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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 18:48:02 UTC

Update Date

2022-03-07 02:53:57 UTC

HMDB ID

HMDB0034026

Secondary Accession Numbers

HMDB34026

Metabolite Identification

Common Name

Glyceollidin I

Description

Glyceollidin 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, glyceollidin I is considered to be a flavonoid. Glyceollidin I has been detected, but not quantified in, pulses and soy beans (Glycine max). This could make glyceollidin I a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Glyceollidin I.

Structure

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


  Mrv0541 05061307302D          

 25 28  0  0  0  0            999 V2000
    6.3346    0.9744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6109    0.3318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4163   -0.4522    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
    5.5926   -0.4994    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
    1.2608   -1.1491    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
    1.1823   -2.7972    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
    6.7873    0.2846    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
    5.2216   -1.2363    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
    1.9156   -2.4191    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
    3.2033   -2.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7507   -1.3777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2450   -2.7293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4979   -1.8789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2284   -0.7391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9453   -0.5937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6872   -2.7111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  0  0  0  0
  7  4  2  0  0  0  0
  8  6  2  0  0  0  0
 11  1  1  0  0  0  0
 11  2  1  0  0  0  0
 11  3  2  0  0  0  0
 12  4  1  0  0  0  0
 12  9  2  0  0  0  0
 13  5  1  0  0  0  0
 14  6  1  0  0  0  0
 15  7  1  0  0  0  0
 16  8  1  0  0  0  0
 16 13  2  0  0  0  0
 17  9  1  0  0  0  0
 17 15  2  0  0  0  0
 18 13  1  0  0  0  0
 18 14  2  0  0  0  0
 19 14  1  0  0  0  0
 20 10  1  0  0  0  0
 20 15  1  0  0  0  0
 20 19  1  0  0  0  0
 21 12  1  0  0  0  0
 22 16  1  0  0  0  0
 23 20  1  0  0  0  0
 24 10  1  0  0  0  0
 24 18  1  0  0  0  0
 25 17  1  0  0  0  0
 25 19  1  0  0  0  0
M  END

HMDB0034026
     RDKit          3D
Glyceollidin I
 45 48  0  0  0  0  0  0  0  0999 V2000
   -5.4671    0.8869   -0.6752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3476    0.6440    0.2923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8193    1.7941    1.0614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8720   -0.5671    0.4400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7654   -0.8784    1.3779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6653   -1.5124    0.5690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7474   -2.8289    0.1729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8199   -3.6320    0.5088 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7514   -3.4109   -0.5827 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3224   -2.6140   -0.9179 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4225   -1.2997   -0.5317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5746   -0.7204    0.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4908    0.6235    0.6294 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7518    1.3443    0.5957 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8367    0.3555    0.4273 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8527   -0.6172    1.4314 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1739    0.8484    0.1373 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9129    1.9221    0.5520 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2054    2.1054    0.0670 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7872    1.2346   -0.8324 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0917    1.4407   -1.3068 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0306    0.1564   -1.2421 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7360   -0.0345   -0.7614 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7924   -1.0524   -1.0394 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5539   -0.4255   -0.8727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0861   -0.0444   -0.6688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1025    1.0202   -1.7003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0537    1.7718   -0.3664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4684    2.6956    0.9082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7935    2.0760    0.7782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8006    1.4965    2.1327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2991   -1.3719   -0.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0791   -1.5473    2.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4055    0.0695    1.8017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5612   -3.2525    1.0708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8113   -4.4595   -0.9018 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1080   -3.0886   -1.5192 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8049    1.8939    1.5577 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7369    2.0126   -0.2852 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2659   -0.3750    2.1935 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5111    2.6501    1.2636 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7946    2.9538    0.3919 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2771    1.9859   -2.1410 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4922   -0.5326   -1.9541 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3211    0.2834   -1.6951 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 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  6  1  0
 25 15  1  0
 25 11  1  0
 23 17  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
  8 35  1  0
  9 36  1  0
 10 37  1  0
 14 38  1  0
 14 39  1  0
 16 40  1  0
 18 41  1  0
 19 42  1  0
 21 43  1  0
 22 44  1  0
 25 45  1  0
M  END


  Mrv0541 05061307302D          

 25 28  0  0  0  0            999 V2000
    6.3346    0.9744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6109    0.3318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4163   -0.4522    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
    5.5926   -0.4994    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
    1.2608   -1.1491    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
    1.1823   -2.7972    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
    6.7873    0.2846    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
    5.2216   -1.2363    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
    1.9156   -2.4191    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
    3.2033   -2.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7507   -1.3777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2450   -2.7293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4979   -1.8789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2284   -0.7391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9453   -0.5937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6872   -2.7111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  0  0  0  0
  7  4  2  0  0  0  0
  8  6  2  0  0  0  0
 11  1  1  0  0  0  0
 11  2  1  0  0  0  0
 11  3  2  0  0  0  0
 12  4  1  0  0  0  0
 12  9  2  0  0  0  0
 13  5  1  0  0  0  0
 14  6  1  0  0  0  0
 15  7  1  0  0  0  0
 16  8  1  0  0  0  0
 16 13  2  0  0  0  0
 17  9  1  0  0  0  0
 17 15  2  0  0  0  0
 18 13  1  0  0  0  0
 18 14  2  0  0  0  0
 19 14  1  0  0  0  0
 20 10  1  0  0  0  0
 20 15  1  0  0  0  0
 20 19  1  0  0  0  0
 21 12  1  0  0  0  0
 22 16  1  0  0  0  0
 23 20  1  0  0  0  0
 24 10  1  0  0  0  0
 24 18  1  0  0  0  0
 25 17  1  0  0  0  0
 25 19  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034026

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)=CCC1=C(O)C=CC2=C1OCC1(O)C2OC2=C1C=CC(O)=C2

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

> <INCHI_KEY>
NLHMQOCIFRDSNU-UHFFFAOYSA-N

> <FORMULA>
C20H20O5

> <MOLECULAR_WEIGHT>
340.3698

> <EXACT_MASS>
340.13107375

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
36.1491760296235

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-(3-methylbut-2-en-1-yl)-8,17-dioxatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadeca-2(7),3,5,11(16),12,14-hexaene-5,10,14-triol

> <ALOGPS_LOGP>
2.80

> <JCHEM_LOGP>
3.4367159576666664

> <ALOGPS_LOGS>
-3.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.616665360439336

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.99685647918613

> <JCHEM_PKA_STRONGEST_BASIC>
-4.0938911896438315

> <JCHEM_POLAR_SURFACE_AREA>
79.15

> <JCHEM_REFRACTIVITY>
93.9095

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.51e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-(3-methylbut-2-en-1-yl)-8,17-dioxatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadeca-2(7),3,5,11(16),12,14-hexaene-5,10,14-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0034026
     RDKit          3D
Glyceollidin I
 45 48  0  0  0  0  0  0  0  0999 V2000
   -5.4671    0.8869   -0.6752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3476    0.6440    0.2923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8193    1.7941    1.0614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8720   -0.5671    0.4400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7654   -0.8784    1.3779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6653   -1.5124    0.5690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7474   -2.8289    0.1729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8199   -3.6320    0.5088 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7514   -3.4109   -0.5827 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3224   -2.6140   -0.9179 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4225   -1.2997   -0.5317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5746   -0.7204    0.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4908    0.6235    0.6294 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7518    1.3443    0.5957 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8367    0.3555    0.4273 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8527   -0.6172    1.4314 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1739    0.8484    0.1373 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9129    1.9221    0.5520 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2054    2.1054    0.0670 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7872    1.2346   -0.8324 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0917    1.4407   -1.3068 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0306    0.1564   -1.2421 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7360   -0.0345   -0.7614 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7924   -1.0524   -1.0394 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5539   -0.4255   -0.8727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0861   -0.0444   -0.6688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1025    1.0202   -1.7003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0537    1.7718   -0.3664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4684    2.6956    0.9082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7935    2.0760    0.7782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8006    1.4965    2.1327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2991   -1.3719   -0.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0791   -1.5473    2.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4055    0.0695    1.8017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5612   -3.2525    1.0708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8113   -4.4595   -0.9018 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1080   -3.0886   -1.5192 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8049    1.8939    1.5577 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7369    2.0126   -0.2852 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2659   -0.3750    2.1935 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5111    2.6501    1.2636 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7946    2.9538    0.3919 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2771    1.9859   -2.1410 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4922   -0.5326   -1.9541 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3211    0.2834   -1.6951 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 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  6  1  0
 25 15  1  0
 25 11  1  0
 23 17  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
  8 35  1  0
  9 36  1  0
 10 37  1  0
 14 38  1  0
 14 39  1  0
 16 40  1  0
 18 41  1  0
 19 42  1  0
 21 43  1  0
 22 44  1  0
 25 45  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      11.825   1.819   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.207   0.619   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.977  -0.844   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.985  -2.851   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.440  -0.932   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.362  -5.059   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       9.899  -4.971   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       5.827  -1.196   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.670   0.531   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.911  -4.389   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.747  -2.308   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.517  -3.771   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.649  -2.978   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.592  -3.595   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.576  -4.516   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       5.979  -3.859   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.135  -2.572   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -0.457  -5.095   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      12.129  -3.507   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       4.160  -1.380   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       7.365  -1.108   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       5.016  -5.061   0.000  0.00  0.00           O+0
CONECT    1   11                                                            
CONECT    2   11                                                            
CONECT    3    5   11                                                       
CONECT    4    7   12                                                       
CONECT    5    3   13                                                       
CONECT    6    8   14                                                       
CONECT    7    4   15                                                       
CONECT    8    6   16                                                       
CONECT    9   12   17                                                       
CONECT   10   20   24                                                       
CONECT   11    1    2    3                                                  
CONECT   12    4    9   21                                                  
CONECT   13    5   16   18                                                  
CONECT   14    6   18   19                                                  
CONECT   15    7   17   20                                                  
CONECT   16    8   13   22                                                  
CONECT   17    9   15   25                                                  
CONECT   18   13   14   24                                                  
CONECT   19   14   20   25                                                  
CONECT   20   10   15   19   23                                             
CONECT   21   12                                                            
CONECT   22   16                                                            
CONECT   23   20                                                            
CONECT   24   10   18                                                       
CONECT   25   17   19                                                       
MASTER        0    0    0    0    0    0    0    0   25    0   56    0
END

COMPND    HMDB0034026
HETATM    1  C1  UNL     1      -5.467   0.887  -0.675  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.348   0.644   0.292  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.819   1.794   1.061  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.872  -0.567   0.440  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.765  -0.878   1.378  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.665  -1.512   0.569  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.747  -2.829   0.173  1.00  0.00           C  
HETATM    8  O1  UNL     1      -2.820  -3.632   0.509  1.00  0.00           O  
HETATM    9  C8  UNL     1      -0.751  -3.411  -0.583  1.00  0.00           C  
HETATM   10  C9  UNL     1       0.322  -2.614  -0.918  1.00  0.00           C  
HETATM   11  C10 UNL     1       0.422  -1.300  -0.532  1.00  0.00           C  
HETATM   12  C11 UNL     1      -0.575  -0.720   0.223  1.00  0.00           C  
HETATM   13  O2  UNL     1      -0.491   0.624   0.629  1.00  0.00           O  
HETATM   14  C12 UNL     1       0.752   1.344   0.596  1.00  0.00           C  
HETATM   15  C13 UNL     1       1.837   0.355   0.427  1.00  0.00           C  
HETATM   16  O3  UNL     1       1.853  -0.617   1.431  1.00  0.00           O  
HETATM   17  C14 UNL     1       3.174   0.848   0.137  1.00  0.00           C  
HETATM   18  C15 UNL     1       3.913   1.922   0.552  1.00  0.00           C  
HETATM   19  C16 UNL     1       5.205   2.105   0.067  1.00  0.00           C  
HETATM   20  C17 UNL     1       5.787   1.235  -0.832  1.00  0.00           C  
HETATM   21  O4  UNL     1       7.092   1.441  -1.307  1.00  0.00           O  
HETATM   22  C18 UNL     1       5.031   0.156  -1.242  1.00  0.00           C  
HETATM   23  C19 UNL     1       3.736  -0.034  -0.761  1.00  0.00           C  
HETATM   24  O5  UNL     1       2.792  -1.052  -1.039  1.00  0.00           O  
HETATM   25  C20 UNL     1       1.554  -0.425  -0.873  1.00  0.00           C  
HETATM   26  H1  UNL     1      -6.086  -0.044  -0.669  1.00  0.00           H  
HETATM   27  H2  UNL     1      -5.103   1.020  -1.700  1.00  0.00           H  
HETATM   28  H3  UNL     1      -6.054   1.772  -0.366  1.00  0.00           H  
HETATM   29  H4  UNL     1      -4.468   2.696   0.908  1.00  0.00           H  
HETATM   30  H5  UNL     1      -2.794   2.076   0.778  1.00  0.00           H  
HETATM   31  H6  UNL     1      -3.801   1.496   2.133  1.00  0.00           H  
HETATM   32  H7  UNL     1      -4.299  -1.372  -0.145  1.00  0.00           H  
HETATM   33  H8  UNL     1      -3.079  -1.547   2.200  1.00  0.00           H  
HETATM   34  H9  UNL     1      -2.406   0.070   1.802  1.00  0.00           H  
HETATM   35  H10 UNL     1      -3.561  -3.253   1.071  1.00  0.00           H  
HETATM   36  H11 UNL     1      -0.811  -4.460  -0.902  1.00  0.00           H  
HETATM   37  H12 UNL     1       1.108  -3.089  -1.519  1.00  0.00           H  
HETATM   38  H13 UNL     1       0.805   1.894   1.558  1.00  0.00           H  
HETATM   39  H14 UNL     1       0.737   2.013  -0.285  1.00  0.00           H  
HETATM   40  H15 UNL     1       1.266  -0.375   2.194  1.00  0.00           H  
HETATM   41  H16 UNL     1       3.511   2.650   1.264  1.00  0.00           H  
HETATM   42  H17 UNL     1       5.795   2.954   0.392  1.00  0.00           H  
HETATM   43  H18 UNL     1       7.277   1.986  -2.141  1.00  0.00           H  
HETATM   44  H19 UNL     1       5.492  -0.533  -1.954  1.00  0.00           H  
HETATM   45  H20 UNL     1       1.321   0.283  -1.695  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3    4    4
CONECT    3   29   30   31
CONECT    4    5   32
CONECT    5    6   33   34
CONECT    6    7    7   12
CONECT    7    8    9
CONECT    8   35
CONECT    9   10   10   36
CONECT   10   11   37
CONECT   11   12   12   25
CONECT   12   13
CONECT   13   14
CONECT   14   15   38   39
CONECT   15   16   17   25
CONECT   16   40
CONECT   17   18   18   23
CONECT   18   19   41
CONECT   19   20   20   42
CONECT   20   21   22
CONECT   21   43
CONECT   22   23   23   44
CONECT   23   24
CONECT   24   25
CONECT   25   45
END

HMDB0034026
     RDKit          3D
Glyceollidin I
 45 48  0  0  0  0  0  0  0  0999 V2000
   -5.4671    0.8869   -0.6752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3476    0.6440    0.2923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8193    1.7941    1.0614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8720   -0.5671    0.4400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7654   -0.8784    1.3779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6653   -1.5124    0.5690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7474   -2.8289    0.1729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8199   -3.6320    0.5088 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7514   -3.4109   -0.5827 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3224   -2.6140   -0.9179 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4225   -1.2997   -0.5317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5746   -0.7204    0.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4908    0.6235    0.6294 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7518    1.3443    0.5957 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8367    0.3555    0.4273 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8527   -0.6172    1.4314 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1739    0.8484    0.1373 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9129    1.9221    0.5520 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2054    2.1054    0.0670 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7872    1.2346   -0.8324 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0917    1.4407   -1.3068 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0306    0.1564   -1.2421 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7360   -0.0345   -0.7614 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7924   -1.0524   -1.0394 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5539   -0.4255   -0.8727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0861   -0.0444   -0.6688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1025    1.0202   -1.7003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0537    1.7718   -0.3664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4684    2.6956    0.9082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7935    2.0760    0.7782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8006    1.4965    2.1327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2991   -1.3719   -0.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0791   -1.5473    2.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4055    0.0695    1.8017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5612   -3.2525    1.0708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8113   -4.4595   -0.9018 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1080   -3.0886   -1.5192 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8049    1.8939    1.5577 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7369    2.0126   -0.2852 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2659   -0.3750    2.1935 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5111    2.6501    1.2636 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7946    2.9538    0.3919 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2771    1.9859   -2.1410 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4922   -0.5326   -1.9541 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3211    0.2834   -1.6951 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 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  6  1  0
 25 15  1  0
 25 11  1  0
 23 17  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
  8 35  1  0
  9 36  1  0
 10 37  1  0
 14 38  1  0
 14 39  1  0
 16 40  1  0
 18 41  1  0
 19 42  1  0
 21 43  1  0
 22 44  1  0
 25 45  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₀H₂₀O₅

Average Molecular Weight

340.3698

Monoisotopic Molecular Weight

340.13107375

IUPAC Name

6-(3-methylbut-2-en-1-yl)-8,17-dioxatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadeca-2(7),3,5,11(16),12,14-hexaene-5,10,14-triol

Traditional Name

6-(3-methylbut-2-en-1-yl)-8,17-dioxatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadeca-2(7),3,5,11(16),12,14-hexaene-5,10,14-triol

CAS Registry Number

77979-21-6

SMILES

CC(C)=CCC1=C(O)C=CC2=C1OCC1(O)C2OC2=C1C=CC(O)=C2

InChI Identifier

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

InChI Key

NLHMQOCIFRDSNU-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Isoflavonoids

Sub Class

Furanoisoflavonoids

Direct Parent

Pterocarpans

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Pterocarpans (LMPK12070116 )
a small molecule (CPD-4403 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0034026)
Cell membrane (HMDB: HMDB0034026)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0034026)

Source

Exogenous

Exogenous (HMDB: HMDB0034026)

Food

Food (HMDB: HMDB0034026)

Soy

Soy bean (FooDB: FOOD00085)

Pulse

Pulses (FooDB: FOOD00867)

Not Available

Nutrient (HMDB: HMDB0034026)

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	0.055 g/L	ALOGPS
logP	2.8	ALOGPS
logP	3.44	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	9	ChemAxon
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	79.15 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	93.91 m³·mol⁻¹	ChemAxon
Polarizability	36.15 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]+	181.133	31661259
DarkChem	[M-H]-	176.674	31661259
DeepCCS	[M+H]+	178.015	30932474
DeepCCS	[M-H]-	175.657	30932474
DeepCCS	[M-2H]-	209.386	30932474
DeepCCS	[M+Na]+	184.614	30932474
AllCCS	[M+H]+	182.9	32859911
AllCCS	[M+H-H2O]+	179.6	32859911
AllCCS	[M+NH4]+	185.9	32859911
AllCCS	[M+Na]+	186.7	32859911
AllCCS	[M-H]-	185.8	32859911
AllCCS	[M+Na-2H]-	185.3	32859911
AllCCS	[M+HCOO]-	185.0	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	7.43 minutes	32390414
Predicted by Siyang on May 30, 2022	12.4673 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.53 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2297.3 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	235.4 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	173.0 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	157.0 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	127.8 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	595.3 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	548.1 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	70.0 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1097.3 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	522.2 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1262.8 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	402.1 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	386.3 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	244.9 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	208.2 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	8.8 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Glyceollidin I	CC(C)=CCC1=C(O)C=CC2=C1OCC1(O)C2OC2=C1C=CC(O)=C2	4394.0	Standard polar	33892256
Glyceollidin I	CC(C)=CCC1=C(O)C=CC2=C1OCC1(O)C2OC2=C1C=CC(O)=C2	2882.0	Standard non polar	33892256
Glyceollidin I	CC(C)=CCC1=C(O)C=CC2=C1OCC1(O)C2OC2=C1C=CC(O)=C2	3195.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Glyceollidin I,1TMS,isomer #1	CC(C)=CCC1=C(O[Si](C)(C)C)C=CC2=C1OCC1(O)C3=CC=C(O)C=C3OC21	2938.0	Semi standard non polar	33892256
Glyceollidin I,1TMS,isomer #2	CC(C)=CCC1=C(O)C=CC2=C1OCC1(O[Si](C)(C)C)C3=CC=C(O)C=C3OC21	2904.4	Semi standard non polar	33892256
Glyceollidin I,1TMS,isomer #3	CC(C)=CCC1=C(O)C=CC2=C1OCC1(O)C3=CC=C(O[Si](C)(C)C)C=C3OC21	2961.5	Semi standard non polar	33892256
Glyceollidin I,2TMS,isomer #1	CC(C)=CCC1=C(O[Si](C)(C)C)C=CC2=C1OCC1(O[Si](C)(C)C)C3=CC=C(O)C=C3OC21	2887.6	Semi standard non polar	33892256
Glyceollidin I,2TMS,isomer #2	CC(C)=CCC1=C(O[Si](C)(C)C)C=CC2=C1OCC1(O)C3=CC=C(O[Si](C)(C)C)C=C3OC21	2972.7	Semi standard non polar	33892256
Glyceollidin I,2TMS,isomer #3	CC(C)=CCC1=C(O)C=CC2=C1OCC1(O[Si](C)(C)C)C3=CC=C(O[Si](C)(C)C)C=C3OC21	2906.8	Semi standard non polar	33892256
Glyceollidin I,3TMS,isomer #1	CC(C)=CCC1=C(O[Si](C)(C)C)C=CC2=C1OCC1(O[Si](C)(C)C)C3=CC=C(O[Si](C)(C)C)C=C3OC21	2935.2	Semi standard non polar	33892256
Glyceollidin I,1TBDMS,isomer #1	CC(C)=CCC1=C(O[Si](C)(C)C(C)(C)C)C=CC2=C1OCC1(O)C3=CC=C(O)C=C3OC21	3153.2	Semi standard non polar	33892256
Glyceollidin I,1TBDMS,isomer #2	CC(C)=CCC1=C(O)C=CC2=C1OCC1(O[Si](C)(C)C(C)(C)C)C3=CC=C(O)C=C3OC21	3157.6	Semi standard non polar	33892256
Glyceollidin I,1TBDMS,isomer #3	CC(C)=CCC1=C(O)C=CC2=C1OCC1(O)C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3OC21	3176.3	Semi standard non polar	33892256
Glyceollidin I,2TBDMS,isomer #1	CC(C)=CCC1=C(O[Si](C)(C)C(C)(C)C)C=CC2=C1OCC1(O[Si](C)(C)C(C)(C)C)C3=CC=C(O)C=C3OC21	3348.6	Semi standard non polar	33892256
Glyceollidin I,2TBDMS,isomer #2	CC(C)=CCC1=C(O[Si](C)(C)C(C)(C)C)C=CC2=C1OCC1(O)C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3OC21	3397.1	Semi standard non polar	33892256
Glyceollidin I,2TBDMS,isomer #3	CC(C)=CCC1=C(O)C=CC2=C1OCC1(O[Si](C)(C)C(C)(C)C)C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3OC21	3374.2	Semi standard non polar	33892256
Glyceollidin I,3TBDMS,isomer #1	CC(C)=CCC1=C(O[Si](C)(C)C(C)(C)C)C=CC2=C1OCC1(O[Si](C)(C)C(C)(C)C)C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3OC21	3575.0	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Glyceollidin I GC-MS (Non-derivatized) - 70eV, Positive	splash10-0096-5839000000-858d6245a651ec174c6d	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glyceollidin I GC-MS (3 TMS) - 70eV, Positive	splash10-0006-3010390000-1195b109f7343397fed5	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glyceollidin 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 - Glyceollidin I 10V, Positive-QTOF	splash10-0006-2329000000-eafdbada92f1c59cfbb8	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glyceollidin I 20V, Positive-QTOF	splash10-07bu-6789000000-923dae28aadb6ce11798	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glyceollidin I 40V, Positive-QTOF	splash10-00ke-9300000000-9ae9a7af70832cab4fb3	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glyceollidin I 10V, Negative-QTOF	splash10-000i-0009000000-8d8d16c9bdc7898a4311	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glyceollidin I 20V, Negative-QTOF	splash10-000i-0229000000-bdf81e8c85444048ffc4	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glyceollidin I 40V, Negative-QTOF	splash10-052p-3921000000-34e5cdedb144c673dde3	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glyceollidin I 10V, Negative-QTOF	splash10-000i-0009000000-fd63e399cebf431bd289	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glyceollidin I 20V, Negative-QTOF	splash10-000i-0109000000-4df7a126b32562d14179	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glyceollidin I 40V, Negative-QTOF	splash10-052f-6964000000-76cea0f0dffb086a6045	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glyceollidin I 10V, Positive-QTOF	splash10-0006-0039000000-33472be30a9a3301cfa3	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glyceollidin I 20V, Positive-QTOF	splash10-000i-0090000000-3b8954e746a946c58bac	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glyceollidin I 40V, Positive-QTOF	splash10-00kk-2910000000-b13698404b1005f22ca6	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

FDB012264

KNApSAcK ID

C00009689

Chemspider ID

24843043

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44257483

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for Glyceollidin I (HMDB0034026)

MOL for HMDB0034026 (Glyceollidin I)

3D MOL for HMDB0034026 (Glyceollidin I)

3D SDF for HMDB0034026 (Glyceollidin I)

3D-SDF for HMDB0034026 (Glyceollidin I)

PDB for HMDB0034026 (Glyceollidin I)

3D PDB for HMDB0034026 (Glyceollidin I)

SMILES for HMDB0034026 (Glyceollidin I)

INCHI for HMDB0034026 (Glyceollidin I)

Structure for HMDB0034026 (Glyceollidin I)

3D Structure for HMDB0034026 (Glyceollidin I)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra