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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 20:04:25 UTC

Update Date

2022-03-07 02:54:22 UTC

HMDB ID

HMDB0035129

Secondary Accession Numbers

HMDB35129

Metabolite Identification

Common Name

Citrunobin

Description

Citrunobin belongs to the class of organic compounds known as 2'-hydroxychalcones. These are organic compounds containing chalcone skeleton that carries a hydroxyl group at the 2'-position. Thus, citrunobin is considered to be a flavonoid. Citrunobin has been detected, but not quantified in, citrus and sweet oranges (Citrus sinensis). This could make citrunobin a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Citrunobin.

Structure

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


  Mrv0541 05061308152D          

 26 28  0  0  0  0            999 V2000
   -0.0980    1.9192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4323    2.8377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    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
    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
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    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
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  4  1  0  0  0  0
  8  5  2  0  0  0  0
  9  6  2  0  0  0  0
 11 10  2  0  0  0  0
 13  4  2  0  0  0  0
 13  5  1  0  0  0  0
 13  6  1  0  0  0  0
 14  7  2  0  0  0  0
 14  8  1  0  0  0  0
 15 10  1  0  0  0  0
 16  9  1  0  0  0  0
 17 12  2  0  0  0  0
 18 12  1  0  0  0  0
 18 15  2  0  0  0  0
 19 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20 15  1  0  0  0  0
 20 19  2  0  0  0  0
 21  1  1  0  0  0  0
 21  2  1  0  0  0  0
 21 11  1  0  0  0  0
 22 14  1  0  0  0  0
 23 16  2  0  0  0  0
 24 17  1  0  0  0  0
 25  3  1  0  0  0  0
 25 18  1  0  0  0  0
 26 20  1  0  0  0  0
 26 21  1  0  0  0  0
M  END

HMDB0035129
     RDKit          3D
Citrunobin
 46 48  0  0  0  0  0  0  0  0999 V2000
   -5.6856   -0.0001   -3.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9081    0.2381   -1.8587 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5614   -0.0117   -1.8612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8758   -0.5008   -2.9394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5202   -0.7308   -2.8839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9259   -1.2249   -4.0280 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7546   -0.4804   -1.7226 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6495   -0.7513   -1.7833 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9844   -1.2150   -3.0054 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7825   -0.6784   -0.9497 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0686   -0.3348    0.2536 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4355   -0.3922    0.8148 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6111    0.0253    2.1353 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8571    0.0091    2.7558 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9622   -0.4286    2.0607 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2057   -0.4374    2.7003 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8090   -0.8427    0.7613 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5417   -0.8210    0.1466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4893    0.0053   -0.6785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8661    0.2525   -0.6955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5514    0.7652    0.4741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9070    1.0127    1.5796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4494    0.7702    1.6564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7261    2.0539    2.0522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2604   -0.1929    2.8268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8623    0.2870    0.4999 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0463   -1.0672   -3.0195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6132    0.6451   -2.9128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2100    0.2659   -3.9503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4516   -0.7051   -3.8473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4731   -1.4022   -4.8514 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7337   -1.0241   -1.4953 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2879    0.0082    0.8880 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7460    0.3697    2.6834 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9642    0.3385    3.7808 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7715    0.4054    2.6226 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6736   -1.1843    0.2209 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4871   -1.1549   -0.8613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6355    0.9474    0.4235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4203    1.4012    2.4744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9190    2.8243    1.2839 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3409    1.8848    2.2033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1702    2.3927    2.9988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9863    0.3582    3.7508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4498   -0.9301    2.6259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1934   -0.7498    3.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
  7 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
 20  3  1  0
 18 12  1  0
 26 19  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  6 31  1  0
 10 32  1  0
 11 33  1  0
 13 34  1  0
 14 35  1  0
 16 36  1  0
 17 37  1  0
 18 38  1  0
 21 39  1  0
 22 40  1  0
 24 41  1  0
 24 42  1  0
 24 43  1  0
 25 44  1  0
 25 45  1  0
 25 46  1  0
M  END


  Mrv0541 05061308152D          

 26 28  0  0  0  0            999 V2000
   -0.0980    1.9192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4323    2.8377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    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
    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
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    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
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  4  1  0  0  0  0
  8  5  2  0  0  0  0
  9  6  2  0  0  0  0
 11 10  2  0  0  0  0
 13  4  2  0  0  0  0
 13  5  1  0  0  0  0
 13  6  1  0  0  0  0
 14  7  2  0  0  0  0
 14  8  1  0  0  0  0
 15 10  1  0  0  0  0
 16  9  1  0  0  0  0
 17 12  2  0  0  0  0
 18 12  1  0  0  0  0
 18 15  2  0  0  0  0
 19 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20 15  1  0  0  0  0
 20 19  2  0  0  0  0
 21  1  1  0  0  0  0
 21  2  1  0  0  0  0
 21 11  1  0  0  0  0
 22 14  1  0  0  0  0
 23 16  2  0  0  0  0
 24 17  1  0  0  0  0
 25  3  1  0  0  0  0
 25 18  1  0  0  0  0
 26 20  1  0  0  0  0
 26 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035129

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C2C=CC(C)(C)OC2=C(C(=O)\C=C\C2=CC=C(O)C=C2)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H20O5/c1-21(2)11-10-15-18(25-3)12-17(24)19(20(15)26-21)16(23)9-6-13-4-7-14(22)8-5-13/h4-12,22,24H,1-3H3/b9-6+

> <INCHI_KEY>
RPGWAGOTDRYEAD-RMKNXTFCSA-N

> <FORMULA>
C21H20O5

> <MOLECULAR_WEIGHT>
352.3805

> <EXACT_MASS>
352.13107375

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
37.71456667948044

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-1-(7-hydroxy-5-methoxy-2,2-dimethyl-2H-chromen-8-yl)-3-(4-hydroxyphenyl)prop-2-en-1-one

> <ALOGPS_LOGP>
4.13

> <JCHEM_LOGP>
4.676146801999999

> <ALOGPS_LOGS>
-4.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.125843313869753

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.310100374594647

> <JCHEM_PKA_STRONGEST_BASIC>
-4.619333849965217

> <JCHEM_POLAR_SURFACE_AREA>
75.99000000000001

> <JCHEM_REFRACTIVITY>
101.69539999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.46e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
citrunobin

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0035129
     RDKit          3D
Citrunobin
 46 48  0  0  0  0  0  0  0  0999 V2000
   -5.6856   -0.0001   -3.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9081    0.2381   -1.8587 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5614   -0.0117   -1.8612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8758   -0.5008   -2.9394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5202   -0.7308   -2.8839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9259   -1.2249   -4.0280 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7546   -0.4804   -1.7226 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6495   -0.7513   -1.7833 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9844   -1.2150   -3.0054 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7825   -0.6784   -0.9497 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0686   -0.3348    0.2536 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4355   -0.3922    0.8148 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6111    0.0253    2.1353 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8571    0.0091    2.7558 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9622   -0.4286    2.0607 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2057   -0.4374    2.7003 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8090   -0.8427    0.7613 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5417   -0.8210    0.1466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4893    0.0053   -0.6785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8661    0.2525   -0.6955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5514    0.7652    0.4741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9070    1.0127    1.5796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4494    0.7702    1.6564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7261    2.0539    2.0522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2604   -0.1929    2.8268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8623    0.2870    0.4999 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0463   -1.0672   -3.0195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6132    0.6451   -2.9128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2100    0.2659   -3.9503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4516   -0.7051   -3.8473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4731   -1.4022   -4.8514 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7337   -1.0241   -1.4953 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2879    0.0082    0.8880 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7460    0.3697    2.6834 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9642    0.3385    3.7808 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7715    0.4054    2.6226 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6736   -1.1843    0.2209 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4871   -1.1549   -0.8613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6355    0.9474    0.4235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4203    1.4012    2.4744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9190    2.8243    1.2839 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3409    1.8848    2.2033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1702    2.3927    2.9988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9863    0.3582    3.7508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4498   -0.9301    2.6259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1934   -0.7498    3.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
  7 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
 20  3  1  0
 18 12  1  0
 26 19  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  6 31  1  0
 10 32  1  0
 11 33  1  0
 13 34  1  0
 14 35  1  0
 16 36  1  0
 17 37  1  0
 18 38  1  0
 21 39  1  0
 22 40  1  0
 24 41  1  0
 24 42  1  0
 24 43  1  0
 25 44  1  0
 25 45  1  0
 25 46  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      -0.183   3.583   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.807   5.297   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667  10.780   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334   8.470   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  11.550   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   9.240   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000  10.780   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -1.334  11.550   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       6.668   6.930   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       8.002   4.620   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       5.335   0.000   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
CONECT    1   21                                                            
CONECT    2   21                                                            
CONECT    3   25                                                            
CONECT    4    7   13                                                       
CONECT    5    8   13                                                       
CONECT    6    9   13                                                       
CONECT    7    4   14                                                       
CONECT    8    5   14                                                       
CONECT    9    6   16                                                       
CONECT   10   11   15                                                       
CONECT   11   10   21                                                       
CONECT   12   17   18                                                       
CONECT   13    4    5    6                                                  
CONECT   14    7    8   22                                                  
CONECT   15   10   18   20                                                  
CONECT   16    9   19   23                                                  
CONECT   17   12   19   24                                                  
CONECT   18   12   15   25                                                  
CONECT   19   16   17   20                                                  
CONECT   20   15   19   26                                                  
CONECT   21    1    2   11   26                                             
CONECT   22   14                                                            
CONECT   23   16                                                            
CONECT   24   17                                                            
CONECT   25    3   18                                                       
CONECT   26   20   21                                                       
MASTER        0    0    0    0    0    0    0    0   26    0   56    0
END

COMPND    HMDB0035129
HETATM    1  C1  UNL     1      -5.686  -0.000  -3.001  1.00  0.00           C  
HETATM    2  O1  UNL     1      -4.908   0.238  -1.859  1.00  0.00           O  
HETATM    3  C2  UNL     1      -3.561  -0.012  -1.861  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.876  -0.501  -2.939  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.520  -0.731  -2.884  1.00  0.00           C  
HETATM    6  O2  UNL     1      -0.926  -1.225  -4.028  1.00  0.00           O  
HETATM    7  C5  UNL     1      -0.755  -0.480  -1.723  1.00  0.00           C  
HETATM    8  C6  UNL     1       0.650  -0.751  -1.783  1.00  0.00           C  
HETATM    9  O3  UNL     1       0.984  -1.215  -3.005  1.00  0.00           O  
HETATM   10  C7  UNL     1       1.782  -0.678  -0.950  1.00  0.00           C  
HETATM   11  C8  UNL     1       2.069  -0.335   0.254  1.00  0.00           C  
HETATM   12  C9  UNL     1       3.436  -0.392   0.815  1.00  0.00           C  
HETATM   13  C10 UNL     1       3.611   0.025   2.135  1.00  0.00           C  
HETATM   14  C11 UNL     1       4.857   0.009   2.756  1.00  0.00           C  
HETATM   15  C12 UNL     1       5.962  -0.429   2.061  1.00  0.00           C  
HETATM   16  O4  UNL     1       7.206  -0.437   2.700  1.00  0.00           O  
HETATM   17  C13 UNL     1       5.809  -0.843   0.761  1.00  0.00           C  
HETATM   18  C14 UNL     1       4.542  -0.821   0.147  1.00  0.00           C  
HETATM   19  C15 UNL     1      -1.489   0.005  -0.678  1.00  0.00           C  
HETATM   20  C16 UNL     1      -2.866   0.253  -0.695  1.00  0.00           C  
HETATM   21  C17 UNL     1      -3.551   0.765   0.474  1.00  0.00           C  
HETATM   22  C18 UNL     1      -2.907   1.013   1.580  1.00  0.00           C  
HETATM   23  C19 UNL     1      -1.449   0.770   1.656  1.00  0.00           C  
HETATM   24  C20 UNL     1      -0.726   2.054   2.052  1.00  0.00           C  
HETATM   25  C21 UNL     1      -1.260  -0.193   2.827  1.00  0.00           C  
HETATM   26  O5  UNL     1      -0.862   0.287   0.500  1.00  0.00           O  
HETATM   27  H1  UNL     1      -6.046  -1.067  -3.019  1.00  0.00           H  
HETATM   28  H2  UNL     1      -6.613   0.645  -2.913  1.00  0.00           H  
HETATM   29  H3  UNL     1      -5.210   0.266  -3.950  1.00  0.00           H  
HETATM   30  H4  UNL     1      -3.452  -0.705  -3.847  1.00  0.00           H  
HETATM   31  H5  UNL     1      -1.473  -1.402  -4.851  1.00  0.00           H  
HETATM   32  H6  UNL     1       2.734  -1.024  -1.495  1.00  0.00           H  
HETATM   33  H7  UNL     1       1.288   0.008   0.888  1.00  0.00           H  
HETATM   34  H8  UNL     1       2.746   0.370   2.683  1.00  0.00           H  
HETATM   35  H9  UNL     1       4.964   0.339   3.781  1.00  0.00           H  
HETATM   36  H10 UNL     1       7.772   0.405   2.623  1.00  0.00           H  
HETATM   37  H11 UNL     1       6.674  -1.184   0.221  1.00  0.00           H  
HETATM   38  H12 UNL     1       4.487  -1.155  -0.861  1.00  0.00           H  
HETATM   39  H13 UNL     1      -4.635   0.947   0.423  1.00  0.00           H  
HETATM   40  H14 UNL     1      -3.420   1.401   2.474  1.00  0.00           H  
HETATM   41  H15 UNL     1      -0.919   2.824   1.284  1.00  0.00           H  
HETATM   42  H16 UNL     1       0.341   1.885   2.203  1.00  0.00           H  
HETATM   43  H17 UNL     1      -1.170   2.393   2.999  1.00  0.00           H  
HETATM   44  H18 UNL     1      -0.986   0.358   3.751  1.00  0.00           H  
HETATM   45  H19 UNL     1      -0.450  -0.930   2.626  1.00  0.00           H  
HETATM   46  H20 UNL     1      -2.193  -0.750   3.047  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3
CONECT    3    4    4   20
CONECT    4    5   30
CONECT    5    6    7    7
CONECT    6   31
CONECT    7    8   19
CONECT    8    9    9   10
CONECT   10   11   11   32
CONECT   11   12   33
CONECT   12   13   13   18
CONECT   13   14   34
CONECT   14   15   15   35
CONECT   15   16   17
CONECT   16   36
CONECT   17   18   18   37
CONECT   18   38
CONECT   19   20   20   26
CONECT   20   21
CONECT   21   22   22   39
CONECT   22   23   40
CONECT   23   24   25   26
CONECT   24   41   42   43
CONECT   25   44   45   46
END

HMDB0035129
     RDKit          3D
Citrunobin
 46 48  0  0  0  0  0  0  0  0999 V2000
   -5.6856   -0.0001   -3.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9081    0.2381   -1.8587 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5614   -0.0117   -1.8612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8758   -0.5008   -2.9394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5202   -0.7308   -2.8839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9259   -1.2249   -4.0280 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7546   -0.4804   -1.7226 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6495   -0.7513   -1.7833 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9844   -1.2150   -3.0054 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7825   -0.6784   -0.9497 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0686   -0.3348    0.2536 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4355   -0.3922    0.8148 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6111    0.0253    2.1353 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8571    0.0091    2.7558 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9622   -0.4286    2.0607 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2057   -0.4374    2.7003 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8090   -0.8427    0.7613 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5417   -0.8210    0.1466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4893    0.0053   -0.6785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8661    0.2525   -0.6955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5514    0.7652    0.4741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9070    1.0127    1.5796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4494    0.7702    1.6564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7261    2.0539    2.0522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2604   -0.1929    2.8268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8623    0.2870    0.4999 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0463   -1.0672   -3.0195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6132    0.6451   -2.9128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2100    0.2659   -3.9503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4516   -0.7051   -3.8473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4731   -1.4022   -4.8514 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7337   -1.0241   -1.4953 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2879    0.0082    0.8880 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7460    0.3697    2.6834 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9642    0.3385    3.7808 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7715    0.4054    2.6226 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6736   -1.1843    0.2209 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4871   -1.1549   -0.8613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6355    0.9474    0.4235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4203    1.4012    2.4744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9190    2.8243    1.2839 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3409    1.8848    2.2033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1702    2.3927    2.9988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9863    0.3582    3.7508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4498   -0.9301    2.6259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1934   -0.7498    3.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
  7 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
 20  3  1  0
 18 12  1  0
 26 19  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  6 31  1  0
 10 32  1  0
 11 33  1  0
 13 34  1  0
 14 35  1  0
 16 36  1  0
 17 37  1  0
 18 38  1  0
 21 39  1  0
 22 40  1  0
 24 41  1  0
 24 42  1  0
 24 43  1  0
 25 44  1  0
 25 45  1  0
 25 46  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₁H₂₀O₅

Average Molecular Weight

352.3805

Monoisotopic Molecular Weight

352.13107375

IUPAC Name

(2E)-1-(7-hydroxy-5-methoxy-2,2-dimethyl-2H-chromen-8-yl)-3-(4-hydroxyphenyl)prop-2-en-1-one

Traditional Name

citrunobin

CAS Registry Number

126026-23-1

SMILES

COC1=C2C=CC(C)(C)OC2=C(C(=O)\C=C\C2=CC=C(O)C=C2)C(O)=C1

InChI Identifier

InChI=1S/C21H20O5/c1-21(2)11-10-15-18(25-3)12-17(24)19(20(15)26-21)16(23)9-6-13-4-7-14(22)8-5-13/h4-12,22,24H,1-3H3/b9-6+

InChI Key

RPGWAGOTDRYEAD-RMKNXTFCSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2'-hydroxychalcones. These are organic compounds containing chalcone skeleton that carries a hydroxyl group at the 2'-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Linear 1,3-diarylpropanoids

Sub Class

Chalcones and dihydrochalcones

Direct Parent

2'-Hydroxychalcones

Alternative Parents

Substituents

2'-hydroxychalcone
Hydroxycinnamic acid or derivatives
2,2-dimethyl-1-benzopyran
Benzopyran
1-benzopyran
Anisole
Styrene
Aryl ketone
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Monocyclic benzene moiety
Benzenoid
Acryloyl-group
Enone
Vinylogous acid
Alpha,beta-unsaturated ketone
Ketone
Organoheterocyclic compound
Ether
Oxacycle
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Chalcones and dihydrochalcones (LMPK12120308 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0035129)
Cell membrane (HMDB: HMDB0035129)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0035129)

Source

Exogenous

Exogenous (HMDB: HMDB0035129)

Food

Food (HMDB: HMDB0035129)

Fruit

Citrus

Sweet orange (FooDB: FOOD00057)
Citrus (FooDB: FOOD00859)

Endogenous

Plant

Plant (HMDB: HMDB0035129)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0035129)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	182 - 184 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.8 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	0.0065 g/L	ALOGPS
logP	4.13	ALOGPS
logP	4.68	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	8.31	ChemAxon
pKa (Strongest Basic)	-4.6	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	4	ChemAxon
Refractivity	101.7 m³·mol⁻¹	ChemAxon
Polarizability	37.71 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	185.696	30932474
DeepCCS	[M-H]-	183.338	30932474
DeepCCS	[M-2H]-	216.968	30932474
DeepCCS	[M+Na]+	192.197	30932474
AllCCS	[M+H]+	186.4	32859911
AllCCS	[M+H-H2O]+	183.1	32859911
AllCCS	[M+NH4]+	189.5	32859911
AllCCS	[M+Na]+	190.4	32859911
AllCCS	[M-H]-	186.4	32859911
AllCCS	[M+Na-2H]-	186.2	32859911
AllCCS	[M+HCOO]-	186.1	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.	8.34 minutes	32390414
Predicted by Siyang on May 30, 2022	14.3269 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.01 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2827.4 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	259.9 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	192.1 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	168.4 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	186.8 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	763.5 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	628.1 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	124.3 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1450.3 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	506.8 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	1237.2 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	501.9 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	455.6 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	295.0 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	300.0 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	8.0 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Citrunobin	COC1=C2C=CC(C)(C)OC2=C(C(=O)\C=C\C2=CC=C(O)C=C2)C(O)=C1	4296.6	Standard polar	33892256
Citrunobin	COC1=C2C=CC(C)(C)OC2=C(C(=O)\C=C\C2=CC=C(O)C=C2)C(O)=C1	3153.4	Standard non polar	33892256
Citrunobin	COC1=C2C=CC(C)(C)OC2=C(C(=O)\C=C\C2=CC=C(O)C=C2)C(O)=C1	3339.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Citrunobin,1TMS,isomer #1	COC1=CC(O)=C(C(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2)C2=C1C=CC(C)(C)O2	3138.8	Semi standard non polar	33892256
Citrunobin,1TMS,isomer #2	COC1=CC(O[Si](C)(C)C)=C(C(=O)/C=C/C2=CC=C(O)C=C2)C2=C1C=CC(C)(C)O2	3151.8	Semi standard non polar	33892256
Citrunobin,2TMS,isomer #1	COC1=CC(O[Si](C)(C)C)=C(C(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2)C2=C1C=CC(C)(C)O2	3124.4	Semi standard non polar	33892256
Citrunobin,1TBDMS,isomer #1	COC1=CC(O)=C(C(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)C2=C1C=CC(C)(C)O2	3431.9	Semi standard non polar	33892256
Citrunobin,1TBDMS,isomer #2	COC1=CC(O[Si](C)(C)C(C)(C)C)=C(C(=O)/C=C/C2=CC=C(O)C=C2)C2=C1C=CC(C)(C)O2	3429.3	Semi standard non polar	33892256
Citrunobin,2TBDMS,isomer #1	COC1=CC(O[Si](C)(C)C(C)(C)C)=C(C(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)C2=C1C=CC(C)(C)O2	3702.9	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 - Citrunobin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0019-0539000000-45344f3e26c3f27f28c8	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Citrunobin GC-MS (2 TMS) - 70eV, Positive	splash10-00si-2124900000-09a322a5816f54cca540	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Citrunobin 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 - Citrunobin 10V, Positive-QTOF	splash10-0udi-0019000000-54df904dd8b0ba443683	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Citrunobin 20V, Positive-QTOF	splash10-0uej-1489000000-8fb8ff7727320f1d04c6	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Citrunobin 40V, Positive-QTOF	splash10-014i-4940000000-442c7d5abd3c42a88951	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Citrunobin 10V, Negative-QTOF	splash10-0udi-0139000000-c3a80286a0b15246e6e0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Citrunobin 20V, Negative-QTOF	splash10-0pb9-0696000000-182e0e99aa4a74479531	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Citrunobin 40V, Negative-QTOF	splash10-015i-0971000000-dd9b4aa1cd57c31d9080	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Citrunobin 10V, Negative-QTOF	splash10-0udi-0019000000-aef0c8bb9eddc1b1db0d	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Citrunobin 20V, Negative-QTOF	splash10-100r-0139000000-e1b5ffeeb29c4274b396	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Citrunobin 40V, Negative-QTOF	splash10-014i-3924000000-3c40558166dfabe3a86a	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Citrunobin 10V, Positive-QTOF	splash10-0udi-0009000000-5b03a45bfabd225b6c20	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Citrunobin 20V, Positive-QTOF	splash10-001i-0191000000-ebc78f4955c7965feae1	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Citrunobin 40V, Positive-QTOF	splash10-00ou-3962000000-05c300f2c9eadd69f5e9	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB013764

KNApSAcK ID

C00007098

Chemspider ID

24846002

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14542258

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1847851

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 Citrunobin (HMDB0035129)

MOL for HMDB0035129 (Citrunobin)

3D MOL for HMDB0035129 (Citrunobin)

3D SDF for HMDB0035129 (Citrunobin)

3D-SDF for HMDB0035129 (Citrunobin)

PDB for HMDB0035129 (Citrunobin)

3D PDB for HMDB0035129 (Citrunobin)

SMILES for HMDB0035129 (Citrunobin)

INCHI for HMDB0035129 (Citrunobin)

Structure for HMDB0035129 (Citrunobin)

3D Structure for HMDB0035129 (Citrunobin)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra