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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:25:37 UTC

Update Date

2022-03-07 02:56:45 UTC

HMDB ID

HMDB0040836

Secondary Accession Numbers

HMDB40836

Metabolite Identification

Common Name

Heteroflavanone B

Description

Heteroflavanone B 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 b is considered to be a flavonoid. Heteroflavanone B has been detected, but not quantified in, fruits and jackfruits (Artocarpus heterophyllus). This could make heteroflavanone b a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Heteroflavanone B.

Structure

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


  Mrv0541 05061312102D          

 31 33  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
    0.7145   -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
    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
    1.4289    0.0000    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
    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
    0.7145   -0.4125    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
  8  7  1  0  0  0  0
 13  1  1  0  0  0  0
 13  2  1  0  0  0  0
 13  7  2  0  0  0  0
 14  9  2  0  0  0  0
 14 10  1  0  0  0  0
 15  8  1  0  0  0  0
 16 11  2  0  0  0  0
 17 12  1  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
 20 10  2  0  0  0  0
 21 12  1  0  0  0  0
 22 16  1  0  0  0  0
 22 17  1  0  0  0  0
 23 19  2  0  0  0  0
 23 20  1  0  0  0  0
 23 21  1  0  0  0  0
 24 15  1  0  0  0  0
 24 22  2  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 14  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  6  1  0  0  0  0
 30 20  1  0  0  0  0
 31 21  1  0  0  0  0
 31 24  1  0  0  0  0
M  END

HMDB0040836
     RDKit          3D
Heteroflavanone B
 59 61  0  0  0  0  0  0  0  0999 V2000
    6.0347    2.6847    1.7838 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1854    2.9288    0.6669 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2917    1.9261    0.3053 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4376    2.1070   -0.7779 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5460    1.1262   -1.1502 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7232    1.3717   -2.2397 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7941    2.5914   -2.9486 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4713   -0.0845   -0.4503 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5020   -1.0882   -0.8922 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5520   -2.4056   -0.1975 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5303   -3.2739   -0.8938 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7602   -4.3482   -1.4331 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8374   -2.7340   -0.8953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9520   -3.5342   -0.9949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8402   -4.8822   -1.0939 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2078   -2.9060   -0.9883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3304   -1.5433   -0.8857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6127   -0.9585   -0.8835 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7790   -1.7202   -0.9831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1930   -0.7886   -0.7880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2789    0.7018   -0.6641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6766    1.0980    0.7100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7026    1.8606    0.9465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5664    2.4072   -0.1117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0304    2.2031    2.3701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9108   -1.3377   -0.7881 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2140   -0.5377   -0.6883 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3075   -0.2857    0.6259 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2953   -1.4547    1.3709 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1876   -1.5679    2.4553 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1934    0.7338    0.9669 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6203    1.7373    1.6204 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7446    3.5353    1.9126 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4524    2.5132    2.7187 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5213    3.0521   -1.2937 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9978    2.6969   -3.6945 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7690    3.4766   -2.2544 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7861    2.6877   -3.4698 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5616   -1.2552   -2.0121 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2247   -2.3154    0.8478 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5364   -2.9144   -0.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0409   -5.4335   -1.0941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0572   -3.5768   -1.0700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0722   -2.1928    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7663   -2.4773   -1.7910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6108   -1.0150   -1.2271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3181    1.1695   -0.8911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0361    1.0168   -1.4114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0538    0.7106    1.5195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2414    1.6443   -0.5290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1491    3.2780    0.2675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8811    2.7983   -0.9168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4139    3.0576    2.6757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1198    2.3647    2.4376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7258    1.3400    3.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0459   -0.7307    3.1439 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0214   -2.5606    2.9250 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2368   -1.4784    2.0522 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8599    0.5818    1.8172 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
 18 19  1  0
 17 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  3
 23 24  1  0
 23 25  1  0
 20 26  2  0
 26 27  1  0
  8 28  1  0
 28 29  1  0
 29 30  1  0
 28 31  2  0
 31  3  1  0
 27  9  1  0
 26 13  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  4 35  1  0
  7 36  1  0
  7 37  1  0
  7 38  1  0
  9 39  1  0
 10 40  1  0
 10 41  1  0
 15 42  1  0
 16 43  1  0
 19 44  1  0
 19 45  1  0
 19 46  1  0
 21 47  1  0
 21 48  1  0
 22 49  1  0
 24 50  1  0
 24 51  1  0
 24 52  1  0
 25 53  1  0
 25 54  1  0
 25 55  1  0
 30 56  1  0
 30 57  1  0
 30 58  1  0
 31 59  1  0
M  END


  Mrv0541 05061312102D          

 31 33  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
    0.7145   -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
    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
    1.4289    0.0000    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
    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
    0.7145   -0.4125    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
  8  7  1  0  0  0  0
 13  1  1  0  0  0  0
 13  2  1  0  0  0  0
 13  7  2  0  0  0  0
 14  9  2  0  0  0  0
 14 10  1  0  0  0  0
 15  8  1  0  0  0  0
 16 11  2  0  0  0  0
 17 12  1  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
 20 10  2  0  0  0  0
 21 12  1  0  0  0  0
 22 16  1  0  0  0  0
 22 17  1  0  0  0  0
 23 19  2  0  0  0  0
 23 20  1  0  0  0  0
 23 21  1  0  0  0  0
 24 15  1  0  0  0  0
 24 22  2  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 14  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  6  1  0  0  0  0
 30 20  1  0  0  0  0
 31 21  1  0  0  0  0
 31 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040836

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(OC)=C(C2CC(=O)C3=C(O2)C(CC=C(C)C)=C(OC)C=C3O)C(OC)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H28O7/c1-13(2)7-8-15-18(28-4)11-16(25)22-17(26)12-21(31-24(15)22)23-19(29-5)9-14(27-3)10-20(23)30-6/h7,9-11,21,25H,8,12H2,1-6H3

> <INCHI_KEY>
CQHDMUSZBYPHBO-UHFFFAOYSA-N

> <FORMULA>
C24H28O7

> <MOLECULAR_WEIGHT>
428.4749

> <EXACT_MASS>
428.18350325

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
45.84909496475569

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.75

> <JCHEM_LOGP>
4.540120630333334

> <ALOGPS_LOGS>
-4.72

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.287579730656432

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.859709599344454

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9142689658197165

> <JCHEM_POLAR_SURFACE_AREA>
83.45000000000002

> <JCHEM_REFRACTIVITY>
117.42359999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.20e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
heteroflavanone B

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0040836
     RDKit          3D
Heteroflavanone B
 59 61  0  0  0  0  0  0  0  0999 V2000
    6.0347    2.6847    1.7838 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1854    2.9288    0.6669 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2917    1.9261    0.3053 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4376    2.1070   -0.7779 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5460    1.1262   -1.1502 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7232    1.3717   -2.2397 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7941    2.5914   -2.9486 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4713   -0.0845   -0.4503 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5020   -1.0882   -0.8922 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5520   -2.4056   -0.1975 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5303   -3.2739   -0.8938 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7602   -4.3482   -1.4331 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8374   -2.7340   -0.8953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9520   -3.5342   -0.9949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8402   -4.8822   -1.0939 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2078   -2.9060   -0.9883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3304   -1.5433   -0.8857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6127   -0.9585   -0.8835 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7790   -1.7202   -0.9831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1930   -0.7886   -0.7880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2789    0.7018   -0.6641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6766    1.0980    0.7100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7026    1.8606    0.9465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5664    2.4072   -0.1117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0304    2.2031    2.3701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9108   -1.3377   -0.7881 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2140   -0.5377   -0.6883 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3075   -0.2857    0.6259 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2953   -1.4547    1.3709 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1876   -1.5679    2.4553 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1934    0.7338    0.9669 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6203    1.7373    1.6204 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7446    3.5353    1.9126 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4524    2.5132    2.7187 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5213    3.0521   -1.2937 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9978    2.6969   -3.6945 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7690    3.4766   -2.2544 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7861    2.6877   -3.4698 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5616   -1.2552   -2.0121 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2247   -2.3154    0.8478 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5364   -2.9144   -0.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0409   -5.4335   -1.0941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0572   -3.5768   -1.0700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0722   -2.1928    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7663   -2.4773   -1.7910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6108   -1.0150   -1.2271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3181    1.1695   -0.8911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0361    1.0168   -1.4114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0538    0.7106    1.5195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2414    1.6443   -0.5290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1491    3.2780    0.2675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8811    2.7983   -0.9168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4139    3.0576    2.6757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1198    2.3647    2.4376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7258    1.3400    3.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0459   -0.7307    3.1439 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0214   -2.5606    2.9250 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2368   -1.4784    2.0522 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8599    0.5818    1.8172 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
 18 19  1  0
 17 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  3
 23 24  1  0
 23 25  1  0
 20 26  2  0
 26 27  1  0
  8 28  1  0
 28 29  1  0
 29 30  1  0
 28 31  2  0
 31  3  1  0
 27  9  1  0
 26 13  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  4 35  1  0
  7 36  1  0
  7 37  1  0
  7 38  1  0
  9 39  1  0
 10 40  1  0
 10 41  1  0
 15 42  1  0
 16 43  1  0
 19 44  1  0
 19 45  1  0
 19 46  1  0
 21 47  1  0
 21 48  1  0
 22 49  1  0
 24 50  1  0
 24 51  1  0
 24 52  1  0
 25 53  1  0
 25 54  1  0
 25 55  1  0
 30 56  1  0
 30 57  1  0
 30 58  1  0
 31 59  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       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667  -3.080   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      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001  -0.770   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       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+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       1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      10.669   1.540   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       6.668  -0.770   0.000  0.00  0.00           O+0
CONECT    1   13                                                            
CONECT    2   13                                                            
CONECT    3   27                                                            
CONECT    4   28                                                            
CONECT    5   29                                                            
CONECT    6   30                                                            
CONECT    7    8   13                                                       
CONECT    8    7   15                                                       
CONECT    9   14   19                                                       
CONECT   10   14   20                                                       
CONECT   11   16   18                                                       
CONECT   12   17   21                                                       
CONECT   13    1    2    7                                                  
CONECT   14    9   10   27                                                  
CONECT   15    8   18   24                                                  
CONECT   16   11   22   25                                                  
CONECT   17   12   22   26                                                  
CONECT   18   11   15   28                                                  
CONECT   19    9   23   29                                                  
CONECT   20   10   23   30                                                  
CONECT   21   12   23   31                                                  
CONECT   22   16   17   24                                                  
CONECT   23   19   20   21                                                  
CONECT   24   15   22   31                                                  
CONECT   25   16                                                            
CONECT   26   17                                                            
CONECT   27    3   14                                                       
CONECT   28    4   18                                                       
CONECT   29    5   19                                                       
CONECT   30    6   20                                                       
CONECT   31   21   24                                                       
MASTER        0    0    0    0    0    0    0    0   31    0   66    0
END

COMPND    HMDB0040836
HETATM    1  C1  UNL     1       6.035   2.685   1.784  1.00  0.00           C  
HETATM    2  O1  UNL     1       5.185   2.929   0.667  1.00  0.00           O  
HETATM    3  C2  UNL     1       4.292   1.926   0.305  1.00  0.00           C  
HETATM    4  C3  UNL     1       3.438   2.107  -0.778  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.546   1.126  -1.150  1.00  0.00           C  
HETATM    6  O2  UNL     1       1.723   1.372  -2.240  1.00  0.00           O  
HETATM    7  C5  UNL     1       1.794   2.591  -2.949  1.00  0.00           C  
HETATM    8  C6  UNL     1       2.471  -0.085  -0.450  1.00  0.00           C  
HETATM    9  C7  UNL     1       1.502  -1.088  -0.892  1.00  0.00           C  
HETATM   10  C8  UNL     1       1.552  -2.406  -0.197  1.00  0.00           C  
HETATM   11  C9  UNL     1       0.530  -3.274  -0.894  1.00  0.00           C  
HETATM   12  O3  UNL     1       0.760  -4.348  -1.433  1.00  0.00           O  
HETATM   13  C10 UNL     1      -0.837  -2.734  -0.895  1.00  0.00           C  
HETATM   14  C11 UNL     1      -1.952  -3.534  -0.995  1.00  0.00           C  
HETATM   15  O4  UNL     1      -1.840  -4.882  -1.094  1.00  0.00           O  
HETATM   16  C12 UNL     1      -3.208  -2.906  -0.988  1.00  0.00           C  
HETATM   17  C13 UNL     1      -3.330  -1.543  -0.886  1.00  0.00           C  
HETATM   18  O5  UNL     1      -4.613  -0.958  -0.883  1.00  0.00           O  
HETATM   19  C14 UNL     1      -5.779  -1.720  -0.983  1.00  0.00           C  
HETATM   20  C15 UNL     1      -2.193  -0.789  -0.788  1.00  0.00           C  
HETATM   21  C16 UNL     1      -2.279   0.702  -0.664  1.00  0.00           C  
HETATM   22  C17 UNL     1      -2.677   1.098   0.710  1.00  0.00           C  
HETATM   23  C18 UNL     1      -3.703   1.861   0.947  1.00  0.00           C  
HETATM   24  C19 UNL     1      -4.566   2.407  -0.112  1.00  0.00           C  
HETATM   25  C20 UNL     1      -4.030   2.203   2.370  1.00  0.00           C  
HETATM   26  C21 UNL     1      -0.911  -1.338  -0.788  1.00  0.00           C  
HETATM   27  O6  UNL     1       0.214  -0.538  -0.688  1.00  0.00           O  
HETATM   28  C22 UNL     1       3.308  -0.286   0.626  1.00  0.00           C  
HETATM   29  O7  UNL     1       3.295  -1.455   1.371  1.00  0.00           O  
HETATM   30  C23 UNL     1       4.188  -1.568   2.455  1.00  0.00           C  
HETATM   31  C24 UNL     1       4.193   0.734   0.967  1.00  0.00           C  
HETATM   32  H1  UNL     1       6.620   1.737   1.620  1.00  0.00           H  
HETATM   33  H2  UNL     1       6.745   3.535   1.913  1.00  0.00           H  
HETATM   34  H3  UNL     1       5.452   2.513   2.719  1.00  0.00           H  
HETATM   35  H4  UNL     1       3.521   3.052  -1.294  1.00  0.00           H  
HETATM   36  H5  UNL     1       0.998   2.697  -3.694  1.00  0.00           H  
HETATM   37  H6  UNL     1       1.769   3.477  -2.254  1.00  0.00           H  
HETATM   38  H7  UNL     1       2.786   2.688  -3.470  1.00  0.00           H  
HETATM   39  H8  UNL     1       1.562  -1.255  -2.012  1.00  0.00           H  
HETATM   40  H9  UNL     1       1.225  -2.315   0.848  1.00  0.00           H  
HETATM   41  H10 UNL     1       2.536  -2.914  -0.232  1.00  0.00           H  
HETATM   42  H11 UNL     1      -1.041  -5.433  -1.094  1.00  0.00           H  
HETATM   43  H12 UNL     1      -4.057  -3.577  -1.070  1.00  0.00           H  
HETATM   44  H13 UNL     1      -6.072  -2.193   0.001  1.00  0.00           H  
HETATM   45  H14 UNL     1      -5.766  -2.477  -1.791  1.00  0.00           H  
HETATM   46  H15 UNL     1      -6.611  -1.015  -1.227  1.00  0.00           H  
HETATM   47  H16 UNL     1      -1.318   1.169  -0.891  1.00  0.00           H  
HETATM   48  H17 UNL     1      -3.036   1.017  -1.411  1.00  0.00           H  
HETATM   49  H18 UNL     1      -2.054   0.711   1.519  1.00  0.00           H  
HETATM   50  H19 UNL     1      -5.241   1.644  -0.529  1.00  0.00           H  
HETATM   51  H20 UNL     1      -5.149   3.278   0.268  1.00  0.00           H  
HETATM   52  H21 UNL     1      -3.881   2.798  -0.917  1.00  0.00           H  
HETATM   53  H22 UNL     1      -3.414   3.058   2.676  1.00  0.00           H  
HETATM   54  H23 UNL     1      -5.120   2.365   2.438  1.00  0.00           H  
HETATM   55  H24 UNL     1      -3.726   1.340   3.033  1.00  0.00           H  
HETATM   56  H25 UNL     1       4.046  -0.731   3.144  1.00  0.00           H  
HETATM   57  H26 UNL     1       4.021  -2.561   2.925  1.00  0.00           H  
HETATM   58  H27 UNL     1       5.237  -1.478   2.052  1.00  0.00           H  
HETATM   59  H28 UNL     1       4.860   0.582   1.817  1.00  0.00           H  
CONECT    1    2   32   33   34
CONECT    2    3
CONECT    3    4    4   31
CONECT    4    5   35
CONECT    5    6    8    8
CONECT    6    7
CONECT    7   36   37   38
CONECT    8    9   28
CONECT    9   10   27   39
CONECT   10   11   40   41
CONECT   11   12   12   13
CONECT   13   14   14   26
CONECT   14   15   16
CONECT   15   42
CONECT   16   17   17   43
CONECT   17   18   20
CONECT   18   19
CONECT   19   44   45   46
CONECT   20   21   26   26
CONECT   21   22   47   48
CONECT   22   23   23   49
CONECT   23   24   25
CONECT   24   50   51   52
CONECT   25   53   54   55
CONECT   26   27
CONECT   28   29   31   31
CONECT   29   30
CONECT   30   56   57   58
CONECT   31   59
END

HMDB0040836
     RDKit          3D
Heteroflavanone B
 59 61  0  0  0  0  0  0  0  0999 V2000
    6.0347    2.6847    1.7838 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1854    2.9288    0.6669 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2917    1.9261    0.3053 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4376    2.1070   -0.7779 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5460    1.1262   -1.1502 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7232    1.3717   -2.2397 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7941    2.5914   -2.9486 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4713   -0.0845   -0.4503 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5020   -1.0882   -0.8922 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5520   -2.4056   -0.1975 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5303   -3.2739   -0.8938 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7602   -4.3482   -1.4331 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8374   -2.7340   -0.8953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9520   -3.5342   -0.9949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8402   -4.8822   -1.0939 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2078   -2.9060   -0.9883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3304   -1.5433   -0.8857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6127   -0.9585   -0.8835 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7790   -1.7202   -0.9831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1930   -0.7886   -0.7880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2789    0.7018   -0.6641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6766    1.0980    0.7100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7026    1.8606    0.9465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5664    2.4072   -0.1117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0304    2.2031    2.3701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9108   -1.3377   -0.7881 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2140   -0.5377   -0.6883 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3075   -0.2857    0.6259 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2953   -1.4547    1.3709 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1876   -1.5679    2.4553 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1934    0.7338    0.9669 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6203    1.7373    1.6204 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7446    3.5353    1.9126 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4524    2.5132    2.7187 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5213    3.0521   -1.2937 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9978    2.6969   -3.6945 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7690    3.4766   -2.2544 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7861    2.6877   -3.4698 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5616   -1.2552   -2.0121 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2247   -2.3154    0.8478 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5364   -2.9144   -0.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0409   -5.4335   -1.0941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0572   -3.5768   -1.0700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0722   -2.1928    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7663   -2.4773   -1.7910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6108   -1.0150   -1.2271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3181    1.1695   -0.8911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0361    1.0168   -1.4114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0538    0.7106    1.5195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2414    1.6443   -0.5290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1491    3.2780    0.2675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8811    2.7983   -0.9168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4139    3.0576    2.6757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1198    2.3647    2.4376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7258    1.3400    3.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0459   -0.7307    3.1439 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0214   -2.5606    2.9250 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2368   -1.4784    2.0522 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8599    0.5818    1.8172 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
 18 19  1  0
 17 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  3
 23 24  1  0
 23 25  1  0
 20 26  2  0
 26 27  1  0
  8 28  1  0
 28 29  1  0
 29 30  1  0
 28 31  2  0
 31  3  1  0
 27  9  1  0
 26 13  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  4 35  1  0
  7 36  1  0
  7 37  1  0
  7 38  1  0
  9 39  1  0
 10 40  1  0
 10 41  1  0
 15 42  1  0
 16 43  1  0
 19 44  1  0
 19 45  1  0
 19 46  1  0
 21 47  1  0
 21 48  1  0
 22 49  1  0
 24 50  1  0
 24 51  1  0
 24 52  1  0
 25 53  1  0
 25 54  1  0
 25 55  1  0
 30 56  1  0
 30 57  1  0
 30 58  1  0
 31 59  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
5-Hydroxy-2',4',6',7-tetramethoxy-8-prenylflavanone	HMDB

Chemical Formula

C₂₄H₂₈O₇

Average Molecular Weight

428.4749

Monoisotopic Molecular Weight

428.18350325

IUPAC Name

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

Traditional Name

heteroflavanone B

CAS Registry Number

151171-29-8

SMILES

COC1=CC(OC)=C(C2CC(=O)C3=C(O2)C(CC=C(C)C)=C(OC)C=C3O)C(OC)=C1

InChI Identifier

InChI=1S/C24H28O7/c1-13(2)7-8-15-18(28-4)11-16(25)22-17(26)12-21(31-24(15)22)23-19(29-5)9-14(27-3)10-20(23)30-6/h7,9-11,21,25H,8,12H2,1-6H3

InChI Key

CQHDMUSZBYPHBO-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
7-methoxyflavonoid-skeleton
5-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 (LMPK12140479 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0040836)
Cell membrane (HMDB: HMDB0040836)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040836)

Source

Exogenous

Exogenous (HMDB: HMDB0040836)

Food

Food (HMDB: HMDB0040836)

Fruit

Tropical fruit

Jackfruit (FooDB: FOOD00384)

Fruits (FooDB: FOOD00871)

Endogenous

Plant

Plant (HMDB: HMDB0040836)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0040836)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	145 - 147 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.036 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	0.0082 g/L	ALOGPS
logP	2.75	ALOGPS
logP	4.54	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	9.86	ChemAxon
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	83.45 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	117.42 m³·mol⁻¹	ChemAxon
Polarizability	45.85 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]+	201.166	31661259
DarkChem	[M-H]-	200.969	31661259
DeepCCS	[M+H]+	206.547	30932474
DeepCCS	[M-H]-	204.189	30932474
DeepCCS	[M-2H]-	237.503	30932474
DeepCCS	[M+Na]+	212.731	30932474
AllCCS	[M+H]+	204.6	32859911
AllCCS	[M+H-H2O]+	202.0	32859911
AllCCS	[M+NH4]+	207.1	32859911
AllCCS	[M+Na]+	207.8	32859911
AllCCS	[M-H]-	207.8	32859911
AllCCS	[M+Na-2H]-	208.3	32859911
AllCCS	[M+HCOO]-	209.1	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.	9.48 minutes	32390414
Predicted by Siyang on May 30, 2022	18.3546 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	0.66 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3207.7 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	385.7 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	244.1 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	201.8 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	176.9 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	800.5 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	873.5 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	93.7 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1634.6 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	690.8 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	1564.1 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	585.0 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	492.8 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	250.2 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	481.0 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	8.5 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Heteroflavanone B	COC1=CC(OC)=C(C2CC(=O)C3=C(O2)C(CC=C(C)C)=C(OC)C=C3O)C(OC)=C1	4763.4	Standard polar	33892256
Heteroflavanone B	COC1=CC(OC)=C(C2CC(=O)C3=C(O2)C(CC=C(C)C)=C(OC)C=C3O)C(OC)=C1	3404.2	Standard non polar	33892256
Heteroflavanone B	COC1=CC(OC)=C(C2CC(=O)C3=C(O2)C(CC=C(C)C)=C(OC)C=C3O)C(OC)=C1	3405.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Heteroflavanone B,1TMS,isomer #1	COC1=CC(OC)=C(C2CC(=O)C3=C(O[Si](C)(C)C)C=C(OC)C(CC=C(C)C)=C3O2)C(OC)=C1	3213.8	Semi standard non polar	33892256
Heteroflavanone B,1TBDMS,isomer #1	COC1=CC(OC)=C(C2CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(OC)C(CC=C(C)C)=C3O2)C(OC)=C1	3433.8	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 B GC-MS (Non-derivatized) - 70eV, Positive	splash10-03dj-2119700000-0c4b767efcd9cb9030de	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Heteroflavanone B GC-MS (1 TMS) - 70eV, Positive	splash10-0079-3110900000-46fbbb9e841e63cd99e0	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Heteroflavanone B GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Heteroflavanone B 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 B 10V, Positive-QTOF	splash10-004i-1234900000-ff63ee5cab88e7351dcb	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heteroflavanone B 20V, Positive-QTOF	splash10-066r-8469400000-17d819cc5bd3a4d804f3	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heteroflavanone B 40V, Positive-QTOF	splash10-0cdi-8911100000-0a62f1d9f30600dbe666	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heteroflavanone B 10V, Negative-QTOF	splash10-004i-0000900000-c491d78d8a0a2cb67a30	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heteroflavanone B 20V, Negative-QTOF	splash10-02e9-0149700000-d2e3aecd82823e6e37b4	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heteroflavanone B 40V, Negative-QTOF	splash10-001s-1918100000-d18abb61c23a4cb3200d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heteroflavanone B 10V, Positive-QTOF	splash10-004i-0030900000-8c88d95b03f4494d9d61	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heteroflavanone B 20V, Positive-QTOF	splash10-000i-0090000000-5a72c87eba9da5af6028	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heteroflavanone B 40V, Positive-QTOF	splash10-000i-0090000000-989b7b0700365d34e249	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

FDB020658

KNApSAcK ID

C00008505

Chemspider ID

24846508

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

42608026

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1886891

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 B (HMDB0040836)

MOL for HMDB0040836 (Heteroflavanone B)

3D MOL for HMDB0040836 (Heteroflavanone B)

3D SDF for HMDB0040836 (Heteroflavanone B)

3D-SDF for HMDB0040836 (Heteroflavanone B)

PDB for HMDB0040836 (Heteroflavanone B)

3D PDB for HMDB0040836 (Heteroflavanone B)

SMILES for HMDB0040836 (Heteroflavanone B)

INCHI for HMDB0040836 (Heteroflavanone B)

Structure for HMDB0040836 (Heteroflavanone B)

3D Structure for HMDB0040836 (Heteroflavanone B)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra