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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:41:39 UTC

Update Date

2022-03-07 02:55:20 UTC

HMDB ID

HMDB0037444

Secondary Accession Numbers

HMDB37444

Metabolite Identification

Common Name

(S)-Cajaflavanone

Description

(S)-Cajaflavanone belongs to the class of organic compounds known as 6-prenylated flavanones. These are flavanones that features a C5-isoprenoid substituent at the 6-position. Thus, (S)-cajaflavanone is considered to be a flavonoid (S)-Cajaflavanone has been detected, but not quantified in, pigeon peas (Cajanus cajan) and pulses. This could make (S)-cajaflavanone a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on (S)-Cajaflavanone.

Structure

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


  Mrv0541 05061309472D          

 30 33  0  0  0  0            999 V2000
    5.0309    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2684    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0754   -0.1178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0754    0.9428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0309    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0809   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0309   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4434    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0809   -3.1599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0309    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  6  1  0  0  0  0
  9  7  2  0  0  0  0
 10  5  1  0  0  0  0
 12 11  2  0  0  0  0
 14  1  1  0  0  0  0
 14  2  1  0  0  0  0
 14  5  2  0  0  0  0
 15  6  2  0  0  0  0
 15  7  1  0  0  0  0
 16  8  2  0  0  0  0
 16  9  1  0  0  0  0
 17 10  1  0  0  0  0
 18 11  1  0  0  0  0
 19 13  1  0  0  0  0
 20 13  1  0  0  0  0
 20 15  1  0  0  0  0
 21 19  1  0  0  0  0
 22 17  2  0  0  0  0
 22 21  1  0  0  0  0
 23 17  1  0  0  0  0
 23 18  2  0  0  0  0
 24 18  1  0  0  0  0
 24 21  2  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 16  1  0  0  0  0
 27 19  2  0  0  0  0
 28 22  1  0  0  0  0
 29 20  1  0  0  0  0
 29 24  1  0  0  0  0
 30 23  1  0  0  0  0
 30 25  1  0  0  0  0
M  END

HMDB0037444
     RDKit          3D
(S)-Cajaflavanone
 56 59  0  0  0  0  0  0  0  0999 V2000
   -4.4633    2.8821    0.8867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6243    1.9006   -0.1919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6378    2.1532   -1.2459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9074    0.8125   -0.2585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8786    0.4958    0.7510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5476    0.2028    0.2110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7020    1.2192   -0.2586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1606    2.5089   -0.2033 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5347    0.9501   -0.7568 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9933   -0.3723   -0.8117 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1562   -1.3723   -0.3477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0954   -1.0984    0.1572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8928   -2.1572    0.6103 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4751   -3.4906    0.5849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4185   -4.3711   -0.2247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4216   -4.0820    1.9994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1166   -3.6952    0.0255 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6595   -2.7312   -0.4132 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2388   -0.6054   -1.3189 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1927    0.3598   -1.7026 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1016    0.7170   -0.5894 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5889   -0.2959    0.1911 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4382   -0.0125    1.2356 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8053    1.2883    1.5055 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6661    1.5230    2.5721 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3036    2.2935    0.7077 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4558    2.0127   -0.3353 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4579    1.5414   -2.2652 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4596    1.9657   -1.2390 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3812    3.1121   -0.7866 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4430    2.3951    1.8885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5101    3.4228    0.7375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2918    3.6334    0.8429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6219    2.3556   -0.7560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2900    3.0717   -1.7929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7036    1.3094   -1.9742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0241    0.0747   -1.0602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7710    1.3773    1.4529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2216   -0.3253    1.4450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7193    3.3162   -0.4957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4568   -4.2677    0.1063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0479   -5.4101   -0.1191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3495   -4.0401   -1.2749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3710   -3.9428    2.5269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2141   -5.1689    1.8475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5497   -3.6699    2.5348 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2516   -4.6971   -0.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6384   -2.9766   -0.8051 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8019   -0.0958   -2.5263 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3216   -1.3506    0.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8315   -0.8236    1.8641 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9788    2.4427    2.8307 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5991    3.3249    0.9279 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0994    2.8533   -0.9254 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8735    1.1740   -3.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0977    2.3630   -2.6160 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 14 17  1  0
 17 18  2  0
 10 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 20 28  1  0
 28 29  1  0
 29 30  2  0
 12  6  1  0
 27 21  1  0
 29  9  1  0
 18 11  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  3 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  5 38  1  0
  5 39  1  0
  8 40  1  0
 15 41  1  0
 15 42  1  0
 15 43  1  0
 16 44  1  0
 16 45  1  0
 16 46  1  0
 17 47  1  0
 18 48  1  0
 20 49  1  0
 22 50  1  0
 23 51  1  0
 25 52  1  0
 26 53  1  0
 27 54  1  0
 28 55  1  0
 28 56  1  0
M  END


  Mrv0541 05061309472D          

 30 33  0  0  0  0            999 V2000
    5.0309    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2684    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0754   -0.1178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0754    0.9428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0309    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0809   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0309   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4434    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0809   -3.1599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0309    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  6  1  0  0  0  0
  9  7  2  0  0  0  0
 10  5  1  0  0  0  0
 12 11  2  0  0  0  0
 14  1  1  0  0  0  0
 14  2  1  0  0  0  0
 14  5  2  0  0  0  0
 15  6  2  0  0  0  0
 15  7  1  0  0  0  0
 16  8  2  0  0  0  0
 16  9  1  0  0  0  0
 17 10  1  0  0  0  0
 18 11  1  0  0  0  0
 19 13  1  0  0  0  0
 20 13  1  0  0  0  0
 20 15  1  0  0  0  0
 21 19  1  0  0  0  0
 22 17  2  0  0  0  0
 22 21  1  0  0  0  0
 23 17  1  0  0  0  0
 23 18  2  0  0  0  0
 24 18  1  0  0  0  0
 24 21  2  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 16  1  0  0  0  0
 27 19  2  0  0  0  0
 28 22  1  0  0  0  0
 29 20  1  0  0  0  0
 29 24  1  0  0  0  0
 30 23  1  0  0  0  0
 30 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037444

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)=CCC1=C(O)C2=C(OC(CC2=O)C2=CC=C(O)C=C2)C2=C1OC(C)(C)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C25H26O5/c1-14(2)5-10-17-22(28)21-19(27)13-20(15-6-8-16(26)9-7-15)29-24(21)18-11-12-25(3,4)30-23(17)18/h5-9,11-12,20,26,28H,10,13H2,1-4H3

> <INCHI_KEY>
TXWYWZHIUMRYOS-UHFFFAOYSA-N

> <FORMULA>
C25H26O5

> <MOLECULAR_WEIGHT>
406.4709

> <EXACT_MASS>
406.178023942

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
45.59865607606241

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
8-hydroxy-4-(4-hydroxyphenyl)-12,12-dimethyl-9-(3-methylbut-2-en-1-yl)-3,11-dioxatricyclo[8.4.0.0²,⁷]tetradeca-1(10),2(7),8,13-tetraen-6-one

> <ALOGPS_LOGP>
4.66

> <JCHEM_LOGP>
5.7678637733333336

> <ALOGPS_LOGS>
-5.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.054235616444394

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.340028229573356

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9324243684774354

> <JCHEM_POLAR_SURFACE_AREA>
75.99000000000001

> <JCHEM_REFRACTIVITY>
117.94509999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.70e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cajaflavanone

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0037444
     RDKit          3D
(S)-Cajaflavanone
 56 59  0  0  0  0  0  0  0  0999 V2000
   -4.4633    2.8821    0.8867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6243    1.9006   -0.1919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6378    2.1532   -1.2459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9074    0.8125   -0.2585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8786    0.4958    0.7510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5476    0.2028    0.2110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7020    1.2192   -0.2586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1606    2.5089   -0.2033 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5347    0.9501   -0.7568 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9933   -0.3723   -0.8117 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1562   -1.3723   -0.3477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0954   -1.0984    0.1572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8928   -2.1572    0.6103 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4751   -3.4906    0.5849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4185   -4.3711   -0.2247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4216   -4.0820    1.9994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1166   -3.6952    0.0255 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6595   -2.7312   -0.4132 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2388   -0.6054   -1.3189 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1927    0.3598   -1.7026 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1016    0.7170   -0.5894 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5889   -0.2959    0.1911 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4382   -0.0125    1.2356 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8053    1.2883    1.5055 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6661    1.5230    2.5721 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3036    2.2935    0.7077 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4558    2.0127   -0.3353 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4579    1.5414   -2.2652 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4596    1.9657   -1.2390 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3812    3.1121   -0.7866 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4430    2.3951    1.8885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5101    3.4228    0.7375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2918    3.6334    0.8429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6219    2.3556   -0.7560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2900    3.0717   -1.7929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7036    1.3094   -1.9742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0241    0.0747   -1.0602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7710    1.3773    1.4529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2216   -0.3253    1.4450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7193    3.3162   -0.4957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4568   -4.2677    0.1063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0479   -5.4101   -0.1191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3495   -4.0401   -1.2749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3710   -3.9428    2.5269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2141   -5.1689    1.8475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5497   -3.6699    2.5348 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2516   -4.6971   -0.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6384   -2.9766   -0.8051 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8019   -0.0958   -2.5263 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3216   -1.3506    0.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8315   -0.8236    1.8641 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9788    2.4427    2.8307 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5991    3.3249    0.9279 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0994    2.8533   -0.9254 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8735    1.1740   -3.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0977    2.3630   -2.6160 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 14 17  1  0
 17 18  2  0
 10 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 20 28  1  0
 28 29  1  0
 29 30  2  0
 12  6  1  0
 27 21  1  0
 29  9  1  0
 18 11  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  3 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  5 38  1  0
  5 39  1  0
  8 40  1  0
 15 41  1  0
 15 42  1  0
 15 43  1  0
 16 44  1  0
 16 45  1  0
 16 46  1  0
 17 47  1  0
 18 48  1  0
 20 49  1  0
 22 50  1  0
 23 51  1  0
 25 52  1  0
 26 53  1  0
 27 54  1  0
 28 55  1  0
 28 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       9.391   7.438   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.701   6.105   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.341  -0.220   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.341   1.760   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.391   4.771   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.921  -1.897   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.231  -3.231   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.151  -3.231   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.461  -4.565   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.851   4.771   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.851  -0.564   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.391  -0.564   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.461   0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.161   6.105   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.461  -1.897   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.921  -4.565   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.081   3.437   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.081   0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.231   2.104   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.231  -0.564   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.771   2.104   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.541   3.437   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.851   2.104   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.541   0.770   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.161   0.770   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       0.151  -5.898   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       2.461   3.437   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       4.771   4.771   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       4.771  -0.564   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       9.391   2.104   0.000  0.00  0.00           O+0
CONECT    1   14                                                            
CONECT    2   14                                                            
CONECT    3   25                                                            
CONECT    4   25                                                            
CONECT    5   10   14                                                       
CONECT    6    8   15                                                       
CONECT    7    9   15                                                       
CONECT    8    6   16                                                       
CONECT    9    7   16                                                       
CONECT   10    5   17                                                       
CONECT   11   12   18                                                       
CONECT   12   11   25                                                       
CONECT   13   19   20                                                       
CONECT   14    1    2    5                                                  
CONECT   15    6    7   20                                                  
CONECT   16    8    9   26                                                  
CONECT   17   10   22   23                                                  
CONECT   18   11   23   24                                                  
CONECT   19   13   21   27                                                  
CONECT   20   13   15   29                                                  
CONECT   21   19   22   24                                                  
CONECT   22   17   21   28                                                  
CONECT   23   17   18   30                                                  
CONECT   24   18   21   29                                                  
CONECT   25    3    4   12   30                                             
CONECT   26   16                                                            
CONECT   27   19                                                            
CONECT   28   22                                                            
CONECT   29   20   24                                                       
CONECT   30   23   25                                                       
MASTER        0    0    0    0    0    0    0    0   30    0   66    0
END

COMPND    HMDB0037444
HETATM    1  C1  UNL     1      -4.463   2.882   0.887  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.624   1.901  -0.192  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.638   2.153  -1.246  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.907   0.812  -0.259  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.879   0.496   0.751  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.548   0.203   0.211  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.702   1.219  -0.259  1.00  0.00           C  
HETATM    8  O1  UNL     1      -1.161   2.509  -0.203  1.00  0.00           O  
HETATM    9  C8  UNL     1       0.535   0.950  -0.757  1.00  0.00           C  
HETATM   10  C9  UNL     1       0.993  -0.372  -0.812  1.00  0.00           C  
HETATM   11  C10 UNL     1       0.156  -1.372  -0.348  1.00  0.00           C  
HETATM   12  C11 UNL     1      -1.095  -1.098   0.157  1.00  0.00           C  
HETATM   13  O2  UNL     1      -1.893  -2.157   0.610  1.00  0.00           O  
HETATM   14  C12 UNL     1      -1.475  -3.491   0.585  1.00  0.00           C  
HETATM   15  C13 UNL     1      -2.419  -4.371  -0.225  1.00  0.00           C  
HETATM   16  C14 UNL     1      -1.422  -4.082   1.999  1.00  0.00           C  
HETATM   17  C15 UNL     1      -0.117  -3.695   0.025  1.00  0.00           C  
HETATM   18  C16 UNL     1       0.660  -2.731  -0.413  1.00  0.00           C  
HETATM   19  O3  UNL     1       2.239  -0.605  -1.319  1.00  0.00           O  
HETATM   20  C17 UNL     1       3.193   0.360  -1.703  1.00  0.00           C  
HETATM   21  C18 UNL     1       4.102   0.717  -0.589  1.00  0.00           C  
HETATM   22  C19 UNL     1       4.589  -0.296   0.191  1.00  0.00           C  
HETATM   23  C20 UNL     1       5.438  -0.013   1.236  1.00  0.00           C  
HETATM   24  C21 UNL     1       5.805   1.288   1.505  1.00  0.00           C  
HETATM   25  O4  UNL     1       6.666   1.523   2.572  1.00  0.00           O  
HETATM   26  C22 UNL     1       5.304   2.293   0.708  1.00  0.00           C  
HETATM   27  C23 UNL     1       4.456   2.013  -0.335  1.00  0.00           C  
HETATM   28  C24 UNL     1       2.458   1.541  -2.265  1.00  0.00           C  
HETATM   29  C25 UNL     1       1.460   1.966  -1.239  1.00  0.00           C  
HETATM   30  O5  UNL     1       1.381   3.112  -0.787  1.00  0.00           O  
HETATM   31  H1  UNL     1      -4.443   2.395   1.889  1.00  0.00           H  
HETATM   32  H2  UNL     1      -3.510   3.423   0.737  1.00  0.00           H  
HETATM   33  H3  UNL     1      -5.292   3.633   0.843  1.00  0.00           H  
HETATM   34  H4  UNL     1      -6.622   2.356  -0.756  1.00  0.00           H  
HETATM   35  H5  UNL     1      -5.290   3.072  -1.793  1.00  0.00           H  
HETATM   36  H6  UNL     1      -5.704   1.309  -1.974  1.00  0.00           H  
HETATM   37  H7  UNL     1      -4.024   0.075  -1.060  1.00  0.00           H  
HETATM   38  H8  UNL     1      -2.771   1.377   1.453  1.00  0.00           H  
HETATM   39  H9  UNL     1      -3.222  -0.325   1.445  1.00  0.00           H  
HETATM   40  H10 UNL     1      -0.719   3.316  -0.496  1.00  0.00           H  
HETATM   41  H11 UNL     1      -3.457  -4.268   0.106  1.00  0.00           H  
HETATM   42  H12 UNL     1      -2.048  -5.410  -0.119  1.00  0.00           H  
HETATM   43  H13 UNL     1      -2.350  -4.040  -1.275  1.00  0.00           H  
HETATM   44  H14 UNL     1      -2.371  -3.943   2.527  1.00  0.00           H  
HETATM   45  H15 UNL     1      -1.214  -5.169   1.847  1.00  0.00           H  
HETATM   46  H16 UNL     1      -0.550  -3.670   2.535  1.00  0.00           H  
HETATM   47  H17 UNL     1       0.252  -4.697  -0.022  1.00  0.00           H  
HETATM   48  H18 UNL     1       1.638  -2.977  -0.805  1.00  0.00           H  
HETATM   49  H19 UNL     1       3.802  -0.096  -2.526  1.00  0.00           H  
HETATM   50  H20 UNL     1       4.322  -1.351   0.012  1.00  0.00           H  
HETATM   51  H21 UNL     1       5.832  -0.824   1.864  1.00  0.00           H  
HETATM   52  H22 UNL     1       6.979   2.443   2.831  1.00  0.00           H  
HETATM   53  H23 UNL     1       5.599   3.325   0.928  1.00  0.00           H  
HETATM   54  H24 UNL     1       4.099   2.853  -0.925  1.00  0.00           H  
HETATM   55  H25 UNL     1       1.874   1.174  -3.138  1.00  0.00           H  
HETATM   56  H26 UNL     1       3.098   2.363  -2.616  1.00  0.00           H  
CONECT    1    2   31   32   33
CONECT    2    3    4    4
CONECT    3   34   35   36
CONECT    4    5   37
CONECT    5    6   38   39
CONECT    6    7    7   12
CONECT    7    8    9
CONECT    8   40
CONECT    9   10   10   29
CONECT   10   11   19
CONECT   11   12   12   18
CONECT   12   13
CONECT   13   14
CONECT   14   15   16   17
CONECT   15   41   42   43
CONECT   16   44   45   46
CONECT   17   18   18   47
CONECT   18   48
CONECT   19   20
CONECT   20   21   28   49
CONECT   21   22   22   27
CONECT   22   23   50
CONECT   23   24   24   51
CONECT   24   25   26
CONECT   25   52
CONECT   26   27   27   53
CONECT   27   54
CONECT   28   29   55   56
CONECT   29   30   30
END

HMDB0037444
     RDKit          3D
(S)-Cajaflavanone
 56 59  0  0  0  0  0  0  0  0999 V2000
   -4.4633    2.8821    0.8867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6243    1.9006   -0.1919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6378    2.1532   -1.2459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9074    0.8125   -0.2585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8786    0.4958    0.7510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5476    0.2028    0.2110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7020    1.2192   -0.2586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1606    2.5089   -0.2033 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5347    0.9501   -0.7568 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9933   -0.3723   -0.8117 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1562   -1.3723   -0.3477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0954   -1.0984    0.1572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8928   -2.1572    0.6103 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4751   -3.4906    0.5849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4185   -4.3711   -0.2247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4216   -4.0820    1.9994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1166   -3.6952    0.0255 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6595   -2.7312   -0.4132 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2388   -0.6054   -1.3189 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1927    0.3598   -1.7026 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1016    0.7170   -0.5894 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5889   -0.2959    0.1911 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4382   -0.0125    1.2356 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8053    1.2883    1.5055 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6661    1.5230    2.5721 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3036    2.2935    0.7077 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4558    2.0127   -0.3353 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4579    1.5414   -2.2652 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4596    1.9657   -1.2390 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3812    3.1121   -0.7866 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4430    2.3951    1.8885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5101    3.4228    0.7375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2918    3.6334    0.8429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6219    2.3556   -0.7560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2900    3.0717   -1.7929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7036    1.3094   -1.9742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0241    0.0747   -1.0602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7710    1.3773    1.4529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2216   -0.3253    1.4450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7193    3.3162   -0.4957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4568   -4.2677    0.1063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0479   -5.4101   -0.1191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3495   -4.0401   -1.2749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3710   -3.9428    2.5269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2141   -5.1689    1.8475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5497   -3.6699    2.5348 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2516   -4.6971   -0.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6384   -2.9766   -0.8051 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8019   -0.0958   -2.5263 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3216   -1.3506    0.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8315   -0.8236    1.8641 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9788    2.4427    2.8307 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5991    3.3249    0.9279 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0994    2.8533   -0.9254 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8735    1.1740   -3.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0977    2.3630   -2.6160 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 14 17  1  0
 17 18  2  0
 10 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 20 28  1  0
 28 29  1  0
 29 30  2  0
 12  6  1  0
 27 21  1  0
 29  9  1  0
 18 11  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  3 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  5 38  1  0
  5 39  1  0
  8 40  1  0
 15 41  1  0
 15 42  1  0
 15 43  1  0
 16 44  1  0
 16 45  1  0
 16 46  1  0
 17 47  1  0
 18 48  1  0
 20 49  1  0
 22 50  1  0
 23 51  1  0
 25 52  1  0
 26 53  1  0
 27 54  1  0
 28 55  1  0
 28 56  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₅H₂₆O₅

Average Molecular Weight

406.4709

Monoisotopic Molecular Weight

406.178023942

IUPAC Name

8-hydroxy-4-(4-hydroxyphenyl)-12,12-dimethyl-9-(3-methylbut-2-en-1-yl)-3,11-dioxatricyclo[8.4.0.0²,⁷]tetradeca-1(10),2(7),8,13-tetraen-6-one

Traditional Name

cajaflavanone

CAS Registry Number

68236-12-4

SMILES

CC(C)=CCC1=C(O)C2=C(OC(CC2=O)C2=CC=C(O)C=C2)C2=C1OC(C)(C)C=C2

InChI Identifier

InChI=1S/C25H26O5/c1-14(2)5-10-17-22(28)21-19(27)13-20(15-6-8-16(26)9-7-15)29-24(21)18-11-12-25(3,4)30-23(17)18/h5-9,11-12,20,26,28H,10,13H2,1-4H3

InChI Key

TXWYWZHIUMRYOS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 6-prenylated flavanones. These are flavanones that features a C5-isoprenoid substituent at the 6-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavans

Direct Parent

6-prenylated flavanones

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Flavanones (LMPK12140306 )

Ontology

Not Available

Pigeon pea (FooDB: FOOD00037)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	129 - 130 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0037 g/L	ALOGPS
logP	4.66	ALOGPS
logP	5.77	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	9.34	ChemAxon
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	75.99 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	117.95 m³·mol⁻¹	ChemAxon
Polarizability	45.6 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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]+	198.616	31661259
DarkChem	[M-H]-	194.183	31661259
DeepCCS	[M+H]+	196.742	30932474
DeepCCS	[M-H]-	194.384	30932474
DeepCCS	[M-2H]-	228.155	30932474
DeepCCS	[M+Na]+	203.357	30932474
AllCCS	[M+H]+	202.2	32859911
AllCCS	[M+H-H2O]+	199.5	32859911
AllCCS	[M+NH4]+	204.7	32859911
AllCCS	[M+Na]+	205.4	32859911
AllCCS	[M-H]-	201.2	32859911
AllCCS	[M+Na-2H]-	201.1	32859911
AllCCS	[M+HCOO]-	201.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(S)-Cajaflavanone	CC(C)=CCC1=C(O)C2=C(OC(CC2=O)C2=CC=C(O)C=C2)C2=C1OC(C)(C)C=C2	4337.0	Standard polar	33892256
(S)-Cajaflavanone	CC(C)=CCC1=C(O)C2=C(OC(CC2=O)C2=CC=C(O)C=C2)C2=C1OC(C)(C)C=C2	3527.7	Standard non polar	33892256
(S)-Cajaflavanone	CC(C)=CCC1=C(O)C2=C(OC(CC2=O)C2=CC=C(O)C=C2)C2=C1OC(C)(C)C=C2	3384.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(S)-Cajaflavanone,1TMS,isomer #1	CC(C)=CCC1=C2OC(C)(C)C=CC2=C2OC(C3=CC=C(O)C=C3)CC(=O)C2=C1O[Si](C)(C)C	3343.2	Semi standard non polar	33892256
(S)-Cajaflavanone,1TMS,isomer #2	CC(C)=CCC1=C(O)C2=C(OC(C3=CC=C(O[Si](C)(C)C)C=C3)CC2=O)C2=C1OC(C)(C)C=C2	3353.1	Semi standard non polar	33892256
(S)-Cajaflavanone,2TMS,isomer #1	CC(C)=CCC1=C2OC(C)(C)C=CC2=C2OC(C3=CC=C(O[Si](C)(C)C)C=C3)CC(=O)C2=C1O[Si](C)(C)C	3293.3	Semi standard non polar	33892256
(S)-Cajaflavanone,1TBDMS,isomer #1	CC(C)=CCC1=C2OC(C)(C)C=CC2=C2OC(C3=CC=C(O)C=C3)CC(=O)C2=C1O[Si](C)(C)C(C)(C)C	3560.5	Semi standard non polar	33892256
(S)-Cajaflavanone,1TBDMS,isomer #2	CC(C)=CCC1=C(O)C2=C(OC(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)CC2=O)C2=C1OC(C)(C)C=C2	3587.2	Semi standard non polar	33892256
(S)-Cajaflavanone,2TBDMS,isomer #1	CC(C)=CCC1=C2OC(C)(C)C=CC2=C2OC(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)CC(=O)C2=C1O[Si](C)(C)C(C)(C)C	3743.9	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 - (S)-Cajaflavanone GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-5309000000-c13df05b72a3747c0618	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (S)-Cajaflavanone GC-MS (2 TMS) - 70eV, Positive	splash10-000i-4830490000-718fef125f0beac00a1e	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (S)-Cajaflavanone 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 - (S)-Cajaflavanone 10V, Positive-QTOF	splash10-0a4i-1137900000-4af714b47ad741c0c0af	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-Cajaflavanone 20V, Positive-QTOF	splash10-066r-4569100000-ee9c54d4ef72aba95392	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-Cajaflavanone 40V, Positive-QTOF	splash10-01b9-5891000000-5f96f78abb6f6bf71a9b	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-Cajaflavanone 10V, Negative-QTOF	splash10-0a4i-0011900000-c5c735eec358ba8fbbd3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-Cajaflavanone 20V, Negative-QTOF	splash10-0a4i-2179800000-7d517e44a4c9662eed62	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-Cajaflavanone 40V, Negative-QTOF	splash10-00r6-2982000000-ffff69a4a22e06b530bc	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-Cajaflavanone 10V, Positive-QTOF	splash10-0a4i-0000900000-18eb98d75246f8994f01	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-Cajaflavanone 20V, Positive-QTOF	splash10-052s-0490600000-9bb9869e60babf74c6dc	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-Cajaflavanone 40V, Positive-QTOF	splash10-000i-0390000000-d79e89cddc3bab5f7cef	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-Cajaflavanone 10V, Negative-QTOF	splash10-0a4i-0000900000-4beb10611eb4ba114287	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-Cajaflavanone 20V, Negative-QTOF	splash10-0a4r-0090800000-4ab8e4ab689bb2240aee	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-Cajaflavanone 40V, Negative-QTOF	splash10-014i-0940000000-28275964e432b7c178a4	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

FDB016502

KNApSAcK ID

C00008249

Chemspider ID

24846397

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

42607935

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for (S)-Cajaflavanone (HMDB0037444)

MOL for HMDB0037444 ((S)-Cajaflavanone)

3D MOL for HMDB0037444 ((S)-Cajaflavanone)

3D SDF for HMDB0037444 ((S)-Cajaflavanone)

3D-SDF for HMDB0037444 ((S)-Cajaflavanone)

PDB for HMDB0037444 ((S)-Cajaflavanone)

3D PDB for HMDB0037444 ((S)-Cajaflavanone)

SMILES for HMDB0037444 ((S)-Cajaflavanone)

INCHI for HMDB0037444 ((S)-Cajaflavanone)

Structure for HMDB0037444 ((S)-Cajaflavanone)

3D Structure for HMDB0037444 ((S)-Cajaflavanone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra