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Showing metabocard for Citflavanone (HMDB0302551)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-23 18:38:54 UTC
Update Date2021-09-23 18:38:54 UTC
HMDB IDHMDB0302551
Secondary Accession NumbersNone
Metabolite Identification
Common NameCitflavanone
DescriptionCitflavanone is a member of the class of compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups. Citflavanone is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Citflavanone can be found in sweet orange, which makes citflavanone a potential biomarker for the consumption of this food product.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0302551 (Citflavanone)


  Mrv0541 02241221432D          

 21 22  0  0  0  0            999 V2000
    1.5395    0.4125    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
    2.3645    1.2375    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
    3.0789   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9355   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    0.4125    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
    4.4270    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895   -1.0164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  3  0  0  0  0
  2 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  3  0  0  0  0
M  END
Download

3D MOL for HMDB0302551 (Citflavanone)

HMDB0302551
     RDKit          3D
Citflavanone
 35 36  0  0  0  0  0  0  0  0999 V2000
   -0.2047   -2.5766    0.2621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0537   -1.2272   -0.4043 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0236   -1.5260   -1.8947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2551   -0.3869   -0.2075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2837   -0.8522    0.6026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4334   -0.0963    0.8182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5964    1.1325    0.2422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7567    1.8559    0.4810 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8778    3.0805   -0.1153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9721    4.1219   -0.6283 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5771    1.6026   -0.5655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4384    0.8400   -0.7713 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1985   -0.5927    0.0822 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9199    0.2779   -0.7251 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0838    0.8781   -0.2789 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5418    0.6131    0.9858 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6976    1.2111    1.4241 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4455    2.0662    0.6912 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1087    2.8022    0.0626 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8296   -0.2470    1.7837 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6586   -0.8578    1.3498 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7775   -3.0934    0.1197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3929   -2.5532    1.3283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0204   -3.1002   -0.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7843   -2.2943   -2.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2479   -0.6633   -2.5177 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9580   -2.0242   -2.1833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2574   -1.8062    1.1027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2267   -0.4882    1.4605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7115    2.5739   -1.0181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6917    1.2557   -1.4018 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5397    0.4771   -1.7368 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6098    1.5579   -0.9642 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2125   -0.4445    2.7896 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1766   -1.5164    2.0570 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  3  0
  7 11  1  0
 11 12  2  0
  2 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  3  0
 16 20  1  0
 20 21  2  0
 12  4  1  0
 21 13  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  3 25  1  0
  3 26  1  0
  3 27  1  0
  5 28  1  0
  6 29  1  0
 11 30  1  0
 12 31  1  0
 14 32  1  0
 15 33  1  0
 20 34  1  0
 21 35  1  0
M  END
Download

3D SDF for HMDB0302551 (Citflavanone)


  Mrv0541 02241221432D          

 21 22  0  0  0  0            999 V2000
    1.5395    0.4125    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
    2.3645    1.2375    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
    3.0789   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9355   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    0.4125    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
    4.4270    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895   -1.0164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  3  0  0  0  0
  2 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  3  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0302551

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)(C1=CC=C(OC#N)C=C1)C1=CC=C(OC#N)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H14N2O2/c1-17(2,13-3-7-15(8-4-13)20-11-18)14-5-9-16(10-6-14)21-12-19/h3-10H,1-2H3

> <INCHI_KEY>
AHZMUXQJTGRNHT-UHFFFAOYSA-N

> <FORMULA>
C17H14N2O2

> <MOLECULAR_WEIGHT>
278.3053

> <EXACT_MASS>
278.105527702

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
29.27106538101841

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{2-[4-(cyanooxy)phenyl]propan-2-yl}phenyl cyanate

> <ALOGPS_LOGP>
4.20

> <JCHEM_LOGP>
4.2977965199999995

> <ALOGPS_LOGS>
-4.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-5.435144967950147

> <JCHEM_POLAR_SURFACE_AREA>
66.03999999999999

> <JCHEM_REFRACTIVITY>
90.15750000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.64e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{2-[4-(cyanooxy)phenyl]propan-2-yl}phenyl cyanate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0302551 (Citflavanone)

HMDB0302551
     RDKit          3D
Citflavanone
 35 36  0  0  0  0  0  0  0  0999 V2000
   -0.2047   -2.5766    0.2621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0537   -1.2272   -0.4043 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0236   -1.5260   -1.8947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2551   -0.3869   -0.2075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2837   -0.8522    0.6026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4334   -0.0963    0.8182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5964    1.1325    0.2422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7567    1.8559    0.4810 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8778    3.0805   -0.1153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9721    4.1219   -0.6283 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5771    1.6026   -0.5655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4384    0.8400   -0.7713 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1985   -0.5927    0.0822 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9199    0.2779   -0.7251 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0838    0.8781   -0.2789 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5418    0.6131    0.9858 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6976    1.2111    1.4241 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4455    2.0662    0.6912 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1087    2.8022    0.0626 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8296   -0.2470    1.7837 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6586   -0.8578    1.3498 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7775   -3.0934    0.1197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3929   -2.5532    1.3283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0204   -3.1002   -0.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7843   -2.2943   -2.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2479   -0.6633   -2.5177 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9580   -2.0242   -2.1833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2574   -1.8062    1.1027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2267   -0.4882    1.4605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7115    2.5739   -1.0181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6917    1.2557   -1.4018 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5397    0.4771   -1.7368 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6098    1.5579   -0.9642 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2125   -0.4445    2.7896 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1766   -1.5164    2.0570 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  3  0
  7 11  1  0
 11 12  2  0
  2 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  3  0
 16 20  1  0
 20 21  2  0
 12  4  1  0
 21 13  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  3 25  1  0
  3 26  1  0
  3 27  1  0
  5 28  1  0
  6 29  1  0
 11 30  1  0
 12 31  1  0
 14 32  1  0
 15 33  1  0
 20 34  1  0
 21 35  1  0
M  END
Download

PDB for HMDB0302551 (Citflavanone)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.414   0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.414   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.414  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.747  -1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.747  -3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.414  -3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.080  -3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.080  -1.540   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       4.414  -5.390   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       3.080  -6.160   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       1.746  -6.930   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       5.954   0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.724   2.104   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.264   2.104   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.034   0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.264  -0.564   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.724  -0.564   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      10.574   0.770   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      11.344  -0.564   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0      12.114  -1.897   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3    4   13                                             
CONECT    3    2                                                            
CONECT    4    2    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   10                                                  
CONECT    8    7    9                                                       
CONECT    9    8    4                                                       
CONECT   10    7   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11                                                            
CONECT   13    2   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   19                                                  
CONECT   17   16   18                                                       
CONECT   18   17   13                                                       
CONECT   19   16   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   44    0
END
Download

3D PDB for HMDB0302551 (Citflavanone)

COMPND    HMDB0302551
HETATM    1  C1  UNL     1      -0.205  -2.577   0.262  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.054  -1.227  -0.404  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.024  -1.526  -1.895  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.255  -0.387  -0.208  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.284  -0.852   0.603  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.433  -0.096   0.818  1.00  0.00           C  
HETATM    7  C7  UNL     1      -3.596   1.133   0.242  1.00  0.00           C  
HETATM    8  O1  UNL     1      -4.757   1.856   0.481  1.00  0.00           O  
HETATM    9  C8  UNL     1      -4.878   3.080  -0.115  1.00  0.00           C  
HETATM   10  N1  UNL     1      -4.972   4.122  -0.628  1.00  0.00           N  
HETATM   11  C9  UNL     1      -2.577   1.603  -0.565  1.00  0.00           C  
HETATM   12  C10 UNL     1      -1.438   0.840  -0.771  1.00  0.00           C  
HETATM   13  C11 UNL     1       1.199  -0.593   0.082  1.00  0.00           C  
HETATM   14  C12 UNL     1       1.920   0.278  -0.725  1.00  0.00           C  
HETATM   15  C13 UNL     1       3.084   0.878  -0.279  1.00  0.00           C  
HETATM   16  C14 UNL     1       3.542   0.613   0.986  1.00  0.00           C  
HETATM   17  O2  UNL     1       4.698   1.211   1.424  1.00  0.00           O  
HETATM   18  C15 UNL     1       5.446   2.066   0.691  1.00  0.00           C  
HETATM   19  N2  UNL     1       6.109   2.802   0.063  1.00  0.00           N  
HETATM   20  C16 UNL     1       2.830  -0.247   1.784  1.00  0.00           C  
HETATM   21  C17 UNL     1       1.659  -0.858   1.350  1.00  0.00           C  
HETATM   22  H1  UNL     1       0.778  -3.093   0.120  1.00  0.00           H  
HETATM   23  H2  UNL     1      -0.393  -2.553   1.328  1.00  0.00           H  
HETATM   24  H3  UNL     1      -1.020  -3.100  -0.285  1.00  0.00           H  
HETATM   25  H4  UNL     1      -0.784  -2.294  -2.077  1.00  0.00           H  
HETATM   26  H5  UNL     1      -0.248  -0.663  -2.518  1.00  0.00           H  
HETATM   27  H6  UNL     1       0.958  -2.024  -2.183  1.00  0.00           H  
HETATM   28  H7  UNL     1      -2.257  -1.806   1.103  1.00  0.00           H  
HETATM   29  H8  UNL     1      -4.227  -0.488   1.460  1.00  0.00           H  
HETATM   30  H9  UNL     1      -2.711   2.574  -1.018  1.00  0.00           H  
HETATM   31  H10 UNL     1      -0.692   1.256  -1.402  1.00  0.00           H  
HETATM   32  H11 UNL     1       1.540   0.477  -1.737  1.00  0.00           H  
HETATM   33  H12 UNL     1       3.610   1.558  -0.964  1.00  0.00           H  
HETATM   34  H13 UNL     1       3.213  -0.444   2.790  1.00  0.00           H  
HETATM   35  H14 UNL     1       1.177  -1.516   2.057  1.00  0.00           H  
CONECT    1    2   22   23   24
CONECT    2    3    4   13
CONECT    3   25   26   27
CONECT    4    5    5   12
CONECT    5    6   28
CONECT    6    7    7   29
CONECT    7    8   11
CONECT    8    9
CONECT    9   10   10   10
CONECT   11   12   12   30
CONECT   12   31
CONECT   13   14   14   21
CONECT   14   15   32
CONECT   15   16   16   33
CONECT   16   17   20
CONECT   17   18
CONECT   18   19   19   19
CONECT   20   21   21   34
CONECT   21   35
END
Download

SMILES for HMDB0302551 (Citflavanone)

CC(C)(C1=CC=C(OC#N)C=C1)C1=CC=C(OC#N)C=C1
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INCHI for HMDB0302551 (Citflavanone)

InChI=1S/C17H14N2O2/c1-17(2,13-3-7-15(8-4-13)20-11-18)14-5-9-16(10-6-14)21-12-19/h3-10H,1-2H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
4-{2-[4-(cyanooxy)phenyl]propan-2-yl}phenyl cyanic acidGenerator
Chemical FormulaC17H14N2O2
Average Molecular Weight278.3053
Monoisotopic Molecular Weight278.105527702
IUPAC Name4-{2-[4-(cyanooxy)phenyl]propan-2-yl}phenyl cyanate
Traditional Name4-{2-[4-(cyanooxy)phenyl]propan-2-yl}phenyl cyanate
CAS Registry NumberNot Available
SMILES
CC(C)(C1=CC=C(OC#N)C=C1)C1=CC=C(OC#N)C=C1
InChI Identifier
InChI=1S/C17H14N2O2/c1-17(2,13-3-7-15(8-4-13)20-11-18)14-5-9-16(10-6-14)21-12-19/h3-10H,1-2H3
InChI KeyAHZMUXQJTGRNHT-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassDiphenylmethanes
Direct ParentDiphenylmethanes
Alternative Parents
Substituents
  • Diphenylmethane
  • Phenylpropane
  • Phenoxy compound
  • Organic cyanate
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP4.2ALOGPS
logP4.3ChemAxon
logS-4.8ALOGPS
pKa (Strongest Basic)-5.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area66.04 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity90.16 m³·mol⁻¹ChemAxon
Polarizability29.27 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+165.00332859911
AllCCS[M+H-H2O]+161.33132859911
AllCCS[M+Na]+169.39332859911
AllCCS[M+NH4]+168.41232859911
AllCCS[M-H]-167.77532859911
AllCCS[M+Na-2H]-167.04732859911
AllCCS[M+HCOO]-166.3832859911
DeepCCS[M+H]+164.0830932474
DeepCCS[M-H]-161.72230932474
DeepCCS[M-2H]-194.60830932474
DeepCCS[M+Na]+170.17330932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Citflavanone 10V, Positive-QTOFsplash10-004i-0090000000-c600bc7ac611ce5fee3e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Citflavanone 20V, Positive-QTOFsplash10-004i-0190000000-3d504633b3c42e7794fe2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Citflavanone 40V, Positive-QTOFsplash10-03di-2970000000-c384961b4c2f3282ab9b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Citflavanone 10V, Negative-QTOFsplash10-004i-0090000000-34ed1597aca66746eca62016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Citflavanone 20V, Negative-QTOFsplash10-004i-0090000000-e411c5f11a0650433baf2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Citflavanone 40V, Negative-QTOFsplash10-014i-4690000000-475d7b5278c368ee5a932016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Citflavanone 10V, Positive-QTOFsplash10-004i-0290000000-13c654ca0b25e6e8df8f2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Citflavanone 20V, Positive-QTOFsplash10-03y0-0920000000-e07a2ee699d2760bf87b2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Citflavanone 40V, Positive-QTOFsplash10-0api-0910000000-7fe3bde06da1e9e74db72021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Citflavanone 10V, Negative-QTOFsplash10-004i-0090000000-1d9854ec3b274e7638e72021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Citflavanone 20V, Negative-QTOFsplash10-004i-0190000000-a35205c283ca676dd7842021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Citflavanone 40V, Negative-QTOFsplash10-014i-7940000000-3a6ec4b155cef36d2f752021-10-21Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB005105
KNApSAcK IDNot Available
Chemspider ID64035
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound70872
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available