NP-MRD: Showing NP-Card for Cryptoflavin (NP0048616)

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Record Information

Version

2.0

Created at

2022-03-17 20:59:18 UTC

Updated at

2022-03-17 20:59:18 UTC

NP-MRD ID

NP0048616

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Cryptoflavin

Description

Cryptoflavin belongs to the class of organic compounds known as xanthophylls. These are carotenoids containing an oxygenated carotene backbone. Carotenes are characterized by the presence of two end-groups (mostly cyclohexene rings, but also cyclopentene rings or acyclic groups) linked by a long branched alkyl chain. Carotenes belonging form a subgroup of the carotenoids family. Xanthophylls arise by oxygenation of the carotene backbone. Cryptoflavin is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, Cryptoflavin has been detected, but not quantified in, a few different foods, such as citrus, fruits, and papaya. Cryptoflavin is found in Averrhoa carambola , Citrus cavaleriei, Citrus sinensis , Cladonia mitis, Diospyros kaki , Medicago spp., Prunus persica and Pteridium aquilinum. This could make cryptoflavin a potential biomarker for the consumption of these foods.

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 05061309232D          

 42 44  0  0  0  0            999 V2000
   -5.1212    5.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0587    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5962    7.2387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0712    4.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1681    2.9799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1075    2.9799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6270    7.3367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7085    6.8064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8371    0.2900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2962    4.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8837    3.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7712    5.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1212    4.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0587    3.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3587    5.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5962    5.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212    2.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8337    6.5242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2462    5.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3087    5.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3087    6.5242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5337    5.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6462    2.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0087    6.5242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4837    5.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7212    5.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0712    5.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4837    6.5242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5462    5.8098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 12 11  2  0  0  0  0
 16 11  1  0  0  0  0
 17 12  1  0  0  0  0
 18 13  2  0  0  0  0
 19 13  1  0  0  0  0
 20 14  2  0  0  0  0
 21 14  1  0  0  0  0
 23 22  2  0  0  0  0
 24 15  1  0  0  0  0
 25 15  1  0  0  0  0
 29  1  1  0  0  0  0
 29 16  2  0  0  0  0
 29 18  1  0  0  0  0
 30  2  1  0  0  0  0
 30 17  2  0  0  0  0
 30 20  1  0  0  0  0
 31  3  1  0  0  0  0
 31 19  2  0  0  0  0
 31 22  1  0  0  0  0
 32  4  1  0  0  0  0
 32 21  2  0  0  0  0
 33  5  1  0  0  0  0
 33 26  1  0  0  0  0
 34 26  1  0  0  0  0
 34 28  1  0  0  0  0
 35 23  1  0  0  0  0
 35 33  2  0  0  0  0
 36 27  1  0  0  0  0
 36 32  1  0  0  0  0
 37 27  2  0  0  0  0
 38  6  1  0  0  0  0
 38  7  1  0  0  0  0
 38 24  1  0  0  0  0
 38 37  1  0  0  0  0
 39  8  1  0  0  0  0
 39  9  1  0  0  0  0
 39 28  1  0  0  0  0
 39 35  1  0  0  0  0
 40 10  1  0  0  0  0
 40 25  1  0  0  0  0
 40 37  1  0  0  0  0
 41 34  1  0  0  0  0
 42 36  1  0  0  0  0
 42 40  1  0  0  0  0
M  END


  Mrv0541 05061309232D          

 42 44  0  0  0  0            999 V2000
   -5.1212    5.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0587    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5962    7.2387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0712    4.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1681    2.9799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1075    2.9799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6270    7.3367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7085    6.8064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8371    0.2900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2962    4.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8837    3.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7712    5.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1212    4.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0587    3.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3587    5.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5962    5.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212    2.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8337    6.5242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2462    5.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3087    5.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3087    6.5242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5337    5.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6462    2.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0087    6.5242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4837    5.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7212    5.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0712    5.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4837    6.5242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5462    5.8098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 12 11  2  0  0  0  0
 16 11  1  0  0  0  0
 17 12  1  0  0  0  0
 18 13  2  0  0  0  0
 19 13  1  0  0  0  0
 20 14  2  0  0  0  0
 21 14  1  0  0  0  0
 23 22  2  0  0  0  0
 24 15  1  0  0  0  0
 25 15  1  0  0  0  0
 29  1  1  0  0  0  0
 29 16  2  0  0  0  0
 29 18  1  0  0  0  0
 30  2  1  0  0  0  0
 30 17  2  0  0  0  0
 30 20  1  0  0  0  0
 31  3  1  0  0  0  0
 31 19  2  0  0  0  0
 31 22  1  0  0  0  0
 32  4  1  0  0  0  0
 32 21  2  0  0  0  0
 33  5  1  0  0  0  0
 33 26  1  0  0  0  0
 34 26  1  0  0  0  0
 34 28  1  0  0  0  0
 35 23  1  0  0  0  0
 35 33  2  0  0  0  0
 36 27  1  0  0  0  0
 36 32  1  0  0  0  0
 37 27  2  0  0  0  0
 38  6  1  0  0  0  0
 38  7  1  0  0  0  0
 38 24  1  0  0  0  0
 38 37  1  0  0  0  0
 39  8  1  0  0  0  0
 39  9  1  0  0  0  0
 39 28  1  0  0  0  0
 39 35  1  0  0  0  0
 40 10  1  0  0  0  0
 40 25  1  0  0  0  0
 40 37  1  0  0  0  0
 41 34  1  0  0  0  0
 42 36  1  0  0  0  0
 42 40  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0048616

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C(\C=C\C=C(/C)\C=C\C1=C(C)CC(O)CC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)C1OC2(C)CCCC(C)(C)C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C40H56O2/c1-29(18-13-19-31(3)22-23-35-33(5)26-34(41)28-39(35,8)9)16-11-12-17-30(2)20-14-21-32(4)36-27-37-38(6,7)24-15-25-40(37,10)42-36/h11-14,16-23,27,34,36,41H,15,24-26,28H2,1-10H3/b12-11+,18-13+,20-14+,23-22+,29-16+,30-17+,31-19+,32-21+

> <INCHI_KEY>
WEJIOGMJJWSQFC-NNAJIMERSA-N

> <FORMULA>
C40H56O2

> <MOLECULAR_WEIGHT>
568.8714

> <EXACT_MASS>
568.428031036

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
73.32735360648499

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[(1E,3E,5E,7E,9E,11E,13E,15E)-16-(4,4,7a-trimethyl-2,4,5,6,7,7a-hexahydro-1-benzofuran-2-yl)-3,7,12-trimethylheptadeca-1,3,5,7,9,11,13,15-octaen-1-yl]-3,5,5-trimethylcyclohex-3-en-1-ol

> <ALOGPS_LOGP>
9.03

> <JCHEM_LOGP>
8.992488524666665

> <ALOGPS_LOGS>
-6.07

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.907213404525137

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0894999613387033

> <JCHEM_POLAR_SURFACE_AREA>
29.46

> <JCHEM_REFRACTIVITY>
191.8878

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.81e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(1E,3E,5E,7E,9E,11E,13E,15E)-16-(4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-2-yl)-3,7,12-trimethylheptadeca-1,3,5,7,9,11,13,15-octaen-1-yl]-3,5,5-trimethylcyclohex-3-en-1-ol

> <JCHEM_VEBER_RULE>
1

$$$$

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      -9.560  10.845   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.710   4.176   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -14.180  13.512   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.090   1.509   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -18.800   8.177   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.914   5.562   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.934   5.562   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -19.837  13.695   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -18.123  12.705   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.429   0.541   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -8.020   8.177   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -7.250   6.844   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -12.640  10.845   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.630   4.176   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.258   2.073   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -9.560   8.177   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.710   6.844   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -11.870   9.511   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -14.180  10.845   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.400   5.510   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.090   4.176   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -16.490  12.179   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -17.260  10.845   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.258   3.613   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.924   1.303   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -21.110   9.511   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.126   4.089   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -21.110  12.179   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -10.330   9.511   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -4.940   5.510   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -14.950  12.179   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.320   2.843   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -19.570   9.511   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -21.880  10.845   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -18.800  10.845   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.220   2.843   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       3.590   3.613   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.924   4.383   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -19.570  12.179   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       3.590   2.073   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0     -23.420  10.845   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       2.126   1.597   0.000  0.00  0.00           O+0
CONECT    1   29                                                            
CONECT    2   30                                                            
CONECT    3   31                                                            
CONECT    4   32                                                            
CONECT    5   33                                                            
CONECT    6   38                                                            
CONECT    7   38                                                            
CONECT    8   39                                                            
CONECT    9   39                                                            
CONECT   10   40                                                            
CONECT   11   12   16                                                       
CONECT   12   11   17                                                       
CONECT   13   18   19                                                       
CONECT   14   20   21                                                       
CONECT   15   24   25                                                       
CONECT   16   11   29                                                       
CONECT   17   12   30                                                       
CONECT   18   13   29                                                       
CONECT   19   13   31                                                       
CONECT   20   14   30                                                       
CONECT   21   14   32                                                       
CONECT   22   23   31                                                       
CONECT   23   22   35                                                       
CONECT   24   15   38                                                       
CONECT   25   15   40                                                       
CONECT   26   33   34                                                       
CONECT   27   36   37                                                       
CONECT   28   34   39                                                       
CONECT   29    1   16   18                                                  
CONECT   30    2   17   20                                                  
CONECT   31    3   19   22                                                  
CONECT   32    4   21   36                                                  
CONECT   33    5   26   35                                                  
CONECT   34   26   28   41                                                  
CONECT   35   23   33   39                                                  
CONECT   36   27   32   42                                                  
CONECT   37   27   38   40                                                  
CONECT   38    6    7   24   37                                             
CONECT   39    8    9   28   35                                             
CONECT   40   10   25   37   42                                             
CONECT   41   34                                                            
CONECT   42   36   40                                                       
MASTER        0    0    0    0    0    0    0    0   42    0   88    0
END

View in JSmol

Synonyms

Value	Source
5,8-Epoxy-5,8-dihydro-b,b-caroten-3-ol	HMDB
Cryptoxanthin 5,8-epoxide	HMDB

Chemical Formula

C₄₀H₅₆O₂

Average Mass

568.8714 Da

Monoisotopic Mass

568.42803 Da

IUPAC Name

4-[(1E,3E,5E,7E,9E,11E,13E,15E)-16-(4,4,7a-trimethyl-2,4,5,6,7,7a-hexahydro-1-benzofuran-2-yl)-3,7,12-trimethylheptadeca-1,3,5,7,9,11,13,15-octaen-1-yl]-3,5,5-trimethylcyclohex-3-en-1-ol

Traditional Name

4-[(1E,3E,5E,7E,9E,11E,13E,15E)-16-(4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-2-yl)-3,7,12-trimethylheptadeca-1,3,5,7,9,11,13,15-octaen-1-yl]-3,5,5-trimethylcyclohex-3-en-1-ol

CAS Registry Number

30311-63-8

SMILES

C\C(\C=C\C=C(/C)\C=C\C1=C(C)CC(O)CC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)C1OC2(C)CCCC(C)(C)C2=C1

InChI Identifier

InChI=1S/C40H56O2/c1-29(18-13-19-31(3)22-23-35-33(5)26-34(41)28-39(35,8)9)16-11-12-17-30(2)20-14-21-32(4)36-27-37-38(6,7)24-15-25-40(37,10)42-36/h11-14,16-23,27,34,36,41H,15,24-26,28H2,1-10H3/b12-11+,18-13+,20-14+,23-22+,29-16+,30-17+,31-19+,32-21+

InChI Key

WEJIOGMJJWSQFC-NNAJIMERSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Averrhoa carambola	Plant	KNApSAcK
Carica papaya L.	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Citrus ichangensis	LOTUS Database	35616633
Citrus X sinensis (L.) Osbeck (pro. sp.)	Plant	KNApSAcK
Cladonia mitis	LOTUS Database	35616633
Diospyros kaki	Plant	KNApSAcK
Medicago spp.	Plant	KNApSAcK
Prunus persica	Plant	KNApSAcK
Pteridium aquilinum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as xanthophylls. These are carotenoids containing an oxygenated carotene backbone. Carotenes are characterized by the presence of two end-groups (mostly cyclohexene rings, but also cyclopentene rings or acyclic groups) linked by a long branched alkyl chain. Carotenes belonging form a subgroup of the carotenoids family. Xanthophylls arise by oxygenation of the carotene backbone.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Tetraterpenoids

Direct Parent

Xanthophylls

Alternative Parents

Substituents

Xanthophyll
Benzofuran
Dihydrofuran
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Ether
Dialkyl ether
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	9.03	ALOGPS
logP	8.99	ChemAxon
logS	-6.1	ALOGPS
pKa (Strongest Acidic)	18.91	ChemAxon
pKa (Strongest Basic)	-1.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	29.46 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	191.89 m³·mol⁻¹	ChemAxon
Polarizability	73.33 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0036870

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB015825

KNApSAcK ID

Not Available

Chemspider ID

4525635

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5376350

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Cryptoflavin (NP0048616)

MOL for NP0048616 (Cryptoflavin)

3D MOL for NP0048616 (Cryptoflavin)

3D SDF for NP0048616 (Cryptoflavin)

3D-SDF for NP0048616 (Cryptoflavin)

PDB for NP0048616 (Cryptoflavin)

3D PDB for NP0048616 (Cryptoflavin)

SMILES for NP0048616 (Cryptoflavin)

INCHI for NP0048616 (Cryptoflavin)

Structure for NP0048616 (Cryptoflavin)

3D Structure for NP0048616 (Cryptoflavin)