NP-MRD: Showing NP-Card for Alloxanthin (NP0048619)

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Record Information

Version

2.0

Created at

2022-03-17 20:59:21 UTC

Updated at

2022-03-17 20:59:21 UTC

NP-MRD ID

NP0048619

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Alloxanthin

Description

Alloxanthin, also known as cryptomonaxanthin or manixanthin, belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. Alloxanthin is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, Alloxanthin has been detected, but not quantified in, channel catfish and mollusks. Alloxanthin is found in Aplidium pliciferum, Asterias amurensis, Branchiostegus japonicus, Corbicula japonica , Corbicula sandai , Corydoras melanistius, Crassostrea gigas, Cryptomonas ovata, Gelliodes callista, Halocynthia roretzi, Hemiselmis virescens, Liobagrus reinii, Malapterurus electricus, Mytilus coruscus, Mytilus edulis , Paralithodes brevipes, Pecten jacobaeus, Pecten maximus , Pelteobagrus nudiceps , Plotosus lineatus , Rhinogobius brunneus, Silurus asotus , Silurus biwaensis , Silurus lithophilus and Silurus microdorsalis. This could make alloxanthin a potential biomarker for the consumption of these foods.

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 02241216442D          

 42 43  0  0  0  0            999 V2000
   -6.7903   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0756    0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3608   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6460    0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9312   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2164    0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5017   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7870    0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0721   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574    0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3574   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0721    0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7868   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5017    0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2164   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9312    0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6460   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3607    0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0756   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7917    0.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5065    0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2213   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2213   -1.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5065   -1.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7903   -1.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5079   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2227    0.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2227    1.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5079    1.4440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7917    1.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9196    0.9220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0933    0.9220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0742   -1.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9374   -1.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6460    1.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7870    1.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7868   -1.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6460   -1.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0768    1.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0947   -0.9220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9210   -0.9220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9374    1.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 21  1  0  0  0  0
  1 25  2  0  0  0  0
  2  3  3  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4 35  1  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
  8 36  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 37  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 38  1  0  0  0  0
 18 19  3  0  0  0  0
 19 20  1  0  0  0  0
 20 26  1  0  0  0  0
 20 30  2  0  0  0  0
 21 22  1  0  0  0  0
 21 31  1  0  0  0  0
 21 32  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 34  1  0  0  0  0
 24 25  1  0  0  0  0
 25 33  1  0  0  0  0
 26 27  1  0  0  0  0
 26 40  1  0  0  0  0
 26 41  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 42  1  0  0  0  0
 29 30  1  0  0  0  0
 30 39  1  0  0  0  0
M  END


  Mrv0541 02241216442D          

 42 43  0  0  0  0            999 V2000
   -6.7903   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0756    0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3608   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6460    0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9312   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2164    0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5017   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7870    0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0721   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574    0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3574   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0721    0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7868   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5017    0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2164   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9312    0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6460   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3607    0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0756   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7917    0.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5065    0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2213   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2213   -1.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5065   -1.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7903   -1.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5079   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2227    0.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2227    1.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5079    1.4440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7917    1.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9196    0.9220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0933    0.9220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0742   -1.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9374   -1.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6460    1.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7870    1.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7868   -1.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6460   -1.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0768    1.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0947   -0.9220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9210   -0.9220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9374    1.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 21  1  0  0  0  0
  1 25  2  0  0  0  0
  2  3  3  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4 35  1  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
  8 36  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 37  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 38  1  0  0  0  0
 18 19  3  0  0  0  0
 19 20  1  0  0  0  0
 20 26  1  0  0  0  0
 20 30  2  0  0  0  0
 21 22  1  0  0  0  0
 21 31  1  0  0  0  0
 21 32  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 34  1  0  0  0  0
 24 25  1  0  0  0  0
 25 33  1  0  0  0  0
 26 27  1  0  0  0  0
 26 40  1  0  0  0  0
 26 41  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 42  1  0  0  0  0
 29 30  1  0  0  0  0
 30 39  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0048619

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C(\C=C\C=C(/C)C#CC1=C(C)CC(O)CC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)C#CC1=C(C)CC(O)CC1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C40H52O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-20,35-36,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,29-15+,30-16+,31-19+,32-20+

> <INCHI_KEY>
DVICWXUADSCSLL-PJQROKOUSA-N

> <FORMULA>
C40H52O2

> <MOLECULAR_WEIGHT>
564.8397

> <EXACT_MASS>
564.396730908

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
73.35408222613984

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[(3E,5E,7E,9E,11E,13E,15E)-18-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15-heptaen-1,17-diyn-1-yl]-3,5,5-trimethylcyclohex-3-en-1-ol

> <ALOGPS_LOGP>
7.72

> <JCHEM_LOGP>
8.243900688666667

> <ALOGPS_LOGS>
-5.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.722741218451727

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.722741218451727

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8694429953852333

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
191.44040000000012

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.49e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(3E,5E,7E,9E,11E,13E,15E)-18-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15-heptaen-1,17-diyn-1-yl]-3,5,5-trimethylcyclohex-3-en-1-ol

> <JCHEM_VEBER_RULE>
0

$$$$

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     -12.675  -0.384   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -11.341   0.384   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -10.007  -0.384   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -8.673   0.384   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -7.338  -0.384   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.004   0.384   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.670  -0.384   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.336   0.384   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.001  -0.384   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.667   0.384   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.667  -0.384   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.001   0.384   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.335  -0.384   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.670   0.384   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.004  -0.384   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.338   0.384   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.673  -0.384   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.007   0.384   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      11.341  -0.384   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.678   0.387   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -14.012   0.384   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -15.346  -0.384   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -15.346  -1.927   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -14.012  -2.698   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -12.675  -1.927   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      14.015  -0.384   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      15.349   0.387   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      15.349   1.927   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      14.015   2.695   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      12.678   1.927   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -14.783   1.721   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -13.241   1.721   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -11.339  -2.698   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0     -16.683  -2.698   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -8.673   1.927   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -3.336   1.927   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       3.335  -1.927   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       8.673  -1.927   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      11.343   2.698   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      13.243  -1.721   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      14.786  -1.721   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      16.683   2.698   0.000  0.00  0.00           O+0
CONECT    1    2   21   25                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   35                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   36                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   37                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   38                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   26   30                                                  
CONECT   21    1   22   31   32                                             
CONECT   22   21   23                                                       
CONECT   23   22   24   34                                                  
CONECT   24   23   25                                                       
CONECT   25    1   24   33                                                  
CONECT   26   20   27   40   41                                             
CONECT   27   26   28                                                       
CONECT   28   27   29   42                                                  
CONECT   29   28   30                                                       
CONECT   30   20   29   39                                                  
CONECT   31   21                                                            
CONECT   32   21                                                            
CONECT   33   25                                                            
CONECT   34   23                                                            
CONECT   35    4                                                            
CONECT   36    8                                                            
CONECT   37   13                                                            
CONECT   38   17                                                            
CONECT   39   30                                                            
CONECT   40   26                                                            
CONECT   41   26                                                            
CONECT   42   28                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   86    0
END

View in JSmol

Synonyms

Value	Source
7,7',8,8'-Tetradehydro-b,b-carotene-3,3'-diol	HMDB
Cryptomonaxanthin	HMDB
Manixanthin	HMDB
Pectenoxanthin	HMDB
Alloxanthin	MeSH

Chemical Formula

C₄₀H₅₂O₂

Average Mass

564.8397 Da

Monoisotopic Mass

564.39673 Da

IUPAC Name

4-[(3E,5E,7E,9E,11E,13E,15E)-18-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15-heptaen-1,17-diyn-1-yl]-3,5,5-trimethylcyclohex-3-en-1-ol

Traditional Name

4-[(3E,5E,7E,9E,11E,13E,15E)-18-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15-heptaen-1,17-diyn-1-yl]-3,5,5-trimethylcyclohex-3-en-1-ol

CAS Registry Number

28380-31-6

SMILES

C\C(\C=C\C=C(/C)C#CC1=C(C)CC(O)CC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)C#CC1=C(C)CC(O)CC1(C)C

InChI Identifier

InChI=1S/C40H52O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-20,35-36,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,29-15+,30-16+,31-19+,32-20+

InChI Key

DVICWXUADSCSLL-PJQROKOUSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Aplidium pliciferum	LOTUS Database	35616633
Asterias amurensis	LOTUS Database	35616633
Branchiostegus japonicus	LOTUS Database	35616633
Corbicula japonica	Plant	KNApSAcK
Corbicula sandai	Plant	KNApSAcK
Corydoras melanistius	Animalia	KNApSAcK
Crassostrea gigas	LOTUS Database	35616633
Cryptomonas ovata	Chromalveolata	KNApSAcK
Gelliodes callista	LOTUS Database	35616633
Halocynthia roretzi	LOTUS Database	35616633
Hemiselmis virescens	-	KNApSAcK
Ictalurus punctatus	FooDB	KNAPSACK
Liobagrus reinii	Animalia	KNApSAcK
Malapterurus electricus	Animalia	KNApSAcK
Mytilus coruscus	LOTUS Database	35616633
Mytilus edulis	-	KNApSAcK
Paralithodes brevipes	LOTUS Database	35616633
Pecten jacobaeus	LOTUS Database	35616633
Pecten maximus	Animalia	KNApSAcK
Pelteobagrus nudiceps	Animalia	KNApSAcK
Plotosus lineatus	Animalia	KNApSAcK
Rhinogobius brunneus	LOTUS Database	35616633
Silurus asotus	Animalia	KNApSAcK
Silurus biwaensis	Animalia	KNApSAcK
Silurus lithophilus	Animalia	KNApSAcK
Silurus microdorsalis	Animalia	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Diterpenoids

Alternative Parents

Substituents

Diterpenoid
Secondary alcohol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic 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	7.72	ALOGPS
logP	8.24	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Acidic)	18.72	ChemAxon
pKa (Strongest Basic)	-0.87	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	40.46 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	191.44 m³·mol⁻¹	ChemAxon
Polarizability	73.35 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0036874

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB015830

KNApSAcK ID

C00022862

Chemspider ID

10469527

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

12305997

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Alloxanthin (NP0048619)

MOL for NP0048619 (Alloxanthin)

3D MOL for NP0048619 (Alloxanthin)

3D SDF for NP0048619 (Alloxanthin)

3D-SDF for NP0048619 (Alloxanthin)

PDB for NP0048619 (Alloxanthin)

3D PDB for NP0048619 (Alloxanthin)

SMILES for NP0048619 (Alloxanthin)

INCHI for NP0048619 (Alloxanthin)

Structure for NP0048619 (Alloxanthin)

3D Structure for NP0048619 (Alloxanthin)