Np mrd loader

Showing NP-Card for Adonixanthin (NP0050565)

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Record Information
Version2.0
Created at2022-04-27 21:57:22 UTC
Updated at2022-04-27 21:57:22 UTC
NP-MRD IDNP0050565
Secondary Accession NumbersNone
Natural Product Identification
Common NameAdonixanthin
Description Adonixanthin is found in Agrobacterium aurantiacum, Alcaligenes PC1, Patiria pectinifera, Bacterium, Cetraria islandica, Cladonia cornuta, Euchaeta spp., Oncorhynchus mykiss , Onoclea sensibilis, Paralithodes brevipes and Protula tubularia.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0050565 (Adonixanthin)

 
  Mrv1533006051505422D          
 
 43 44  0  0  1  0            999 V2000
   17.4504  -12.9586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7406  -12.5438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4504  -13.7835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1647  -12.5438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0216  -12.9586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3166  -11.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1416  -11.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7406  -14.1937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1694  -14.1937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8700  -12.9631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0216  -13.7835    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.7406  -15.0189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5844  -12.5484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2988  -12.9631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5891  -11.7234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0133  -12.5530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7277  -12.9678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4421  -12.5575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1565  -12.9723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4421  -11.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8664  -12.5621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5807  -12.9770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2951  -12.5668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0051  -12.9815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7195  -12.5713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0051  -13.8066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4338  -12.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1482  -12.5760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8627  -12.9908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5725  -12.5805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8627  -13.8159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2869  -12.9954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0013  -12.5852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.7157  -13.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0013  -11.7601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4302  -12.5852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1213  -13.7099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2964  -13.7099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.7157  -11.3499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2869  -11.3453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4302  -11.7601    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.3276  -14.1865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.1339  -11.3525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  8 12  2  0  0  0  0
 10 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
 34 38  1  0  0  0  0
 35 39  1  0  0  0  0
 35 40  1  0  0  0  0
 36 41  1  0  0  0  0
  8 11  1  0  0  0  0
 39 41  1  0  0  0  0
 11 42  1  1  0  0  0
 41 43  1  1  0  0  0
M  END
Download

3D MOL for NP0050565 (Adonixanthin)

Download
3D SDF for NP0050565 (Adonixanthin)
 
  Mrv1533006051505422D          
 
 43 44  0  0  1  0            999 V2000
   17.4504  -12.9586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7406  -12.5438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4504  -13.7835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1647  -12.5438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0216  -12.9586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3166  -11.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1416  -11.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7406  -14.1937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1694  -14.1937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8700  -12.9631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0216  -13.7835    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.7406  -15.0189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5844  -12.5484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2988  -12.9631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5891  -11.7234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0133  -12.5530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7277  -12.9678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4421  -12.5575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1565  -12.9723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4421  -11.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8664  -12.5621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5807  -12.9770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2951  -12.5668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0051  -12.9815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7195  -12.5713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0051  -13.8066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4338  -12.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1482  -12.5760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8627  -12.9908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5725  -12.5805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8627  -13.8159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2869  -12.9954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0013  -12.5852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.7157  -13.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0013  -11.7601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4302  -12.5852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1213  -13.7099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2964  -13.7099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.7157  -11.3499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2869  -11.3453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4302  -11.7601    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.3276  -14.1865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.1339  -11.3525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  8 12  2  0  0  0  0
 10 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
 34 38  1  0  0  0  0
 35 39  1  0  0  0  0
 35 40  1  0  0  0  0
 36 41  1  0  0  0  0
  8 11  1  0  0  0  0
 39 41  1  0  0  0  0
 11 42  1  1  0  0  0
 41 43  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0050565

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C(\C=C\C=C(/C)\C=C\C1=C(C)C[C@@H](O)CC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C(=O)[C@@H](O)CC1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C40H54O3/c1-28(17-13-19-30(3)21-23-35-32(5)25-34(41)26-39(35,7)8)15-11-12-16-29(2)18-14-20-31(4)22-24-36-33(6)38(43)37(42)27-40(36,9)10/h11-24,34,37,41-42H,25-27H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,28-15+,29-16+,30-19+,31-20+/t34-,37+/m1/s1

> <INCHI_KEY>
YECXHLPYMXGEBI-ZNQVSPAOSA-N

> <FORMULA>
C40H54O3

> <MOLECULAR_WEIGHT>
582.869

> <EXACT_MASS>
582.407295599

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
97

> <JCHEM_AVERAGE_POLARIZABILITY>
73.64435267249772

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
7.92

> <JCHEM_LOGP>
8.199013291

> <ALOGPS_LOGS>
-5.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.907213404525137

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.372727893431264

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0897676307785074

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
195.46670000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.77e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
adonixanthin

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0050565 (Adonixanthin)
Download
PDB for NP0050565 (Adonixanthin)
HEADER    PROTEIN                                 05-JUN-15   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-JUN-15         0                                  
HETATM    1  C   UNK     0      32.574 -24.189   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      31.249 -23.415   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      32.574 -25.729   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      33.908 -23.415   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      29.907 -24.189   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      30.458 -22.073   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      31.998 -22.073   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      31.249 -26.495   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      33.916 -26.495   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      35.224 -24.198   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      29.907 -25.729   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      31.249 -28.035   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      36.558 -23.424   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      37.891 -24.198   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      36.566 -21.884   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      39.225 -23.432   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      40.558 -24.207   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      41.892 -23.441   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      43.225 -24.215   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      41.892 -21.901   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      44.551 -23.449   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      45.884 -24.224   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      47.218 -23.458   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      48.543 -24.232   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      49.876 -23.466   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      48.543 -25.772   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      51.210 -24.241   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      52.543 -23.475   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      53.877 -24.249   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      55.202 -23.484   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      53.877 -25.790   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      56.535 -24.258   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      57.869 -23.492   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      59.203 -24.267   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      57.869 -21.952   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      60.536 -23.492   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      59.960 -25.592   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      58.420 -25.592   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      59.203 -21.186   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      56.535 -21.178   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      60.536 -21.952   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      28.612 -26.482   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      61.850 -21.191   0.000  0.00  0.00           O+0
CONECT    1    2    3    4                                                  
CONECT    2    1    5    6    7                                             
CONECT    3    1    8    9                                                  
CONECT    4    1   10                                                       
CONECT    5    2   11                                                       
CONECT    6    2                                                            
CONECT    7    2                                                            
CONECT    8    3   12   11                                                  
CONECT    9    3                                                            
CONECT   10    4   13                                                       
CONECT   11    5    8   42                                                  
CONECT   12    8                                                            
CONECT   13   10   14   15                                                  
CONECT   14   13   16                                                       
CONECT   15   13                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18   21                                                       
CONECT   20   18                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24   27                                                       
CONECT   26   24                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29   32                                                       
CONECT   31   29                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33   36   37   38                                             
CONECT   35   33   39   40                                                  
CONECT   36   34   41                                                       
CONECT   37   34                                                            
CONECT   38   34                                                            
CONECT   39   35   41                                                       
CONECT   40   35                                                            
CONECT   41   36   39   43                                                  
CONECT   42   11                                                            
CONECT   43   41                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   88    0
END

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3D PDB for NP0050565 (Adonixanthin)
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SMILES for NP0050565 (Adonixanthin)
C\C(\C=C\C=C(/C)\C=C\C1=C(C)C[C@@H](O)CC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C(=O)[C@@H](O)CC1(C)C
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INCHI for NP0050565 (Adonixanthin)
InChI=1S/C40H54O3/c1-28(17-13-19-30(3)21-23-35-32(5)25-34(41)26-39(35,7)8)15-11-12-16-29(2)18-14-20-31(4)22-24-36-33(6)38(43)37(42)27-40(36,9)10/h11-24,34,37,41-42H,25-27H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,28-15+,29-16+,30-19+,31-20+/t34-,37+/m1/s1
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Synonyms
ValueSource
4-KetozeaxanthinKegg
Chemical FormulaC40H54O3
Average Mass582.8690 Da
Monoisotopic Mass582.40730 Da
IUPAC Name(6S)-6-hydroxy-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-2,4,4-trimethylcyclohex-2-en-1-one
Traditional Nameadonixanthin
CAS Registry NumberNot Available
SMILES
C\C(\C=C\C=C(/C)\C=C\C1=C(C)C[C@@H](O)CC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C(=O)[C@@H](O)CC1(C)C
InChI Identifier
InChI=1S/C40H54O3/c1-28(17-13-19-30(3)21-23-35-32(5)25-34(41)26-39(35,7)8)15-11-12-16-29(2)18-14-20-31(4)22-24-36-33(6)38(43)37(42)27-40(36,9)10/h11-24,34,37,41-42H,25-27H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,28-15+,29-16+,30-19+,31-20+/t34-,37+/m1/s1
InChI KeyYECXHLPYMXGEBI-ZNQVSPAOSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Agrobacterium aurantiacumBacteria
Alcaligenes PC1Bacteria
Asterina pectiniferaLOTUS Database
Bacterium; sewage; soilLOTUS Database
Cetraria islandicaLOTUS Database
Cladonia cornutaLOTUS Database
Euchaeta spp.-
Oncorhynchus mykissAnimalia
Onoclea sensibilisLOTUS Database
Paralithodes brevipesLOTUS Database
Protula tubulariaLOTUS Database
Chemical Taxonomy
DescriptionThis compound 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.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassPrenol lipids  
Sub ClassTetraterpenoids  
Direct ParentXanthophylls  
Alternative Parents
Substituents
  • Xanthophyll
    • 

  • Cyclohexenone
    • 

  • Cyclic ketone
    • 

  • Secondary alcohol
    • 

  • Ketone
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Carbonyl group
    • 

  • Alcohol
    • 

  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External Descriptors
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP7.92ALOGPS
logP8.2ChemAxon
logS-5.9ALOGPS
pKa (Strongest Acidic)13.37ChemAxon
pKa (Strongest Basic)-1.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area57.53 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity195.47 m³·mol⁻¹ChemAxon
Polarizability73.64 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID17220868  
KEGG Compound IDC15968  
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound16061189  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available