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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:52:59 UTC

Update Date

2022-03-07 02:56:55 UTC

HMDB ID

HMDB0041217

Secondary Accession Numbers

HMDB41217

Metabolite Identification

Common Name

Shinflavanone

Description

Shinflavanone 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. Shinflavanone has been detected, but not quantified in, several different foods, such as herbs and spices, red tea, herbal tea, black tea, and teas (Camellia sinensis). This could make shinflavanone a potential biomarker for the consumption of these foods. Based on a literature review a small amount of articles have been published on Shinflavanone.

Structure

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


  Mrv0541 05061312292D          

 29 32  0  0  0  0            999 V2000
   -3.8230    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8230    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6465    0.9428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6465   -0.1178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5855    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4105    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480    3.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  2  0  0  0  0
 12 11  2  0  0  0  0
 15  1  1  0  0  0  0
 15  2  1  0  0  0  0
 15  5  2  0  0  0  0
 16  6  1  0  0  0  0
 16 13  2  0  0  0  0
 17  7  2  0  0  0  0
 17 13  1  0  0  0  0
 18  8  1  0  0  0  0
 19 11  1  0  0  0  0
 20  9  2  0  0  0  0
 20 16  1  0  0  0  0
 21 14  1  0  0  0  0
 21 18  1  0  0  0  0
 22 10  1  0  0  0  0
 22 19  2  0  0  0  0
 23 14  1  0  0  0  0
 23 17  1  0  0  0  0
 24 18  2  0  0  0  0
 24 19  1  0  0  0  0
 25  3  1  0  0  0  0
 25  4  1  0  0  0  0
 25 12  1  0  0  0  0
 26 20  1  0  0  0  0
 27 21  2  0  0  0  0
 28 23  1  0  0  0  0
 28 24  1  0  0  0  0
 29 22  1  0  0  0  0
 29 25  1  0  0  0  0
M  END

HMDB0041217
     RDKit          3D
Shinflavanone
 55 58  0  0  0  0  0  0  0  0999 V2000
    6.5146    0.1341   -1.5489 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2011    0.5854   -2.0773 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2294    1.4551   -3.2841 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0572    0.2417   -1.5167 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9230   -0.6213   -0.3101 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1885    0.0527    0.7996 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8556   -0.2782    1.0698 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1347    0.3202    2.0816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2861   -0.0466    2.3528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4113   -1.2299    3.2518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3938   -2.2448    2.7981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3471   -3.4065    3.2550 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4063   -1.9135    1.8353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5904   -2.6157    1.6881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5461   -2.2771    0.7560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3303   -1.1921   -0.0768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1629   -0.4910    0.0607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1982   -0.8327    1.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0280   -0.1417    1.1499 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9151    0.6616   -0.7997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8152    1.0179   -1.6984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1005    0.2998   -1.8934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2437    1.3039   -1.6901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2402   -0.2388   -3.3218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2527   -0.8029   -1.0336 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7935    1.2768    2.8315 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1074    1.6062    2.5689 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8312    1.0054    1.5530 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1536    1.3440    1.2969 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4670   -0.9530   -1.2533 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8938    0.7696   -0.7244 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3031    0.1556   -2.3453 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5606    0.9208   -4.1874 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2052    1.8943   -3.4598 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8731    2.3365   -3.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1365    0.6272   -1.9831 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9069   -0.9724    0.0489 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3315   -1.5131   -0.5953 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3645   -1.0422    0.4542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7184    0.8468    2.8882 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5993   -1.6942    3.3303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7580   -0.9160    4.2806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7269   -3.4641    2.3606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4659   -2.8316    0.6498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9788    1.1981   -0.6685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6453    1.8705   -2.3443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8711    1.0267   -0.8199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8591    1.3917   -2.5986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8299    2.3115   -1.4568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2571   -0.7002   -3.3514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4799   -0.9945   -3.5533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2564    0.6214   -4.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2117    1.7420    3.6281 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6120    2.3606    3.1679 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6594    2.0361    1.8253 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  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
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 17 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  1  0
  8 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 28  6  1  0
 19  9  1  0
 18 13  1  0
 25 16  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  5 37  1  0
  5 38  1  0
  7 39  1  0
  9 40  1  0
 10 41  1  0
 10 42  1  0
 14 43  1  0
 15 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
 26 53  1  0
 27 54  1  0
 29 55  1  0
M  END


  Mrv0541 05061312292D          

 29 32  0  0  0  0            999 V2000
   -3.8230    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8230    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6465    0.9428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6465   -0.1178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5855    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4105    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480    3.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  2  0  0  0  0
 12 11  2  0  0  0  0
 15  1  1  0  0  0  0
 15  2  1  0  0  0  0
 15  5  2  0  0  0  0
 16  6  1  0  0  0  0
 16 13  2  0  0  0  0
 17  7  2  0  0  0  0
 17 13  1  0  0  0  0
 18  8  1  0  0  0  0
 19 11  1  0  0  0  0
 20  9  2  0  0  0  0
 20 16  1  0  0  0  0
 21 14  1  0  0  0  0
 21 18  1  0  0  0  0
 22 10  1  0  0  0  0
 22 19  2  0  0  0  0
 23 14  1  0  0  0  0
 23 17  1  0  0  0  0
 24 18  2  0  0  0  0
 24 19  1  0  0  0  0
 25  3  1  0  0  0  0
 25  4  1  0  0  0  0
 25 12  1  0  0  0  0
 26 20  1  0  0  0  0
 27 21  2  0  0  0  0
 28 23  1  0  0  0  0
 28 24  1  0  0  0  0
 29 22  1  0  0  0  0
 29 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041217

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)=CCC1=CC(=CC=C1O)C1CC(=O)C2=C(O1)C1=C(OC(C)(C)C=C1)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C25H26O4/c1-15(2)5-6-16-13-17(7-9-20(16)26)23-14-21(27)18-8-10-22-19(24(18)28-23)11-12-25(3,4)29-22/h5,7-13,23,26H,6,14H2,1-4H3

> <INCHI_KEY>
NEIURIYDQMKXIG-UHFFFAOYSA-N

> <FORMULA>
C25H26O4

> <MOLECULAR_WEIGHT>
390.4715

> <EXACT_MASS>
390.18310932

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
44.377804102554144

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl]-12,12-dimethyl-3,11-dioxatricyclo[8.4.0.0²,⁷]tetradeca-1(10),2(7),8,13-tetraen-6-one

> <ALOGPS_LOGP>
5.05

> <JCHEM_LOGP>
5.421429094999999

> <ALOGPS_LOGS>
-5.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.017319547548851

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.268775906852984

> <JCHEM_PKA_STRONGEST_BASIC>
-4.63851948545231

> <JCHEM_POLAR_SURFACE_AREA>
55.760000000000005

> <JCHEM_REFRACTIVITY>
115.96419999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.08e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl]-12,12-dimethyl-3,11-dioxatricyclo[8.4.0.0²,⁷]tetradeca-1(10),2(7),8,13-tetraen-6-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041217
     RDKit          3D
Shinflavanone
 55 58  0  0  0  0  0  0  0  0999 V2000
    6.5146    0.1341   -1.5489 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2011    0.5854   -2.0773 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2294    1.4551   -3.2841 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0572    0.2417   -1.5167 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9230   -0.6213   -0.3101 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1885    0.0527    0.7996 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8556   -0.2782    1.0698 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1347    0.3202    2.0816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2861   -0.0466    2.3528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4113   -1.2299    3.2518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3938   -2.2448    2.7981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3471   -3.4065    3.2550 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4063   -1.9135    1.8353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5904   -2.6157    1.6881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5461   -2.2771    0.7560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3303   -1.1921   -0.0768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1629   -0.4910    0.0607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1982   -0.8327    1.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0280   -0.1417    1.1499 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9151    0.6616   -0.7997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8152    1.0179   -1.6984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1005    0.2998   -1.8934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2437    1.3039   -1.6901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2402   -0.2388   -3.3218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2527   -0.8029   -1.0336 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7935    1.2768    2.8315 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1074    1.6062    2.5689 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8312    1.0054    1.5530 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1536    1.3440    1.2969 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4670   -0.9530   -1.2533 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8938    0.7696   -0.7244 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3031    0.1556   -2.3453 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5606    0.9208   -4.1874 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2052    1.8943   -3.4598 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8731    2.3365   -3.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1365    0.6272   -1.9831 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9069   -0.9724    0.0489 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3315   -1.5131   -0.5953 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3645   -1.0422    0.4542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7184    0.8468    2.8882 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5993   -1.6942    3.3303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7580   -0.9160    4.2806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7269   -3.4641    2.3606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4659   -2.8316    0.6498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9788    1.1981   -0.6685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6453    1.8705   -2.3443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8711    1.0267   -0.8199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8591    1.3917   -2.5986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8299    2.3115   -1.4568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2571   -0.7002   -3.3514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4799   -0.9945   -3.5533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2564    0.6214   -4.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2117    1.7420    3.6281 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6120    2.3606    3.1679 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6594    2.0361    1.8253 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  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
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 17 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  1  0
  8 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 28  6  1  0
 19  9  1  0
 18 13  1  0
 25 16  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  5 37  1  0
  5 38  1  0
  7 39  1  0
  9 40  1  0
 10 41  1  0
 10 42  1  0
 14 43  1  0
 15 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
 26 53  1  0
 27 54  1  0
 29 55  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      -7.136   4.771   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.136   7.438   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.673   1.760   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.673  -0.220   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.826   6.105   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.056   4.771   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.564   4.771   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.874  -1.897   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.206   6.105   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.414  -1.897   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.184   2.104   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.724   2.104   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.746   3.437   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.206   0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -6.366   6.105   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.516   4.771   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.206   3.437   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.104  -0.564   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.414   0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.746   6.105   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.564  -0.564   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.184  -0.564   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.564   2.104   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.494   0.770   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -2.516   7.438   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -0.206  -1.897   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       2.104   2.104   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       6.724  -0.564   0.000  0.00  0.00           O+0
CONECT    1   15                                                            
CONECT    2   15                                                            
CONECT    3   25                                                            
CONECT    4   25                                                            
CONECT    5    6   15                                                       
CONECT    6    5   16                                                       
CONECT    7    9   17                                                       
CONECT    8   10   18                                                       
CONECT    9    7   20                                                       
CONECT   10    8   22                                                       
CONECT   11   12   19                                                       
CONECT   12   11   25                                                       
CONECT   13   16   17                                                       
CONECT   14   21   23                                                       
CONECT   15    1    2    5                                                  
CONECT   16    6   13   20                                                  
CONECT   17    7   13   23                                                  
CONECT   18    8   21   24                                                  
CONECT   19   11   22   24                                                  
CONECT   20    9   16   26                                                  
CONECT   21   14   18   27                                                  
CONECT   22   10   19   29                                                  
CONECT   23   14   17   28                                                  
CONECT   24   18   19   28                                                  
CONECT   25    3    4   12   29                                             
CONECT   26   20                                                            
CONECT   27   21                                                            
CONECT   28   23   24                                                       
CONECT   29   22   25                                                       
MASTER        0    0    0    0    0    0    0    0   29    0   64    0
END

COMPND    HMDB0041217
HETATM    1  C1  UNL     1       6.515   0.134  -1.549  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.201   0.585  -2.077  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.229   1.455  -3.284  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.057   0.242  -1.517  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.923  -0.621  -0.310  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.189   0.053   0.800  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.856  -0.278   1.070  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.135   0.320   2.082  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.286  -0.047   2.353  1.00  0.00           C  
HETATM   10  C10 UNL     1      -0.411  -1.230   3.252  1.00  0.00           C  
HETATM   11  C11 UNL     1      -1.394  -2.245   2.798  1.00  0.00           C  
HETATM   12  O1  UNL     1      -1.347  -3.407   3.255  1.00  0.00           O  
HETATM   13  C12 UNL     1      -2.406  -1.913   1.835  1.00  0.00           C  
HETATM   14  C13 UNL     1      -3.590  -2.616   1.688  1.00  0.00           C  
HETATM   15  C14 UNL     1      -4.546  -2.277   0.756  1.00  0.00           C  
HETATM   16  C15 UNL     1      -4.330  -1.192  -0.077  1.00  0.00           C  
HETATM   17  C16 UNL     1      -3.163  -0.491   0.061  1.00  0.00           C  
HETATM   18  C17 UNL     1      -2.198  -0.833   1.002  1.00  0.00           C  
HETATM   19  O2  UNL     1      -1.028  -0.142   1.150  1.00  0.00           O  
HETATM   20  C18 UNL     1      -2.915   0.662  -0.800  1.00  0.00           C  
HETATM   21  C19 UNL     1      -3.815   1.018  -1.698  1.00  0.00           C  
HETATM   22  C20 UNL     1      -5.100   0.300  -1.893  1.00  0.00           C  
HETATM   23  C21 UNL     1      -6.244   1.304  -1.690  1.00  0.00           C  
HETATM   24  C22 UNL     1      -5.240  -0.239  -3.322  1.00  0.00           C  
HETATM   25  O3  UNL     1      -5.253  -0.803  -1.034  1.00  0.00           O  
HETATM   26  C23 UNL     1       1.793   1.277   2.831  1.00  0.00           C  
HETATM   27  C24 UNL     1       3.107   1.606   2.569  1.00  0.00           C  
HETATM   28  C25 UNL     1       3.831   1.005   1.553  1.00  0.00           C  
HETATM   29  O4  UNL     1       5.154   1.344   1.297  1.00  0.00           O  
HETATM   30  H1  UNL     1       6.467  -0.953  -1.253  1.00  0.00           H  
HETATM   31  H2  UNL     1       6.894   0.770  -0.724  1.00  0.00           H  
HETATM   32  H3  UNL     1       7.303   0.156  -2.345  1.00  0.00           H  
HETATM   33  H4  UNL     1       5.561   0.921  -4.187  1.00  0.00           H  
HETATM   34  H5  UNL     1       4.205   1.894  -3.460  1.00  0.00           H  
HETATM   35  H6  UNL     1       5.873   2.336  -3.047  1.00  0.00           H  
HETATM   36  H7  UNL     1       3.136   0.627  -1.983  1.00  0.00           H  
HETATM   37  H8  UNL     1       4.907  -0.972   0.049  1.00  0.00           H  
HETATM   38  H9  UNL     1       3.331  -1.513  -0.595  1.00  0.00           H  
HETATM   39  H10 UNL     1       1.365  -1.042   0.454  1.00  0.00           H  
HETATM   40  H11 UNL     1      -0.718   0.847   2.888  1.00  0.00           H  
HETATM   41  H12 UNL     1       0.599  -1.694   3.330  1.00  0.00           H  
HETATM   42  H13 UNL     1      -0.758  -0.916   4.281  1.00  0.00           H  
HETATM   43  H14 UNL     1      -3.727  -3.464   2.361  1.00  0.00           H  
HETATM   44  H15 UNL     1      -5.466  -2.832   0.650  1.00  0.00           H  
HETATM   45  H16 UNL     1      -1.979   1.198  -0.669  1.00  0.00           H  
HETATM   46  H17 UNL     1      -3.645   1.870  -2.344  1.00  0.00           H  
HETATM   47  H18 UNL     1      -6.871   1.027  -0.820  1.00  0.00           H  
HETATM   48  H19 UNL     1      -6.859   1.392  -2.599  1.00  0.00           H  
HETATM   49  H20 UNL     1      -5.830   2.312  -1.457  1.00  0.00           H  
HETATM   50  H21 UNL     1      -6.257  -0.700  -3.351  1.00  0.00           H  
HETATM   51  H22 UNL     1      -4.480  -0.995  -3.553  1.00  0.00           H  
HETATM   52  H23 UNL     1      -5.256   0.621  -4.040  1.00  0.00           H  
HETATM   53  H24 UNL     1       1.212   1.742   3.628  1.00  0.00           H  
HETATM   54  H25 UNL     1       3.612   2.361   3.168  1.00  0.00           H  
HETATM   55  H26 UNL     1       5.659   2.036   1.825  1.00  0.00           H  
CONECT    1    2   30   31   32
CONECT    2    3    4    4
CONECT    3   33   34   35
CONECT    4    5   36
CONECT    5    6   37   38
CONECT    6    7    7   28
CONECT    7    8   39
CONECT    8    9   26   26
CONECT    9   10   19   40
CONECT   10   11   41   42
CONECT   11   12   12   13
CONECT   13   14   14   18
CONECT   14   15   43
CONECT   15   16   16   44
CONECT   16   17   25
CONECT   17   18   18   20
CONECT   18   19
CONECT   20   21   21   45
CONECT   21   22   46
CONECT   22   23   24   25
CONECT   23   47   48   49
CONECT   24   50   51   52
CONECT   26   27   53
CONECT   27   28   28   54
CONECT   28   29
CONECT   29   55
END

HMDB0041217
     RDKit          3D
Shinflavanone
 55 58  0  0  0  0  0  0  0  0999 V2000
    6.5146    0.1341   -1.5489 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2011    0.5854   -2.0773 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2294    1.4551   -3.2841 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0572    0.2417   -1.5167 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9230   -0.6213   -0.3101 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1885    0.0527    0.7996 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8556   -0.2782    1.0698 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1347    0.3202    2.0816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2861   -0.0466    2.3528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4113   -1.2299    3.2518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3938   -2.2448    2.7981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3471   -3.4065    3.2550 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4063   -1.9135    1.8353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5904   -2.6157    1.6881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5461   -2.2771    0.7560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3303   -1.1921   -0.0768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1629   -0.4910    0.0607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1982   -0.8327    1.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0280   -0.1417    1.1499 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9151    0.6616   -0.7997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8152    1.0179   -1.6984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1005    0.2998   -1.8934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2437    1.3039   -1.6901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2402   -0.2388   -3.3218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2527   -0.8029   -1.0336 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7935    1.2768    2.8315 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1074    1.6062    2.5689 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8312    1.0054    1.5530 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1536    1.3440    1.2969 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4670   -0.9530   -1.2533 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8938    0.7696   -0.7244 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3031    0.1556   -2.3453 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5606    0.9208   -4.1874 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2052    1.8943   -3.4598 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8731    2.3365   -3.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1365    0.6272   -1.9831 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9069   -0.9724    0.0489 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3315   -1.5131   -0.5953 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3645   -1.0422    0.4542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7184    0.8468    2.8882 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5993   -1.6942    3.3303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7580   -0.9160    4.2806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7269   -3.4641    2.3606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4659   -2.8316    0.6498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9788    1.1981   -0.6685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6453    1.8705   -2.3443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8711    1.0267   -0.8199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8591    1.3917   -2.5986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8299    2.3115   -1.4568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2571   -0.7002   -3.3514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4799   -0.9945   -3.5533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2564    0.6214   -4.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2117    1.7420    3.6281 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6120    2.3606    3.1679 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6594    2.0361    1.8253 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  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
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 17 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  1  0
  8 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 28  6  1  0
 19  9  1  0
 18 13  1  0
 25 16  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  5 37  1  0
  5 38  1  0
  7 39  1  0
  9 40  1  0
 10 41  1  0
 10 42  1  0
 14 43  1  0
 15 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
 26 53  1  0
 27 54  1  0
 29 55  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(2S)-4'-Hydroxy-3'-prenyl-6'',6''-dimethylpyrano[2'',3'':7,8]flavanone	HMDB

Chemical Formula

C₂₅H₂₆O₄

Average Molecular Weight

390.4715

Monoisotopic Molecular Weight

390.18310932

IUPAC Name

4-[4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl]-12,12-dimethyl-3,11-dioxatricyclo[8.4.0.0²,⁷]tetradeca-1(10),2(7),8,13-tetraen-6-one

Traditional Name

4-[4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl]-12,12-dimethyl-3,11-dioxatricyclo[8.4.0.0²,⁷]tetradeca-1(10),2(7),8,13-tetraen-6-one

CAS Registry Number

157414-03-4

SMILES

CC(C)=CCC1=CC(=CC=C1O)C1CC(=O)C2=C(O1)C1=C(OC(C)(C)C=C1)C=C2

InChI Identifier

InChI=1S/C25H26O4/c1-15(2)5-6-16-13-17(7-9-20(16)26)23-14-21(27)18-8-10-22-19(24(18)28-23)11-12-25(3,4)29-22/h5,7-13,23,26H,6,14H2,1-4H3

InChI Key

NEIURIYDQMKXIG-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
Pyranoflavonoid
4'-hydroxyflavonoid
Flavanone
Hydroxyflavonoid
Monohydroxyflavonoid
Pyranochromene
2,2-dimethyl-1-benzopyran
Chromone
Chromane
Benzopyran
1-benzopyran
Aryl alkyl ketone
Aryl ketone
Phenol
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Ketone
Organoheterocyclic compound
Oxacycle
Ether
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0041217)

Cellular substructure

Membrane (HMDB: HMDB0041217)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0041217)

Source

Exogenous

Food

Food (HMDB: HMDB0041217)

Tea

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Endogenous

Plant

Plant (HMDB: HMDB0041217)

Not Available

Nutrient (HMDB: HMDB0041217)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.02 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	0.0011 g/L	ALOGPS
logP	5.05	ALOGPS
logP	5.42	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	9.27	ChemAxon
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	55.76 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	115.96 m³·mol⁻¹	ChemAxon
Polarizability	44.38 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	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]+	195.601	31661259
DarkChem	[M-H]-	192.656	31661259
DeepCCS	[M+H]+	193.392	30932474
DeepCCS	[M-H]-	191.034	30932474
DeepCCS	[M-2H]-	224.898	30932474
DeepCCS	[M+Na]+	200.089	30932474
AllCCS	[M+H]+	200.4	32859911
AllCCS	[M+H-H2O]+	197.5	32859911
AllCCS	[M+NH4]+	203.1	32859911
AllCCS	[M+Na]+	203.9	32859911
AllCCS	[M-H]-	197.4	32859911
AllCCS	[M+Na-2H]-	197.5	32859911
AllCCS	[M+HCOO]-	197.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Shinflavanone	CC(C)=CCC1=CC(=CC=C1O)C1CC(=O)C2=C(O1)C1=C(OC(C)(C)C=C1)C=C2	4390.0	Standard polar	33892256
Shinflavanone	CC(C)=CCC1=CC(=CC=C1O)C1CC(=O)C2=C(O1)C1=C(OC(C)(C)C=C1)C=C2	3298.0	Standard non polar	33892256
Shinflavanone	CC(C)=CCC1=CC(=CC=C1O)C1CC(=O)C2=C(O1)C1=C(OC(C)(C)C=C1)C=C2	3378.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Shinflavanone,1TMS,isomer #1	CC(C)=CCC1=CC(C2CC(=O)C3=CC=C4OC(C)(C)C=CC4=C3O2)=CC=C1O[Si](C)(C)C	3248.4	Semi standard non polar	33892256
Shinflavanone,1TBDMS,isomer #1	CC(C)=CCC1=CC(C2CC(=O)C3=CC=C4OC(C)(C)C=CC4=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	3476.5	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Shinflavanone GC-MS (Non-derivatized) - 70eV, Positive	splash10-004l-2509000000-a138d90e118a32ee6b81	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Shinflavanone GC-MS (1 TMS) - 70eV, Positive	splash10-052b-5311900000-381ab37c204d150893b4	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Shinflavanone 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 - Shinflavanone 10V, Positive-QTOF	splash10-0006-1219000000-eaef7b9832a2db14074c	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Shinflavanone 20V, Positive-QTOF	splash10-0pi9-7539000000-bf8dcdfa010f9f2f6c86	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Shinflavanone 40V, Positive-QTOF	splash10-066r-9701000000-e33616c35c71ba0f8766	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Shinflavanone 10V, Negative-QTOF	splash10-000i-0009000000-55f1ccfb2e2a8879eec1	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Shinflavanone 20V, Negative-QTOF	splash10-000i-0019000000-c44e8d68f193e30a3021	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Shinflavanone 40V, Negative-QTOF	splash10-08mr-1948000000-d530db691b994e3d3518	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Shinflavanone 10V, Positive-QTOF	splash10-0006-0009000000-9b2c923cdb4ed81cca33	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Shinflavanone 20V, Positive-QTOF	splash10-0udm-0496000000-31ccfb13da873093e819	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Shinflavanone 40V, Positive-QTOF	splash10-0udi-0390000000-42f8c054d5124a943de8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Shinflavanone 10V, Negative-QTOF	splash10-000i-0009000000-2acd05eb790c910363d1	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Shinflavanone 20V, Negative-QTOF	splash10-0f79-0079000000-0fe3c98e0ff65630f235	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Shinflavanone 40V, Negative-QTOF	splash10-000i-0930000000-8ebeb9780684da7b569d	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

FDB021116

KNApSAcK ID

C00014227

Chemspider ID

8515809

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10340350

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1890571

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 Shinflavanone (HMDB0041217)

MOL for HMDB0041217 (Shinflavanone)

3D MOL for HMDB0041217 (Shinflavanone)

3D SDF for HMDB0041217 (Shinflavanone)

3D-SDF for HMDB0041217 (Shinflavanone)

PDB for HMDB0041217 (Shinflavanone)

3D PDB for HMDB0041217 (Shinflavanone)

SMILES for HMDB0041217 (Shinflavanone)

INCHI for HMDB0041217 (Shinflavanone)

Structure for HMDB0041217 (Shinflavanone)

3D Structure for HMDB0041217 (Shinflavanone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra