -0.9166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1313   -1.0485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5499   -2.9367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4447   -2.7266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  2  0  0  0  0
  6  4  2  0  0  0  0
  8  7  2  0  0  0  0
 11  3  1  0  0  0  0
 11  9  2  0  0  0  0
 12  7  1  0  0  0  0
 13  4  1  0  0  0  0
 14  5  1  0  0  0  0
 15  6  1  0  0  0  0
 15 12  2  0  0  0  0
 16  9  1  0  0  0  0
 16 14  2  0  0  0  0
 17 12  1  0  0  0  0
 17 13  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  8  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 11  1  0  0  0  0
 22 20  1  0  0  0  0
 23 10  1  0  0  0  0
 23 17  1  0  0  0  0
 24 16  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>
HMDB0033901

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1(C)OC2=C(C=C1)C1=C(C=C2)C2OC3=C(C=CC(O)=C3)C2(O)CO1

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

> <INCHI_KEY>
YIFYYPKWOQSCRI-UHFFFAOYSA-N

> <FORMULA>
C20H18O5

> <MOLECULAR_WEIGHT>
338.3539

> <EXACT_MASS>
338.115423686

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
35.626105401095415

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
17,17-dimethyl-3,12,18-trioxapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁴,¹⁹]henicosa-1(13),4(9),5,7,14(19),15,20-heptaene-6,10-diol

> <ALOGPS_LOGP>
3.24

> <JCHEM_LOGP>
2.9123376819999995

> <ALOGPS_LOGS>
-3.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.154507231413769

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.396141206226131

> <JCHEM_PKA_STRONGEST_BASIC>
-4.094360765812266

> <JCHEM_POLAR_SURFACE_AREA>
68.15

> <JCHEM_REFRACTIVITY>
92.07920000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.98e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
17,17-dimethyl-3,12,18-trioxapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁴,¹⁹]henicosa-1(13),4(9),5,7,14(19),15,20-heptaene-6,10-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0033901
     RDKit          3D
Glyceollin I
 43 47  0  0  0  0  0  0  0  0999 V2000
   -5.6410   -0.2985   -0.8656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6884    0.4859    0.0106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4869    1.4402    0.9077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8095    1.2744   -0.8859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4948    1.1690   -0.9029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8535    0.2191    0.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6203   -0.5503    0.8807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9842   -1.4319    1.7287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6128   -1.5723    1.7428 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1521   -0.8130    0.8875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4824    0.0648    0.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3226    0.8210   -0.8132 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4944    0.2967   -1.3548 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1351   -0.8095   -0.5823 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0455   -2.0385   -1.2357 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5502   -0.4236   -0.3437 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7027   -0.6122   -1.0902 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8826   -0.1159   -0.5714 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9421    0.5447    0.6379 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1552    1.0415    1.1461 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7635    0.7079    1.3463 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5590    0.2295    0.8693 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2503    0.2681    1.3914 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6155   -0.8976    0.8380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9869   -0.3853    0.8410 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5765   -0.4985   -0.3110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8456    0.2620   -1.8114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2207   -1.2777   -1.1725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4139    2.4894    0.4989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5477    1.1666    0.9566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0756    1.4181    1.9365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3354    1.9734   -1.5560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8830    1.7575   -1.5679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5904   -2.0259    2.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1189   -2.2826    2.4280 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2775   -0.1134   -2.3841 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1876    1.1644   -1.5301 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5676   -2.6807   -0.6835 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6811   -1.1339   -2.0541 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8206   -0.2414   -1.1272 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3748    2.0047    0.8646 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7861    1.2278    2.3063 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0024   -1.8243    1.2954 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
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
  7 25  1  0
 25  2  1  0
 11  6  1  0
 24 14  1  0
 24 10  1  0
 22 16  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
  8 34  1  0
  9 35  1  0
 13 36  1  0
 13 37  1  0
 15 38  1  0
 17 39  1  0
 18 40  1  0
 20 41  1  0
 21 42  1  0
 24 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      14.210  -2.981   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.005  -4.950   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.135  -2.654   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.063  -6.017   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.599  -2.177   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.594  -6.176   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.775  -2.277   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.307  -2.437   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.961  -5.190   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.180  -1.797   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.816  -4.160   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.871  -3.523   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.435  -4.610   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.745  -3.206   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.499  -4.930   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.426  -4.713   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.339  -3.364   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.903  -4.450   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      12.934  -3.843   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.276  -3.044   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -0.648  -4.637   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       4.505  -1.711   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       7.712  -1.957   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       4.760  -5.482   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      12.030  -5.090   0.000  0.00  0.00           O+0
CONECT    1   19                                                            
CONECT    2   19                                                            
CONECT    3    5   11                                                       
CONECT    4    6   13                                                       
CONECT    5    3   14                                                       
CONECT    6    4   15                                                       
CONECT    7    8   12                                                       
CONECT    8    7   19                                                       
CONECT    9   11   16                                                       
CONECT   10   20   23                                                       
CONECT   11    3    9   21                                                  
CONECT   12    7   15   17                                                  
CONECT   13    4   17   18                                                  
CONECT   14    5   16   20                                                  
CONECT   15    6   12   25                                                  
CONECT   16    9   14   24                                                  
CONECT   17   12   13   23                                                  
CONECT   18   13   20   24                                                  
CONECT   19    1    2    8   25                                             
CONECT   20   10   14   18   22                                             
CONECT   21   11                                                            
CONECT   22   20                                                            
CONECT   23   10   17                                                       
CONECT   24   16   18                                                       
CONECT   25   15   19                                                       
MASTER        0    0    0    0    0    0    0    0   25    0   58    0
END

COMPND    HMDB0033901
HETATM    1  C1  UNL     1      -5.641  -0.298  -0.866  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.688   0.486   0.011  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.487   1.440   0.908  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.809   1.274  -0.886  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.495   1.169  -0.903  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.854   0.219   0.015  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.620  -0.550   0.881  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.984  -1.432   1.729  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.613  -1.572   1.743  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.152  -0.813   0.887  1.00  0.00           C  
HETATM   11  C11 UNL     1      -0.482   0.065   0.043  1.00  0.00           C  
HETATM   12  O1  UNL     1       0.323   0.821  -0.813  1.00  0.00           O  
HETATM   13  C12 UNL     1       1.494   0.297  -1.355  1.00  0.00           C  
HETATM   14  C13 UNL     1       2.135  -0.809  -0.582  1.00  0.00           C  
HETATM   15  O2  UNL     1       2.046  -2.039  -1.236  1.00  0.00           O  
HETATM   16  C14 UNL     1       3.550  -0.424  -0.344  1.00  0.00           C  
HETATM   17  C15 UNL     1       4.703  -0.612  -1.090  1.00  0.00           C  
HETATM   18  C16 UNL     1       5.883  -0.116  -0.571  1.00  0.00           C  
HETATM   19  C17 UNL     1       5.942   0.545   0.638  1.00  0.00           C  
HETATM   20  O3  UNL     1       7.155   1.042   1.146  1.00  0.00           O  
HETATM   21  C18 UNL     1       4.763   0.708   1.346  1.00  0.00           C  
HETATM   22  C19 UNL     1       3.559   0.230   0.869  1.00  0.00           C  
HETATM   23  O4  UNL     1       2.250   0.268   1.391  1.00  0.00           O  
HETATM   24  C20 UNL     1       1.616  -0.898   0.838  1.00  0.00           C  
HETATM   25  O5  UNL     1      -3.987  -0.385   0.841  1.00  0.00           O  
HETATM   26  H1  UNL     1      -6.577  -0.498  -0.311  1.00  0.00           H  
HETATM   27  H2  UNL     1      -5.846   0.262  -1.811  1.00  0.00           H  
HETATM   28  H3  UNL     1      -5.221  -1.278  -1.173  1.00  0.00           H  
HETATM   29  H4  UNL     1      -5.414   2.489   0.499  1.00  0.00           H  
HETATM   30  H5  UNL     1      -6.548   1.167   0.957  1.00  0.00           H  
HETATM   31  H6  UNL     1      -5.076   1.418   1.937  1.00  0.00           H  
HETATM   32  H7  UNL     1      -4.335   1.973  -1.556  1.00  0.00           H  
HETATM   33  H8  UNL     1      -1.883   1.758  -1.568  1.00  0.00           H  
HETATM   34  H9  UNL     1      -2.590  -2.026   2.399  1.00  0.00           H  
HETATM   35  H10 UNL     1      -0.119  -2.283   2.428  1.00  0.00           H  
HETATM   36  H11 UNL     1       1.278  -0.113  -2.384  1.00  0.00           H  
HETATM   37  H12 UNL     1       2.188   1.164  -1.530  1.00  0.00           H  
HETATM   38  H13 UNL     1       2.568  -2.681  -0.684  1.00  0.00           H  
HETATM   39  H14 UNL     1       4.681  -1.134  -2.054  1.00  0.00           H  
HETATM   40  H15 UNL     1       6.821  -0.241  -1.127  1.00  0.00           H  
HETATM   41  H16 UNL     1       7.375   2.005   0.865  1.00  0.00           H  
HETATM   42  H17 UNL     1       4.786   1.228   2.306  1.00  0.00           H  
HETATM   43  H18 UNL     1       2.002  -1.824   1.295  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3    4   25
CONECT    3   29   30   31
CONECT    4    5    5   32
CONECT    5    6   33
CONECT    6    7    7   11
CONECT    7    8   25
CONECT    8    9    9   34
CONECT    9   10   35
CONECT   10   11   11   24
CONECT   11   12
CONECT   12   13
CONECT   13   14   36   37
CONECT   14   15   16   24
CONECT   15   38
CONECT   16   17   17   22
CONECT   17   18   39
CONECT   18   19   19   40
CONECT   19   20   21
CONECT   20   41
CONECT   21   22   22   42
CONECT   22   23
CONECT   23   24
CONECT   24   43
END

HMDB0033901
     RDKit          3D
Glyceollin I
 43 47  0  0  0  0  0  0  0  0999 V2000
   -5.6410   -0.2985   -0.8656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6884    0.4859    0.0106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4869    1.4402    0.9077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8095    1.2744   -0.8859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4948    1.1690   -0.9029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8535    0.2191    0.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6203   -0.5503    0.8807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9842   -1.4319    1.7287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6128   -1.5723    1.7428 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1521   -0.8130    0.8875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4824    0.0648    0.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3226    0.8210   -0.8132 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4944    0.2967   -1.3548 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1351   -0.8095   -0.5823 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0455   -2.0385   -1.2357 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5502   -0.4236   -0.3437 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7027   -0.6122   -1.0902 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8826   -0.1159   -0.5714 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9421    0.5447    0.6379 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1552    1.0415    1.1461 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7635    0.7079    1.3463 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5590    0.2295    0.8693 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2503    0.2681    1.3914 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6155   -0.8976    0.8380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9869   -0.3853    0.8410 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5765   -0.4985   -0.3110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8456    0.2620   -1.8114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2207   -1.2777   -1.1725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4139    2.4894    0.4989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5477    1.1666    0.9566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0756    1.4181    1.9365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3354    1.9734   -1.5560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8830    1.7575   -1.5679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5904   -2.0259    2.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1189   -2.2826    2.4280 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2775   -0.1134   -2.3841 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1876    1.1644   -1.5301 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5676   -2.6807   -0.6835 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6811   -1.1339   -2.0541 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8206   -0.2414   -1.1272 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3748    2.0047    0.8646 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7861    1.2278    2.3063 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0024   -1.8243    1.2954 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
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
  7 25  1  0
 25  2  1  0
 11  6  1  0
 24 14  1  0
 24 10  1  0
 22 16  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
  8 34  1  0
  9 35  1  0
 13 36  1  0
 13 37  1  0
 15 38  1  0
 17 39  1  0
 18 40  1  0
 20 41  1  0
 21 42  1  0
 24 43  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(-)-Glyceollin I	ChEBI
Glyceollin	Kegg
rac-Glyceollin I	ChEMBL, HMDB
(-) - Glyceollin I	HMDB
2,2-Dimethyl-2H,6H-benzofuro[3,2-c]pyrano[2,3-H][1]benzopyran-6a,9(11ah)-diol, 9ci	HMDB
Glyceollin I	MeSH

Chemical Formula

C₂₀H₁₈O₅

Average Molecular Weight

338.3539

Monoisotopic Molecular Weight

338.115423686

IUPAC Name

17,17-dimethyl-3,12,18-trioxapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁴,¹⁹]henicosa-1(13),4(9),5,7,14(19),15,20-heptaene-6,10-diol

Traditional Name

17,17-dimethyl-3,12,18-trioxapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁴,¹⁹]henicosa-1(13),4(9),5,7,14(19),15,20-heptaene-6,10-diol

CAS Registry Number

57103-57-8

SMILES

CC1(C)OC2=C(C=C1)C1=C(C=C2)C2OC3=C(C=CC(O)=C3)C2(O)CO1

InChI Identifier

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

InChI Key

YIFYYPKWOQSCRI-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

organic heteropentacyclic compound (CHEBI:16470 )
pterocarpans (C01701 )
Pterocarpanes (C01701 )
Pterocarpans (LMPK12070123 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0033901)

Membrane (HMDB: HMDB0033901)
Cell membrane (HMDB: HMDB0033901)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0033901)

Source

Exogenous

Food

Food (HMDB: HMDB0033901)

Soy

Soy bean (FooDB: FOOD00085)

Pulse

Pulses (FooDB: FOOD00867)

Not Available

Nutrient (HMDB: HMDB0033901)

Industrial application

Manufacturing industry

Material processing agent

Coloring agent

Fluorescent agent

fungicide (HMDB: HMDB0033901)

Agriculture

Pesticide

Insecticide

nematicide (HMDB: HMDB0033901)
pesticide (HMDB: HMDB0033901)

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	0.06 g/L	ALOGPS
logP	3.24	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	35.63 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]+	177.733	31661259
DarkChem	[M-H]-	178.521	31661259
DeepCCS	[M+H]+	183.633	30932474
DeepCCS	[M-H]-	181.209	30932474
DeepCCS	[M-2H]-	215.657	30932474
DeepCCS	[M+Na]+	190.795	30932474
AllCCS	[M+H]+	182.2	32859911
AllCCS	[M+H-H2O]+	178.9	32859911
AllCCS	[M+NH4]+	185.3	32859911
AllCCS	[M+Na]+	186.2	32859911
AllCCS	[M-H]-	186.6	32859911
AllCCS	[M+Na-2H]-	186.1	32859911
AllCCS	[M+HCOO]-	185.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Glyceollin I	CC1(C)OC2=C(C=C1)C1=C(C=C2)C2OC3=C(C=CC(O)=C3)C2(O)CO1	4085.0	Standard polar	33892256
Glyceollin I	CC1(C)OC2=C(C=C1)C1=C(C=C2)C2OC3=C(C=CC(O)=C3)C2(O)CO1	2793.5	Standard non polar	33892256
Glyceollin I	CC1(C)OC2=C(C=C1)C1=C(C=C2)C2OC3=C(C=CC(O)=C3)C2(O)CO1	3053.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Glyceollin I,1TMS,isomer #1	CC1(C)C=CC2=C(C=CC3=C2OCC2(O)C4=CC=C(O[Si](C)(C)C)C=C4OC32)O1	2887.0	Semi standard non polar	33892256
Glyceollin I,1TMS,isomer #2	CC1(C)C=CC2=C(C=CC3=C2OCC2(O[Si](C)(C)C)C4=CC=C(O)C=C4OC32)O1	2831.5	Semi standard non polar	33892256
Glyceollin I,2TMS,isomer #1	CC1(C)C=CC2=C(C=CC3=C2OCC2(O[Si](C)(C)C)C4=CC=C(O[Si](C)(C)C)C=C4OC32)O1	2868.1	Semi standard non polar	33892256
Glyceollin I,1TBDMS,isomer #1	CC1(C)C=CC2=C(C=CC3=C2OCC2(O)C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4OC32)O1	3147.7	Semi standard non polar	33892256
Glyceollin I,1TBDMS,isomer #2	CC1(C)C=CC2=C(C=CC3=C2OCC2(O[Si](C)(C)C(C)(C)C)C4=CC=C(O)C=C4OC32)O1	3089.1	Semi standard non polar	33892256
Glyceollin I,2TBDMS,isomer #1	CC1(C)C=CC2=C(C=CC3=C2OCC2(O[Si](C)(C)C(C)(C)C)C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4OC32)O1	3356.5	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Glyceollin I GC-MS (Non-derivatized) - 70eV, Positive	splash10-00dr-1729000000-509c3c88ec1754df6c4a	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glyceollin I GC-MS (2 TMS) - 70eV, Positive	splash10-00xr-9504700000-aaaddd9634462f5876d2	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glyceollin I 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 I 10V, Positive-QTOF	splash10-000i-1009000000-7da7b6353a3bf7f2ada4	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glyceollin I 20V, Positive-QTOF	splash10-000i-2049000000-855330d2cec507834ce0	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glyceollin I 40V, Positive-QTOF	splash10-00kg-9110000000-8a0d1442e4b4f3322f0f	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glyceollin I 10V, Positive-QTOF	splash10-000i-1009000000-7da7b6353a3bf7f2ada4	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glyceollin I 20V, Positive-QTOF	splash10-000i-2049000000-855330d2cec507834ce0	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glyceollin I 40V, Positive-QTOF	splash10-00kg-9110000000-8a0d1442e4b4f3322f0f	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glyceollin I 10V, Negative-QTOF	splash10-000i-0009000000-37c5e7045763865109d4	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glyceollin I 20V, Negative-QTOF	splash10-000i-0019000000-4f535f09f63f7d0c1030	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glyceollin I 40V, Negative-QTOF	splash10-0udi-1091000000-7a0481b012fd7d6d95ca	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glyceollin I 10V, Negative-QTOF	splash10-000i-0009000000-37c5e7045763865109d4	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glyceollin I 20V, Negative-QTOF	splash10-000i-0019000000-4f535f09f63f7d0c1030	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glyceollin I 40V, Negative-QTOF	splash10-0udi-1091000000-7a0481b012fd7d6d95ca	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glyceollin I 10V, Negative-QTOF	splash10-000i-0009000000-fba49930c01349472a4d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glyceollin I 20V, Negative-QTOF	splash10-000j-0079000000-6471d5b92e9794bce952	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glyceollin I 40V, Negative-QTOF	splash10-0007-5093000000-9b8151ac497c3e7f0168	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glyceollin I 10V, Positive-QTOF	splash10-000i-0009000000-2b8ef97f349df851f3ad	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glyceollin I 20V, Positive-QTOF	splash10-000i-0019000000-9abe671c9118c63fb694	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glyceollin I 40V, Positive-QTOF	splash10-000i-0479000000-87f665e2b92e3c4fe631	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

Not Available

KNApSAcK ID

C00002530

Chemspider ID

142931

KEGG Compound ID

C01701

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Glyceollin I

METLIN ID

Not Available

PubChem Compound

162807

PDB ID

Not Available

ChEBI ID

16470

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 I (HMDB0033901)

MOL for HMDB0033901 (Glyceollin I)

3D MOL for HMDB0033901 (Glyceollin I)

3D SDF for HMDB0033901 (Glyceollin I)

3D-SDF for HMDB0033901 (Glyceollin I)

PDB for HMDB0033901 (Glyceollin I)

3D PDB for HMDB0033901 (Glyceollin I)

SMILES for HMDB0033901 (Glyceollin I)

INCHI for HMDB0033901 (Glyceollin I)

Structure for HMDB0033901 (Glyceollin I)

3D Structure for HMDB0033901 (Glyceollin I)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra