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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 20:24:23 UTC

Update Date

2022-03-07 02:54:30 UTC

HMDB ID

HMDB0035427

Secondary Accession Numbers

HMDB35427

Metabolite Identification

Common Name

Glicoisoflavanone

Description

Glicoisoflavanone belongs to the class of organic compounds known as 3'-prenylated flavanones. These are flavanones that features a C5-isoprenoid substituent at the 3'-position. Glicoisoflavanone has been detected, but not quantified in, herbs and spices. This could make glicoisoflavanone a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Glicoisoflavanone.

Structure

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


  Mrv0541 05061308262D          

 28 30  0  0  0  0            999 V2000
    7.1447   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
 12  1  1  0  0  0  0
 12  2  1  0  0  0  0
 12  5  2  0  0  0  0
 13  6  1  0  0  0  0
 13  9  2  0  0  0  0
 14  8  1  0  0  0  0
 15  7  1  0  0  0  0
 16 10  1  0  0  0  0
 16 14  1  0  0  0  0
 17 11  2  0  0  0  0
 18 11  1  0  0  0  0
 18 15  2  0  0  0  0
 19  9  1  0  0  0  0
 19 14  2  0  0  0  0
 20 10  1  0  0  0  0
 21 17  1  0  0  0  0
 21 20  1  0  0  0  0
 22 15  1  0  0  0  0
 22 21  2  0  0  0  0
 23 13  1  0  0  0  0
 24 16  2  0  0  0  0
 25 17  1  0  0  0  0
 26  3  1  0  0  0  0
 26 18  1  0  0  0  0
 27  4  1  0  0  0  0
 27 22  1  0  0  0  0
 28 19  1  0  0  0  0
 28 20  1  0  0  0  0
M  END

HMDB0035427
     RDKit          3D
Glicoisoflavanone
 52 54  0  0  0  0  0  0  0  0999 V2000
   -4.5847   -3.1144   -0.6040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3798   -2.7252   -0.5624 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1580   -2.3602   -0.5192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0931   -3.2702   -0.4375 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1986   -2.8430   -0.4106 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1943   -3.7971   -0.3343 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5051   -1.4643   -0.4654 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9476   -1.1870   -0.4600 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3414   -0.6677   -1.8862 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8491   -0.7701   -1.8302 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5588   -1.5027   -2.4869 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4457    0.1614   -0.8402 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6885    0.6926   -1.0143 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1469    1.5715   -0.0278 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3594    1.8846    1.0756 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8323    2.7774    2.0543 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1115    1.3136    1.1956 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6144    0.4240    0.2356 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3618   -0.1450    0.3697 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5404   -0.5962   -0.5337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2649    0.7904   -0.5601 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2278    1.4858    0.7015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8494   -0.9592   -0.5621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0046   -0.1150   -0.6162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9113    1.3243   -0.4515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5986    1.9788    0.5207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4233    3.4765    0.6119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5155    1.2738    1.4419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9307   -4.0027    0.0519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3333   -2.3191   -0.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0138   -3.4597   -1.6232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3516   -4.3254   -0.3978 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9946   -4.7667   -0.2248 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5372   -2.0925   -0.3091 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9443   -1.3571   -2.6661 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0492    0.3657   -1.9453 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2676    0.3930   -1.8873 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1293    1.9862   -0.1401 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7223    3.2221    2.0190 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5167    1.5859    2.0598 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7067    1.4927    1.2290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9785    1.0867    1.4071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4478    2.5889    0.5002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7397   -0.4893    0.2169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6652   -0.3138   -1.5142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2702    1.8614   -1.1402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3482    3.8867    1.0776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5215    3.6976    1.2264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3855    3.8930   -0.3964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0264    0.7893    2.3104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2348    0.5761    0.9277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2246    2.0635    1.8752 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  1  0
  5  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
  7 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  3
 26 27  1  0
 26 28  1  0
 23  3  1  0
 19  8  1  0
 18 12  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  4 32  1  0
  6 33  1  0
  8 34  1  0
  9 35  1  0
  9 36  1  0
 13 37  1  0
 14 38  1  0
 16 39  1  0
 17 40  1  0
 22 41  1  0
 22 42  1  0
 22 43  1  0
 24 44  1  0
 24 45  1  0
 25 46  1  0
 27 47  1  0
 27 48  1  0
 27 49  1  0
 28 50  1  0
 28 51  1  0
 28 52  1  0
M  END


  Mrv0541 05061308262D          

 28 30  0  0  0  0            999 V2000
    7.1447   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
 12  1  1  0  0  0  0
 12  2  1  0  0  0  0
 12  5  2  0  0  0  0
 13  6  1  0  0  0  0
 13  9  2  0  0  0  0
 14  8  1  0  0  0  0
 15  7  1  0  0  0  0
 16 10  1  0  0  0  0
 16 14  1  0  0  0  0
 17 11  2  0  0  0  0
 18 11  1  0  0  0  0
 18 15  2  0  0  0  0
 19  9  1  0  0  0  0
 19 14  2  0  0  0  0
 20 10  1  0  0  0  0
 21 17  1  0  0  0  0
 21 20  1  0  0  0  0
 22 15  1  0  0  0  0
 22 21  2  0  0  0  0
 23 13  1  0  0  0  0
 24 16  2  0  0  0  0
 25 17  1  0  0  0  0
 26  3  1  0  0  0  0
 26 18  1  0  0  0  0
 27  4  1  0  0  0  0
 27 22  1  0  0  0  0
 28 19  1  0  0  0  0
 28 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035427

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(CC=C(C)C)C(OC)=C(C2CC(=O)C3=C(O2)C=C(O)C=C3)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H24O6/c1-12(2)5-7-15-18(26-3)11-17(25)21(22(15)27-4)20-10-16(24)14-8-6-13(23)9-19(14)28-20/h5-6,8-9,11,20,23,25H,7,10H2,1-4H3

> <INCHI_KEY>
CENDIAJZASJQBF-UHFFFAOYSA-N

> <FORMULA>
C22H24O6

> <MOLECULAR_WEIGHT>
384.4224

> <EXACT_MASS>
384.1572885

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
41.160171830350876

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-hydroxy-2-[6-hydroxy-2,4-dimethoxy-3-(3-methylbut-2-en-1-yl)phenyl]-3,4-dihydro-2H-1-benzopyran-4-one

> <ALOGPS_LOGP>
3.05

> <JCHEM_LOGP>
3.9018978399999984

> <ALOGPS_LOGS>
-4.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.011912492226099

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.770358188752424

> <JCHEM_PKA_STRONGEST_BASIC>
-4.41402164323229

> <JCHEM_POLAR_SURFACE_AREA>
85.22000000000001

> <JCHEM_REFRACTIVITY>
106.47809999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.96e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-hydroxy-2-[6-hydroxy-2,4-dimethoxy-3-(3-methylbut-2-en-1-yl)phenyl]-2,3-dihydro-1-benzopyran-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0035427
     RDKit          3D
Glicoisoflavanone
 52 54  0  0  0  0  0  0  0  0999 V2000
   -4.5847   -3.1144   -0.6040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3798   -2.7252   -0.5624 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1580   -2.3602   -0.5192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0931   -3.2702   -0.4375 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1986   -2.8430   -0.4106 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1943   -3.7971   -0.3343 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5051   -1.4643   -0.4654 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9476   -1.1870   -0.4600 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3414   -0.6677   -1.8862 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8491   -0.7701   -1.8302 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5588   -1.5027   -2.4869 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4457    0.1614   -0.8402 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6885    0.6926   -1.0143 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1469    1.5715   -0.0278 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3594    1.8846    1.0756 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8323    2.7774    2.0543 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1115    1.3136    1.1956 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6144    0.4240    0.2356 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3618   -0.1450    0.3697 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5404   -0.5962   -0.5337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2649    0.7904   -0.5601 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2278    1.4858    0.7015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8494   -0.9592   -0.5621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0046   -0.1150   -0.6162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9113    1.3243   -0.4515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5986    1.9788    0.5207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4233    3.4765    0.6119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5155    1.2738    1.4419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9307   -4.0027    0.0519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3333   -2.3191   -0.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0138   -3.4597   -1.6232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3516   -4.3254   -0.3978 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9946   -4.7667   -0.2248 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5372   -2.0925   -0.3091 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9443   -1.3571   -2.6661 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0492    0.3657   -1.9453 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2676    0.3930   -1.8873 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1293    1.9862   -0.1401 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7223    3.2221    2.0190 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5167    1.5859    2.0598 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7067    1.4927    1.2290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9785    1.0867    1.4071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4478    2.5889    0.5002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7397   -0.4893    0.2169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6652   -0.3138   -1.5142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2702    1.8614   -1.1402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3482    3.8867    1.0776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5215    3.6976    1.2264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3855    3.8930   -0.3964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0264    0.7893    2.3104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2348    0.5761    0.9277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2246    2.0635    1.8752 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  1  0
  5  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
  7 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  3
 26 27  1  0
 26 28  1  0
 23  3  1  0
 19  8  1  0
 18 12  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  4 32  1  0
  6 33  1  0
  8 34  1  0
  9 35  1  0
  9 36  1  0
 13 37  1  0
 14 38  1  0
 16 39  1  0
 17 40  1  0
 22 41  1  0
 22 42  1  0
 22 43  1  0
 24 44  1  0
 24 45  1  0
 25 46  1  0
 27 47  1  0
 27 48  1  0
 27 49  1  0
 28 50  1  0
 28 51  1  0
 28 52  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      13.337  -7.700   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.337  -4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.003  -5.390   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      10.669   1.540   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      13.337  -3.080   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       6.668  -0.770   0.000  0.00  0.00           O+0
CONECT    1   12                                                            
CONECT    2   12                                                            
CONECT    3   26                                                            
CONECT    4   27                                                            
CONECT    5    7   12                                                       
CONECT    6    8   13                                                       
CONECT    7    5   15                                                       
CONECT    8    6   14                                                       
CONECT    9   13   19                                                       
CONECT   10   16   20                                                       
CONECT   11   17   18                                                       
CONECT   12    1    2    5                                                  
CONECT   13    6    9   23                                                  
CONECT   14    8   16   19                                                  
CONECT   15    7   18   22                                                  
CONECT   16   10   14   24                                                  
CONECT   17   11   21   25                                                  
CONECT   18   11   15   26                                                  
CONECT   19    9   14   28                                                  
CONECT   20   10   21   28                                                  
CONECT   21   17   20   22                                                  
CONECT   22   15   21   27                                                  
CONECT   23   13                                                            
CONECT   24   16                                                            
CONECT   25   17                                                            
CONECT   26    3   18                                                       
CONECT   27    4   22                                                       
CONECT   28   19   20                                                       
MASTER        0    0    0    0    0    0    0    0   28    0   60    0
END

COMPND    HMDB0035427
HETATM    1  C1  UNL     1      -4.585  -3.114  -0.604  1.00  0.00           C  
HETATM    2  O1  UNL     1      -3.380  -2.725  -0.562  1.00  0.00           O  
HETATM    3  C2  UNL     1      -2.158  -2.360  -0.519  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.093  -3.270  -0.438  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.199  -2.843  -0.411  1.00  0.00           C  
HETATM    6  O2  UNL     1       1.194  -3.797  -0.334  1.00  0.00           O  
HETATM    7  C5  UNL     1       0.505  -1.464  -0.465  1.00  0.00           C  
HETATM    8  C6  UNL     1       1.948  -1.187  -0.460  1.00  0.00           C  
HETATM    9  C7  UNL     1       2.341  -0.668  -1.886  1.00  0.00           C  
HETATM   10  C8  UNL     1       3.849  -0.770  -1.830  1.00  0.00           C  
HETATM   11  O3  UNL     1       4.559  -1.503  -2.487  1.00  0.00           O  
HETATM   12  C9  UNL     1       4.446   0.161  -0.840  1.00  0.00           C  
HETATM   13  C10 UNL     1       5.689   0.693  -1.014  1.00  0.00           C  
HETATM   14  C11 UNL     1       6.147   1.572  -0.028  1.00  0.00           C  
HETATM   15  C12 UNL     1       5.359   1.885   1.076  1.00  0.00           C  
HETATM   16  O4  UNL     1       5.832   2.777   2.054  1.00  0.00           O  
HETATM   17  C13 UNL     1       4.112   1.314   1.196  1.00  0.00           C  
HETATM   18  C14 UNL     1       3.614   0.424   0.236  1.00  0.00           C  
HETATM   19  O5  UNL     1       2.362  -0.145   0.370  1.00  0.00           O  
HETATM   20  C15 UNL     1      -0.540  -0.596  -0.534  1.00  0.00           C  
HETATM   21  O6  UNL     1      -0.265   0.790  -0.560  1.00  0.00           O  
HETATM   22  C16 UNL     1      -0.228   1.486   0.701  1.00  0.00           C  
HETATM   23  C17 UNL     1      -1.849  -0.959  -0.562  1.00  0.00           C  
HETATM   24  C18 UNL     1      -3.005  -0.115  -0.616  1.00  0.00           C  
HETATM   25  C19 UNL     1      -2.911   1.324  -0.452  1.00  0.00           C  
HETATM   26  C20 UNL     1      -3.599   1.979   0.521  1.00  0.00           C  
HETATM   27  C21 UNL     1      -3.423   3.476   0.612  1.00  0.00           C  
HETATM   28  C22 UNL     1      -4.515   1.274   1.442  1.00  0.00           C  
HETATM   29  H1  UNL     1      -4.931  -4.003   0.052  1.00  0.00           H  
HETATM   30  H2  UNL     1      -5.333  -2.319  -0.217  1.00  0.00           H  
HETATM   31  H3  UNL     1      -5.014  -3.460  -1.623  1.00  0.00           H  
HETATM   32  H4  UNL     1      -1.352  -4.325  -0.398  1.00  0.00           H  
HETATM   33  H5  UNL     1       0.995  -4.767  -0.225  1.00  0.00           H  
HETATM   34  H6  UNL     1       2.537  -2.093  -0.309  1.00  0.00           H  
HETATM   35  H7  UNL     1       1.944  -1.357  -2.666  1.00  0.00           H  
HETATM   36  H8  UNL     1       2.049   0.366  -1.945  1.00  0.00           H  
HETATM   37  H9  UNL     1       6.268   0.393  -1.887  1.00  0.00           H  
HETATM   38  H10 UNL     1       7.129   1.986  -0.140  1.00  0.00           H  
HETATM   39  H11 UNL     1       6.722   3.222   2.019  1.00  0.00           H  
HETATM   40  H12 UNL     1       3.517   1.586   2.060  1.00  0.00           H  
HETATM   41  H13 UNL     1       0.707   1.493   1.229  1.00  0.00           H  
HETATM   42  H14 UNL     1      -0.979   1.087   1.407  1.00  0.00           H  
HETATM   43  H15 UNL     1      -0.448   2.589   0.500  1.00  0.00           H  
HETATM   44  H16 UNL     1      -3.740  -0.489   0.217  1.00  0.00           H  
HETATM   45  H17 UNL     1      -3.665  -0.314  -1.514  1.00  0.00           H  
HETATM   46  H18 UNL     1      -2.270   1.861  -1.140  1.00  0.00           H  
HETATM   47  H19 UNL     1      -4.348   3.887   1.078  1.00  0.00           H  
HETATM   48  H20 UNL     1      -2.522   3.698   1.226  1.00  0.00           H  
HETATM   49  H21 UNL     1      -3.386   3.893  -0.396  1.00  0.00           H  
HETATM   50  H22 UNL     1      -4.026   0.789   2.310  1.00  0.00           H  
HETATM   51  H23 UNL     1      -5.235   0.576   0.928  1.00  0.00           H  
HETATM   52  H24 UNL     1      -5.225   2.064   1.875  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3
CONECT    3    4    4   23
CONECT    4    5   32
CONECT    5    6    7    7
CONECT    6   33
CONECT    7    8   20
CONECT    8    9   19   34
CONECT    9   10   35   36
CONECT   10   11   11   12
CONECT   12   13   13   18
CONECT   13   14   37
CONECT   14   15   15   38
CONECT   15   16   17
CONECT   16   39
CONECT   17   18   18   40
CONECT   18   19
CONECT   20   21   23   23
CONECT   21   22
CONECT   22   41   42   43
CONECT   23   24
CONECT   24   25   44   45
CONECT   25   26   26   46
CONECT   26   27   28
CONECT   27   47   48   49
CONECT   28   50   51   52
END

HMDB0035427
     RDKit          3D
Glicoisoflavanone
 52 54  0  0  0  0  0  0  0  0999 V2000
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   -3.3798   -2.7252   -0.5624 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1580   -2.3602   -0.5192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0931   -3.2702   -0.4375 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1986   -2.8430   -0.4106 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1943   -3.7971   -0.3343 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5051   -1.4643   -0.4654 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9476   -1.1870   -0.4600 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3414   -0.6677   -1.8862 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8491   -0.7701   -1.8302 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5588   -1.5027   -2.4869 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4457    0.1614   -0.8402 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6885    0.6926   -1.0143 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1469    1.5715   -0.0278 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3594    1.8846    1.0756 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8323    2.7774    2.0543 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1115    1.3136    1.1956 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6144    0.4240    0.2356 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3618   -0.1450    0.3697 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5372   -2.0925   -0.3091 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9443   -1.3571   -2.6661 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0492    0.3657   -1.9453 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2676    0.3930   -1.8873 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1293    1.9862   -0.1401 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7223    3.2221    2.0190 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5167    1.5859    2.0598 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7067    1.4927    1.2290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9785    1.0867    1.4071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4478    2.5889    0.5002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7397   -0.4893    0.2169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6652   -0.3138   -1.5142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2702    1.8614   -1.1402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3482    3.8867    1.0776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5215    3.6976    1.2264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3855    3.8930   -0.3964 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.2246    2.0635    1.8752 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  1  0
  5  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
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 12 13  2  0
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 17 18  2  0
 18 19  1  0
  7 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  3
 26 27  1  0
 26 28  1  0
 23  3  1  0
 19  8  1  0
 18 12  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  4 32  1  0
  6 33  1  0
  8 34  1  0
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 28 50  1  0
 28 51  1  0
 28 52  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
6',7-Dihydroxy-2',4'-dimethoxy-3'-prenylflavanone	HMDB

Chemical Formula

C₂₂H₂₄O₆

Average Molecular Weight

384.4224

Monoisotopic Molecular Weight

384.1572885

IUPAC Name

7-hydroxy-2-[6-hydroxy-2,4-dimethoxy-3-(3-methylbut-2-en-1-yl)phenyl]-3,4-dihydro-2H-1-benzopyran-4-one

Traditional Name

7-hydroxy-2-[6-hydroxy-2,4-dimethoxy-3-(3-methylbut-2-en-1-yl)phenyl]-2,3-dihydro-1-benzopyran-4-one

CAS Registry Number

Not Available

SMILES

COC1=C(CC=C(C)C)C(OC)=C(C2CC(=O)C3=C(O2)C=C(O)C=C3)C(O)=C1

InChI Identifier

InChI=1S/C22H24O6/c1-12(2)5-7-15-18(26-3)11-17(25)21(22(15)27-4)20-10-16(24)14-8-6-13(23)9-19(14)28-20/h5-6,8-9,11,20,23,25H,7,10H2,1-4H3

InChI Key

CENDIAJZASJQBF-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 3'-prenylated flavanones. These are flavanones that features a C5-isoprenoid substituent at the 3'-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavans

Direct Parent

3'-prenylated flavanones

Alternative Parents

Substituents

3'-prenylated flavanone
2p-methoxyflavonoid-skeleton
4p-methoxyflavonoid-skeleton
7-hydroxyflavonoid
Flavanone
Hydroxyflavonoid
Chromone
Chromane
Benzopyran
Methoxyphenol
1-benzopyran
Dimethoxybenzene
M-dimethoxybenzene
Methoxybenzene
Phenol ether
Anisole
Aryl alkyl ketone
Aryl ketone
Phenoxy compound
Alkyl aryl ether
Phenol
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Monocyclic benzene moiety
Ketone
Organoheterocyclic compound
Oxacycle
Ether
Organooxygen compound
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0035427)

Cellular substructure

Membrane (HMDB: HMDB0035427)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0035427)

Source

Exogenous

Food

Food (HMDB: HMDB0035427)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Endogenous

Plant

Plant (HMDB: HMDB0035427)

Not Available

Nutrient (HMDB: HMDB0035427)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	102 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.02 g/L	ALOGPS
logP	3.05	ALOGPS
logP	3.9	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	7.77	ChemAxon
pKa (Strongest Basic)	-4.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	85.22 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	106.48 m³·mol⁻¹	ChemAxon
Polarizability	41.16 Å³	ChemAxon
Number of Rings	3	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]+	192.468	31661259
DarkChem	[M-H]-	189.324	31661259
DeepCCS	[M+H]+	199.259	30932474
DeepCCS	[M-H]-	196.901	30932474
DeepCCS	[M-2H]-	230.062	30932474
DeepCCS	[M+Na]+	205.352	30932474
AllCCS	[M+H]+	194.2	32859911
AllCCS	[M+H-H2O]+	191.2	32859911
AllCCS	[M+NH4]+	196.9	32859911
AllCCS	[M+Na]+	197.7	32859911
AllCCS	[M-H]-	195.3	32859911
AllCCS	[M+Na-2H]-	195.3	32859911
AllCCS	[M+HCOO]-	195.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Glicoisoflavanone	COC1=C(CC=C(C)C)C(OC)=C(C2CC(=O)C3=C(O2)C=C(O)C=C3)C(O)=C1	4795.1	Standard polar	33892256
Glicoisoflavanone	COC1=C(CC=C(C)C)C(OC)=C(C2CC(=O)C3=C(O2)C=C(O)C=C3)C(O)=C1	3216.5	Standard non polar	33892256
Glicoisoflavanone	COC1=C(CC=C(C)C)C(OC)=C(C2CC(=O)C3=C(O2)C=C(O)C=C3)C(O)=C1	3487.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Glicoisoflavanone,1TMS,isomer #1	COC1=CC(O)=C(C2CC(=O)C3=CC=C(O[Si](C)(C)C)C=C3O2)C(OC)=C1CC=C(C)C	3202.0	Semi standard non polar	33892256
Glicoisoflavanone,1TMS,isomer #2	COC1=CC(O[Si](C)(C)C)=C(C2CC(=O)C3=CC=C(O)C=C3O2)C(OC)=C1CC=C(C)C	3215.6	Semi standard non polar	33892256
Glicoisoflavanone,2TMS,isomer #1	COC1=CC(O[Si](C)(C)C)=C(C2CC(=O)C3=CC=C(O[Si](C)(C)C)C=C3O2)C(OC)=C1CC=C(C)C	3185.2	Semi standard non polar	33892256
Glicoisoflavanone,1TBDMS,isomer #1	COC1=CC(O)=C(C2CC(=O)C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3O2)C(OC)=C1CC=C(C)C	3441.5	Semi standard non polar	33892256
Glicoisoflavanone,1TBDMS,isomer #2	COC1=CC(O[Si](C)(C)C(C)(C)C)=C(C2CC(=O)C3=CC=C(O)C=C3O2)C(OC)=C1CC=C(C)C	3457.0	Semi standard non polar	33892256
Glicoisoflavanone,2TBDMS,isomer #1	COC1=CC(O[Si](C)(C)C(C)(C)C)=C(C2CC(=O)C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3O2)C(OC)=C1CC=C(C)C	3614.6	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 - Glicoisoflavanone GC-MS (Non-derivatized) - 70eV, Positive	splash10-0gbc-1109000000-d2f04089e3ecc067161d	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glicoisoflavanone GC-MS (2 TMS) - 70eV, Positive	splash10-03di-3400690000-b4ce5a5ee85a99835dee	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glicoisoflavanone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glicoisoflavanone 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 - Glicoisoflavanone 10V, Positive-QTOF	splash10-000i-0119000000-0292d5e85eacbcc024bf	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glicoisoflavanone 20V, Positive-QTOF	splash10-00kr-3749000000-7713bae33e9ae7f026e9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glicoisoflavanone 40V, Positive-QTOF	splash10-01dr-4931000000-6cf04ae58857bffb3347	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glicoisoflavanone 10V, Negative-QTOF	splash10-001i-0009000000-044b6e5450ab8838e6a6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glicoisoflavanone 20V, Negative-QTOF	splash10-00lr-0219000000-f189d6c3b40fa1830518	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glicoisoflavanone 40V, Negative-QTOF	splash10-05n0-2967000000-1cc894e7dc20fe28a785	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glicoisoflavanone 10V, Negative-QTOF	splash10-001i-0009000000-44cae3f3a6ce91b8a729	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glicoisoflavanone 20V, Negative-QTOF	splash10-001i-0309000000-c49cff6996823fb883fa	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glicoisoflavanone 40V, Negative-QTOF	splash10-000b-4920000000-bc676dbfd4aa5833f3db	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glicoisoflavanone 10V, Positive-QTOF	splash10-000i-0509000000-ec65b9a7bf448e2d685b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glicoisoflavanone 20V, Positive-QTOF	splash10-01p9-0906000000-3df0b72cc006e30d14fa	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glicoisoflavanone 40V, Positive-QTOF	splash10-000i-0900000000-2ffe297001dfd28553b9	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB014107

KNApSAcK ID

C00033000

Chemspider ID

35013927

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131751746

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 Glicoisoflavanone (HMDB0035427)

MOL for HMDB0035427 (Glicoisoflavanone)

3D MOL for HMDB0035427 (Glicoisoflavanone)

3D SDF for HMDB0035427 (Glicoisoflavanone)

3D-SDF for HMDB0035427 (Glicoisoflavanone)

PDB for HMDB0035427 (Glicoisoflavanone)

3D PDB for HMDB0035427 (Glicoisoflavanone)

SMILES for HMDB0035427 (Glicoisoflavanone)

INCHI for HMDB0035427 (Glicoisoflavanone)

Structure for HMDB0035427 (Glicoisoflavanone)

3D Structure for HMDB0035427 (Glicoisoflavanone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra