Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:55:39 UTC

Update Date

2022-03-07 02:56:56 UTC

HMDB ID

HMDB0041256

Secondary Accession Numbers

HMDB41256

Metabolite Identification

Common Name

Heteroflavanone C

Description

Heteroflavanone C belongs to the class of organic compounds known as 8-prenylated flavanones. These are flavanones that features a C5-isoprenoid substituent at the 8-position. Thus, heteroflavanone C is considered to be a flavonoid. Heteroflavanone C has been detected, but not quantified in, fruits and jackfruits (Artocarpus heterophyllus). This could make heteroflavanone C a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Heteroflavanone C.

Structure

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


  Mrv0541 05061312312D          

 30 32  0  0  0  0            999 V2000
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    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
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    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
    5.7158   -1.6500    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
    1.4289    0.8250    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
    1.4289   -2.4750    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
    2.1434   -0.4125    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
    2.1434    1.2375    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
    5.0013   -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
    4.2868    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
    5.0013   -0.4125    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
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    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
    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
    5.7158    0.8250    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  6  1  0  0  0  0
 12  1  1  0  0  0  0
 12  2  1  0  0  0  0
 12  6  2  0  0  0  0
 13  8  2  0  0  0  0
 13  9  1  0  0  0  0
 14  7  1  0  0  0  0
 15 10  2  0  0  0  0
 15 14  1  0  0  0  0
 16 10  1  0  0  0  0
 17 11  1  0  0  0  0
 18  8  1  0  0  0  0
 19  9  2  0  0  0  0
 20 11  1  0  0  0  0
 21 16  2  0  0  0  0
 21 17  1  0  0  0  0
 22 18  2  0  0  0  0
 22 19  1  0  0  0  0
 22 20  1  0  0  0  0
 23 14  2  0  0  0  0
 23 21  1  0  0  0  0
 24 15  1  0  0  0  0
 25 16  1  0  0  0  0
 26 17  2  0  0  0  0
 27  3  1  0  0  0  0
 27 13  1  0  0  0  0
 28  4  1  0  0  0  0
 28 18  1  0  0  0  0
 29  5  1  0  0  0  0
 29 19  1  0  0  0  0
 30 20  1  0  0  0  0
 30 23  1  0  0  0  0
M  END

HMDB0041256
     RDKit          3D
Heteroflavanone C
 56 58  0  0  0  0  0  0  0  0999 V2000
   -5.4966    2.2887    2.6159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8308    2.1609    1.4011 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8841    1.2098    1.0596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2833    1.2105   -0.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3481    0.2865   -0.5608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7410    0.2579   -1.8000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1032    1.1943   -2.7960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9664   -0.6850    0.3349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8201   -1.5101    0.0330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9394   -2.7647   -0.7091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3772   -2.6779   -2.1152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8992   -3.3253   -3.0164 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7787   -1.8159   -2.3258 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5862   -1.9300   -3.4714 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3129   -2.8549   -4.4399 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6648   -1.0630   -3.5761 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9507   -0.1099   -2.5870 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0501    0.7292   -2.7425 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1708    0.0064   -1.4774 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3970    0.9640   -0.3590 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4503    0.4567    0.5430 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4006    1.1623    1.1037 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4114    0.5082    1.9977 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4777    2.6264    0.9153 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718   -0.8705   -1.3709 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2912   -0.7431   -0.2555 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5375   -0.7312    1.6079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2064   -1.6750    2.5503 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8380   -1.6421    3.8157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4982    0.2319    1.9472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5512    2.5156    2.4523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4492    1.3747    3.2271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0641    3.1645    3.1781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5811    1.9803   -0.9280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5157    1.0799   -3.7418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1924    0.9349   -3.0810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1381    2.2458   -2.4720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4875   -1.9180    1.1278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3251   -3.5542   -0.2222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9709   -3.1827   -0.7539 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6593   -3.5468   -4.5823 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2894   -1.1444   -4.4562 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2488    1.4110   -2.0036 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7104    1.9829   -0.7278 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4283    1.0672    0.1904 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4845   -0.6365    0.7822 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9314   -0.4221    2.4176 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2470    0.2354    1.3195 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6999    1.1598    2.8316 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9269    2.8605   -0.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1421    3.0976    1.6991 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4619    3.1038    1.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6786   -0.7069    4.3782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9706   -1.7045    3.6702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6080   -2.4944    4.4656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9423    0.2015    2.9551 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
  6  7  1  0
  5  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  3
 22 23  1  0
 22 24  1  0
 19 25  2  0
 25 26  1  0
  8 27  1  0
 27 28  1  0
 28 29  1  0
 27 30  2  0
 30  3  1  0
 26  9  1  0
 25 13  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  4 34  1  0
  7 35  1  0
  7 36  1  0
  7 37  1  0
  9 38  1  0
 10 39  1  0
 10 40  1  0
 15 41  1  0
 16 42  1  0
 18 43  1  0
 20 44  1  0
 20 45  1  0
 21 46  1  0
 23 47  1  0
 23 48  1  0
 23 49  1  0
 24 50  1  0
 24 51  1  0
 24 52  1  0
 29 53  1  0
 29 54  1  0
 29 55  1  0
 30 56  1  0
M  END


  Mrv0541 05061312312D          

 30 32  0  0  0  0            999 V2000
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    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
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    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
    5.7158   -1.6500    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
    1.4289    0.8250    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
    1.4289   -2.4750    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
    2.1434   -0.4125    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
    2.1434    1.2375    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
    5.0013   -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
    4.2868    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
    5.0013   -0.4125    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
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    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
    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
    5.7158    0.8250    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  6  1  0  0  0  0
 12  1  1  0  0  0  0
 12  2  1  0  0  0  0
 12  6  2  0  0  0  0
 13  8  2  0  0  0  0
 13  9  1  0  0  0  0
 14  7  1  0  0  0  0
 15 10  2  0  0  0  0
 15 14  1  0  0  0  0
 16 10  1  0  0  0  0
 17 11  1  0  0  0  0
 18  8  1  0  0  0  0
 19  9  2  0  0  0  0
 20 11  1  0  0  0  0
 21 16  2  0  0  0  0
 21 17  1  0  0  0  0
 22 18  2  0  0  0  0
 22 19  1  0  0  0  0
 22 20  1  0  0  0  0
 23 14  2  0  0  0  0
 23 21  1  0  0  0  0
 24 15  1  0  0  0  0
 25 16  1  0  0  0  0
 26 17  2  0  0  0  0
 27  3  1  0  0  0  0
 27 13  1  0  0  0  0
 28  4  1  0  0  0  0
 28 18  1  0  0  0  0
 29  5  1  0  0  0  0
 29 19  1  0  0  0  0
 30 20  1  0  0  0  0
 30 23  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041256

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(OC)=C(C2CC(=O)C3=C(O)C=C(O)C(CC=C(C)C)=C3O2)C(OC)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H26O7/c1-12(2)6-7-14-15(24)10-16(25)21-17(26)11-20(30-23(14)21)22-18(28-4)8-13(27-3)9-19(22)29-5/h6,8-10,20,24-25H,7,11H2,1-5H3

> <INCHI_KEY>
LKUWYFZLCAUAGB-UHFFFAOYSA-N

> <FORMULA>
C23H26O7

> <MOLECULAR_WEIGHT>
414.4483

> <EXACT_MASS>
414.167853186

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
43.86385943070909

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,7-dihydroxy-8-(3-methylbut-2-en-1-yl)-2-(2,4,6-trimethoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one

> <ALOGPS_LOGP>
2.52

> <JCHEM_LOGP>
4.394226574333334

> <ALOGPS_LOGS>
-4.28

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.62338483241613

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.736933019655091

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8631016054788807

> <JCHEM_POLAR_SURFACE_AREA>
94.45000000000002

> <JCHEM_REFRACTIVITY>
112.94129999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.19e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
heteroflavanone C

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041256
     RDKit          3D
Heteroflavanone C
 56 58  0  0  0  0  0  0  0  0999 V2000
   -5.4966    2.2887    2.6159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8308    2.1609    1.4011 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8841    1.2098    1.0596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2833    1.2105   -0.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3481    0.2865   -0.5608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7410    0.2579   -1.8000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1032    1.1943   -2.7960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9664   -0.6850    0.3349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8201   -1.5101    0.0330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9394   -2.7647   -0.7091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3772   -2.6779   -2.1152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8992   -3.3253   -3.0164 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7787   -1.8159   -2.3258 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5862   -1.9300   -3.4714 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3129   -2.8549   -4.4399 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6648   -1.0630   -3.5761 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9507   -0.1099   -2.5870 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0501    0.7292   -2.7425 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1708    0.0064   -1.4774 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3970    0.9640   -0.3590 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4503    0.4567    0.5430 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4006    1.1623    1.1037 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4114    0.5082    1.9977 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4777    2.6264    0.9153 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718   -0.8705   -1.3709 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2912   -0.7431   -0.2555 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5375   -0.7312    1.6079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2064   -1.6750    2.5503 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8380   -1.6421    3.8157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4982    0.2319    1.9472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5512    2.5156    2.4523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4492    1.3747    3.2271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0641    3.1645    3.1781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5811    1.9803   -0.9280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5157    1.0799   -3.7418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1924    0.9349   -3.0810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1381    2.2458   -2.4720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4875   -1.9180    1.1278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3251   -3.5542   -0.2222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9709   -3.1827   -0.7539 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6593   -3.5468   -4.5823 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2894   -1.1444   -4.4562 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2488    1.4110   -2.0036 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7104    1.9829   -0.7278 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4283    1.0672    0.1904 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4845   -0.6365    0.7822 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9314   -0.4221    2.4176 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2470    0.2354    1.3195 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6999    1.1598    2.8316 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9269    2.8605   -0.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1421    3.0976    1.6991 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4619    3.1038    1.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6786   -0.7069    4.3782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9706   -1.7045    3.6702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6080   -2.4944    4.4656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9423    0.2015    2.9551 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
  6  7  1  0
  5  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  3
 22 23  1  0
 22 24  1  0
 19 25  2  0
 25 26  1  0
  8 27  1  0
 27 28  1  0
 28 29  1  0
 27 30  2  0
 30  3  1  0
 26  9  1  0
 25 13  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  4 34  1  0
  7 35  1  0
  7 36  1  0
  7 37  1  0
  9 38  1  0
 10 39  1  0
 10 40  1  0
 15 41  1  0
 16 42  1  0
 18 43  1  0
 20 44  1  0
 20 45  1  0
 21 46  1  0
 23 47  1  0
 23 48  1  0
 23 49  1  0
 24 50  1  0
 24 51  1  0
 24 52  1  0
 29 53  1  0
 29 54  1  0
 29 55  1  0
 30 56  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       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.671  -2.310   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       9.336   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.669   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       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      13.337  -3.080   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      10.669   1.540   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       6.668  -0.770   0.000  0.00  0.00           O+0
CONECT    1   12                                                            
CONECT    2   12                                                            
CONECT    3   27                                                            
CONECT    4   28                                                            
CONECT    5   29                                                            
CONECT    6    7   12                                                       
CONECT    7    6   14                                                       
CONECT    8   13   18                                                       
CONECT    9   13   19                                                       
CONECT   10   15   16                                                       
CONECT   11   17   20                                                       
CONECT   12    1    2    6                                                  
CONECT   13    8    9   27                                                  
CONECT   14    7   15   23                                                  
CONECT   15   10   14   24                                                  
CONECT   16   10   21   25                                                  
CONECT   17   11   21   26                                                  
CONECT   18    8   22   28                                                  
CONECT   19    9   22   29                                                  
CONECT   20   11   22   30                                                  
CONECT   21   16   17   23                                                  
CONECT   22   18   19   20                                                  
CONECT   23   14   21   30                                                  
CONECT   24   15                                                            
CONECT   25   16                                                            
CONECT   26   17                                                            
CONECT   27    3   13                                                       
CONECT   28    4   18                                                       
CONECT   29    5   19                                                       
CONECT   30   20   23                                                       
MASTER        0    0    0    0    0    0    0    0   30    0   64    0
END

COMPND    HMDB0041256
HETATM    1  C1  UNL     1      -5.497   2.289   2.616  1.00  0.00           C  
HETATM    2  O1  UNL     1      -4.831   2.161   1.401  1.00  0.00           O  
HETATM    3  C2  UNL     1      -3.884   1.210   1.060  1.00  0.00           C  
HETATM    4  C3  UNL     1      -3.283   1.211  -0.208  1.00  0.00           C  
HETATM    5  C4  UNL     1      -2.348   0.286  -0.561  1.00  0.00           C  
HETATM    6  O2  UNL     1      -1.741   0.258  -1.800  1.00  0.00           O  
HETATM    7  C5  UNL     1      -2.103   1.194  -2.796  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.966  -0.685   0.335  1.00  0.00           C  
HETATM    9  C7  UNL     1      -0.820  -1.510   0.033  1.00  0.00           C  
HETATM   10  C8  UNL     1      -0.939  -2.765  -0.709  1.00  0.00           C  
HETATM   11  C9  UNL     1      -0.377  -2.678  -2.115  1.00  0.00           C  
HETATM   12  O3  UNL     1      -0.899  -3.325  -3.016  1.00  0.00           O  
HETATM   13  C10 UNL     1       0.779  -1.816  -2.326  1.00  0.00           C  
HETATM   14  C11 UNL     1       1.586  -1.930  -3.471  1.00  0.00           C  
HETATM   15  O4  UNL     1       1.313  -2.855  -4.440  1.00  0.00           O  
HETATM   16  C12 UNL     1       2.665  -1.063  -3.576  1.00  0.00           C  
HETATM   17  C13 UNL     1       2.951  -0.110  -2.587  1.00  0.00           C  
HETATM   18  O5  UNL     1       4.050   0.729  -2.742  1.00  0.00           O  
HETATM   19  C14 UNL     1       2.171   0.006  -1.477  1.00  0.00           C  
HETATM   20  C15 UNL     1       2.397   0.964  -0.359  1.00  0.00           C  
HETATM   21  C16 UNL     1       3.450   0.457   0.543  1.00  0.00           C  
HETATM   22  C17 UNL     1       4.401   1.162   1.104  1.00  0.00           C  
HETATM   23  C18 UNL     1       5.411   0.508   1.998  1.00  0.00           C  
HETATM   24  C19 UNL     1       4.478   2.626   0.915  1.00  0.00           C  
HETATM   25  C20 UNL     1       1.072  -0.871  -1.371  1.00  0.00           C  
HETATM   26  O6  UNL     1       0.291  -0.743  -0.256  1.00  0.00           O  
HETATM   27  C21 UNL     1      -2.538  -0.731   1.608  1.00  0.00           C  
HETATM   28  O7  UNL     1      -2.206  -1.675   2.550  1.00  0.00           O  
HETATM   29  C22 UNL     1      -2.838  -1.642   3.816  1.00  0.00           C  
HETATM   30  C23 UNL     1      -3.498   0.232   1.947  1.00  0.00           C  
HETATM   31  H1  UNL     1      -6.551   2.516   2.452  1.00  0.00           H  
HETATM   32  H2  UNL     1      -5.449   1.375   3.227  1.00  0.00           H  
HETATM   33  H3  UNL     1      -5.064   3.165   3.178  1.00  0.00           H  
HETATM   34  H4  UNL     1      -3.581   1.980  -0.928  1.00  0.00           H  
HETATM   35  H5  UNL     1      -1.516   1.080  -3.742  1.00  0.00           H  
HETATM   36  H6  UNL     1      -3.192   0.935  -3.081  1.00  0.00           H  
HETATM   37  H7  UNL     1      -2.138   2.246  -2.472  1.00  0.00           H  
HETATM   38  H8  UNL     1      -0.487  -1.918   1.128  1.00  0.00           H  
HETATM   39  H9  UNL     1      -0.325  -3.554  -0.222  1.00  0.00           H  
HETATM   40  H10 UNL     1      -1.971  -3.183  -0.754  1.00  0.00           H  
HETATM   41  H11 UNL     1       0.659  -3.547  -4.582  1.00  0.00           H  
HETATM   42  H12 UNL     1       3.289  -1.144  -4.456  1.00  0.00           H  
HETATM   43  H13 UNL     1       4.249   1.411  -2.004  1.00  0.00           H  
HETATM   44  H14 UNL     1       2.710   1.983  -0.728  1.00  0.00           H  
HETATM   45  H15 UNL     1       1.428   1.067   0.190  1.00  0.00           H  
HETATM   46  H16 UNL     1       3.484  -0.637   0.782  1.00  0.00           H  
HETATM   47  H17 UNL     1       4.931  -0.422   2.418  1.00  0.00           H  
HETATM   48  H18 UNL     1       6.247   0.235   1.320  1.00  0.00           H  
HETATM   49  H19 UNL     1       5.700   1.160   2.832  1.00  0.00           H  
HETATM   50  H20 UNL     1       4.927   2.860  -0.061  1.00  0.00           H  
HETATM   51  H21 UNL     1       5.142   3.098   1.699  1.00  0.00           H  
HETATM   52  H22 UNL     1       3.462   3.104   1.043  1.00  0.00           H  
HETATM   53  H23 UNL     1      -2.679  -0.707   4.378  1.00  0.00           H  
HETATM   54  H24 UNL     1      -3.971  -1.705   3.670  1.00  0.00           H  
HETATM   55  H25 UNL     1      -2.608  -2.494   4.466  1.00  0.00           H  
HETATM   56  H26 UNL     1      -3.942   0.202   2.955  1.00  0.00           H  
CONECT    1    2   31   32   33
CONECT    2    3
CONECT    3    4    4   30
CONECT    4    5   34
CONECT    5    6    8    8
CONECT    6    7
CONECT    7   35   36   37
CONECT    8    9   27
CONECT    9   10   26   38
CONECT   10   11   39   40
CONECT   11   12   12   13
CONECT   13   14   14   25
CONECT   14   15   16
CONECT   15   41
CONECT   16   17   17   42
CONECT   17   18   19
CONECT   18   43
CONECT   19   20   25   25
CONECT   20   21   44   45
CONECT   21   22   22   46
CONECT   22   23   24
CONECT   23   47   48   49
CONECT   24   50   51   52
CONECT   25   26
CONECT   27   28   30   30
CONECT   28   29
CONECT   29   53   54   55
CONECT   30   56
END

HMDB0041256
     RDKit          3D
Heteroflavanone C
 56 58  0  0  0  0  0  0  0  0999 V2000
   -5.4966    2.2887    2.6159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8308    2.1609    1.4011 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8841    1.2098    1.0596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2833    1.2105   -0.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3481    0.2865   -0.5608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7410    0.2579   -1.8000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1032    1.1943   -2.7960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9664   -0.6850    0.3349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8201   -1.5101    0.0330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9394   -2.7647   -0.7091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3772   -2.6779   -2.1152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8992   -3.3253   -3.0164 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7787   -1.8159   -2.3258 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5862   -1.9300   -3.4714 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3129   -2.8549   -4.4399 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6648   -1.0630   -3.5761 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9507   -0.1099   -2.5870 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0501    0.7292   -2.7425 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1708    0.0064   -1.4774 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3970    0.9640   -0.3590 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4503    0.4567    0.5430 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4006    1.1623    1.1037 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4114    0.5082    1.9977 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4777    2.6264    0.9153 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718   -0.8705   -1.3709 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2912   -0.7431   -0.2555 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5375   -0.7312    1.6079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2064   -1.6750    2.5503 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8380   -1.6421    3.8157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4982    0.2319    1.9472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5512    2.5156    2.4523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4492    1.3747    3.2271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0641    3.1645    3.1781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5811    1.9803   -0.9280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5157    1.0799   -3.7418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1924    0.9349   -3.0810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1381    2.2458   -2.4720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4875   -1.9180    1.1278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3251   -3.5542   -0.2222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9709   -3.1827   -0.7539 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6593   -3.5468   -4.5823 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2894   -1.1444   -4.4562 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2488    1.4110   -2.0036 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7104    1.9829   -0.7278 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4283    1.0672    0.1904 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4845   -0.6365    0.7822 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9314   -0.4221    2.4176 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2470    0.2354    1.3195 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6999    1.1598    2.8316 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9269    2.8605   -0.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1421    3.0976    1.6991 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4619    3.1038    1.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6786   -0.7069    4.3782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9706   -1.7045    3.6702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6080   -2.4944    4.4656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9423    0.2015    2.9551 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
  6  7  1  0
  5  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  3
 22 23  1  0
 22 24  1  0
 19 25  2  0
 25 26  1  0
  8 27  1  0
 27 28  1  0
 28 29  1  0
 27 30  2  0
 30  3  1  0
 26  9  1  0
 25 13  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  4 34  1  0
  7 35  1  0
  7 36  1  0
  7 37  1  0
  9 38  1  0
 10 39  1  0
 10 40  1  0
 15 41  1  0
 16 42  1  0
 18 43  1  0
 20 44  1  0
 20 45  1  0
 21 46  1  0
 23 47  1  0
 23 48  1  0
 23 49  1  0
 24 50  1  0
 24 51  1  0
 24 52  1  0
 29 53  1  0
 29 54  1  0
 29 55  1  0
 30 56  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
5,7-Dihydroxy-2',4',6'-trimethoxy-8-prenylflavanone	HMDB

Chemical Formula

C₂₃H₂₆O₇

Average Molecular Weight

414.4483

Monoisotopic Molecular Weight

414.167853186

IUPAC Name

5,7-dihydroxy-8-(3-methylbut-2-en-1-yl)-2-(2,4,6-trimethoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one

Traditional Name

heteroflavanone C

CAS Registry Number

156127-36-5

SMILES

COC1=CC(OC)=C(C2CC(=O)C3=C(O)C=C(O)C(CC=C(C)C)=C3O2)C(OC)=C1

InChI Identifier

InChI=1S/C23H26O7/c1-12(2)6-7-14-15(24)10-16(25)21-17(26)11-20(30-23(14)21)22-18(28-4)8-13(27-3)9-19(22)29-5/h6,8-10,20,24-25H,7,11H2,1-5H3

InChI Key

LKUWYFZLCAUAGB-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 8-prenylated flavanones. These are flavanones that features a C5-isoprenoid substituent at the 8-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavans

Direct Parent

8-prenylated flavanones

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Flavanones (LMPK12140478 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0041256)

Cellular substructure

Membrane (HMDB: HMDB0041256)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0041256)

Source

Exogenous

Food

Food (HMDB: HMDB0041256)

Fruit

Tropical fruit

Jackfruit (FooDB: FOOD00384)

Fruits (FooDB: FOOD00871)

Endogenous

Plant

Plant (HMDB: HMDB0041256)

Not Available

Nutrient (HMDB: HMDB0041256)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	155 - 156 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.13 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.022 g/L	ALOGPS
logP	2.52	ALOGPS
logP	4.39	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	7.74	ChemAxon
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	94.45 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	112.94 m³·mol⁻¹	ChemAxon
Polarizability	43.86 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	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	199.649	31661259
DarkChem	[M-H]-	197.307	31661259
DeepCCS	[M+H]+	203.685	30932474
DeepCCS	[M-H]-	201.289	30932474
DeepCCS	[M-2H]-	234.328	30932474
DeepCCS	[M+Na]+	209.708	30932474
AllCCS	[M+H]+	201.3	32859911
AllCCS	[M+H-H2O]+	198.6	32859911
AllCCS	[M+NH4]+	203.8	32859911
AllCCS	[M+Na]+	204.5	32859911
AllCCS	[M-H]-	203.0	32859911
AllCCS	[M+Na-2H]-	203.3	32859911
AllCCS	[M+HCOO]-	203.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Heteroflavanone C	COC1=CC(OC)=C(C2CC(=O)C3=C(O)C=C(O)C(CC=C(C)C)=C3O2)C(OC)=C1	4962.9	Standard polar	33892256
Heteroflavanone C	COC1=CC(OC)=C(C2CC(=O)C3=C(O)C=C(O)C(CC=C(C)C)=C3O2)C(OC)=C1	3331.6	Standard non polar	33892256
Heteroflavanone C	COC1=CC(OC)=C(C2CC(=O)C3=C(O)C=C(O)C(CC=C(C)C)=C3O2)C(OC)=C1	3463.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Heteroflavanone C,1TMS,isomer #1	COC1=CC(OC)=C(C2CC(=O)C3=C(O[Si](C)(C)C)C=C(O)C(CC=C(C)C)=C3O2)C(OC)=C1	3251.8	Semi standard non polar	33892256
Heteroflavanone C,1TMS,isomer #2	COC1=CC(OC)=C(C2CC(=O)C3=C(O)C=C(O[Si](C)(C)C)C(CC=C(C)C)=C3O2)C(OC)=C1	3247.9	Semi standard non polar	33892256
Heteroflavanone C,2TMS,isomer #1	COC1=CC(OC)=C(C2CC(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(CC=C(C)C)=C3O2)C(OC)=C1	3173.2	Semi standard non polar	33892256
Heteroflavanone C,1TBDMS,isomer #1	COC1=CC(OC)=C(C2CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C(CC=C(C)C)=C3O2)C(OC)=C1	3484.5	Semi standard non polar	33892256
Heteroflavanone C,1TBDMS,isomer #2	COC1=CC(OC)=C(C2CC(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C(CC=C(C)C)=C3O2)C(OC)=C1	3479.6	Semi standard non polar	33892256
Heteroflavanone C,2TBDMS,isomer #1	COC1=CC(OC)=C(C2CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C(CC=C(C)C)=C3O2)C(OC)=C1	3620.1	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 - Heteroflavanone C GC-MS (Non-derivatized) - 70eV, Positive	splash10-0002-2019100000-540a317aefb611b65381	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Heteroflavanone C GC-MS (2 TMS) - 70eV, Positive	splash10-0006-2200290000-7c5a919fdd1996597b6a	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Heteroflavanone C GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Heteroflavanone C 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 - Heteroflavanone C 10V, Positive-QTOF	splash10-014i-1336900000-ba832cc488ef13ae0015	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heteroflavanone C 20V, Positive-QTOF	splash10-0aor-6359100000-a865b3294ce1566711a7	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heteroflavanone C 40V, Positive-QTOF	splash10-0cdl-5901000000-9bf0e445a1c21af140ca	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heteroflavanone C 10V, Negative-QTOF	splash10-03di-0100900000-30e37d8acc8906cfc64b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heteroflavanone C 20V, Negative-QTOF	splash10-0900-0329300000-f0314fc524ce7ace71d5	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heteroflavanone C 40V, Negative-QTOF	splash10-00os-1916000000-3739a43b9af839a96f67	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heteroflavanone C 10V, Positive-QTOF	splash10-014i-0050900000-93282ff6cea51e006499	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heteroflavanone C 20V, Positive-QTOF	splash10-01ba-0090600000-ba6d9f5212023469456d	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heteroflavanone C 40V, Positive-QTOF	splash10-00di-0090000000-00cffaff94fcfa6cf7ea	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heteroflavanone C 10V, Negative-QTOF	splash10-03di-0000900000-c0ef5f6c3dae0399d47c	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heteroflavanone C 20V, Negative-QTOF	splash10-03di-0032900000-5538fed59eca04a4dc6b	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heteroflavanone C 40V, Negative-QTOF	splash10-001i-6980000000-c9de33c70d52791d7381	2021-09-25	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

FDB021164

KNApSAcK ID

C00008503

Chemspider ID

24846507

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

42608025

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1890881

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 Heteroflavanone C (HMDB0041256)

MOL for HMDB0041256 (Heteroflavanone C)

3D MOL for HMDB0041256 (Heteroflavanone C)

3D SDF for HMDB0041256 (Heteroflavanone C)

3D-SDF for HMDB0041256 (Heteroflavanone C)

PDB for HMDB0041256 (Heteroflavanone C)

3D PDB for HMDB0041256 (Heteroflavanone C)

SMILES for HMDB0041256 (Heteroflavanone C)

INCHI for HMDB0041256 (Heteroflavanone C)

Structure for HMDB0041256 (Heteroflavanone C)

3D Structure for HMDB0041256 (Heteroflavanone C)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra