Np mrd loader

Showing NP-Card for Calthaxanthin (NP0333799)

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Record Information
Version2.0
Created at2024-09-09 20:07:24 UTC
Updated at2024-09-09 20:07:40 UTC
NP-MRD IDNP0333799
Secondary Accession NumbersNone
Natural Product Identification
Common NameCalthaxanthin
DescriptionCalthaxanthin 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. Based on a literature review very few articles have been published on Calthaxanthin.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0333799 (Calthaxanthin)


  Mrv2104 05242322402D          

 56 57  0  0  0  0            999 V2000
    2.8579    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3882    5.5820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3276    5.5820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4710    6.3805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5316    6.3805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7563    6.3089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1029    5.6536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    8.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    6.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    5.3625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6190    6.3756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2402    5.5869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    4.5375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1423    6.1895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7169    5.7730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    7.4250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0  0  0  0
  2 30  1  0  0  0  0
  3 31  1  0  0  0  0
  4 32  1  0  0  0  0
  5 33  1  0  0  0  0
  6 34  1  0  0  0  0
  7 39  1  0  0  0  0
  8 39  1  0  0  0  0
  9 40  1  0  0  0  0
 10 40  1  0  0  0  0
 11 43  1  0  0  0  0
 11 12  2  0  0  0  0
 11 15  1  0  0  0  0
 12 44  1  0  0  0  0
 12 16  1  0  0  0  0
 13 45  1  0  0  0  0
 13 17  2  0  0  0  0
 13 19  1  0  0  0  0
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 14 18  2  0  0  0  0
 14 20  1  0  0  0  0
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 16 48  1  0  0  0  0
 16 30  2  0  0  0  0
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 18 50  1  0  0  0  0
 18 30  1  0  0  0  0
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 19 31  2  0  0  0  0
 20 52  1  0  0  0  0
 20 32  2  0  0  0  0
 21 53  1  0  0  0  0
 21 23  2  0  0  0  0
 21 31  1  0  0  0  0
 22 54  1  0  0  0  0
 22 24  2  0  0  0  0
 22 32  1  0  0  0  0
 23 55  1  0  0  0  0
 23 37  1  0  0  0  0
 24 56  1  0  0  0  0
 24 38  1  0  0  0  0
 25 33  2  0  0  0  0
 25 35  1  0  0  0  0
 26 34  1  0  0  0  0
 26 36  1  0  0  0  0
 27 35  1  0  0  0  0
 27 39  1  0  0  0  0
 28 36  1  0  0  0  0
 28 40  1  0  0  0  0
 33 37  1  0  0  0  0
 34 38  2  0  0  0  0
 35 41  1  0  0  0  0
 36 42  1  0  0  0  0
 37 39  1  0  0  0  0
 38 40  1  0  0  0  0
M  END
Download

3D MOL for NP0333799 (Calthaxanthin)

Download
3D SDF for NP0333799 (Calthaxanthin)

  Mrv2104 05242322402D          

 56 57  0  0  0  0            999 V2000
    2.8579    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3882    5.5820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3276    5.5820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4710    6.3805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5316    6.3805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7563    6.3089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1029    5.6536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    8.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    6.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    5.3625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6190    6.3756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2402    5.5869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    4.5375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1423    6.1895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7169    5.7730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    7.4250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0  0  0  0
  2 30  1  0  0  0  0
  3 31  1  0  0  0  0
  4 32  1  0  0  0  0
  5 33  1  0  0  0  0
  6 34  1  0  0  0  0
  7 39  1  0  0  0  0
  8 39  1  0  0  0  0
  9 40  1  0  0  0  0
 10 40  1  0  0  0  0
 11 43  1  0  0  0  0
 11 12  2  0  0  0  0
 11 15  1  0  0  0  0
 12 44  1  0  0  0  0
 12 16  1  0  0  0  0
 13 45  1  0  0  0  0
 13 17  2  0  0  0  0
 13 19  1  0  0  0  0
 14 46  1  0  0  0  0
 14 18  2  0  0  0  0
 14 20  1  0  0  0  0
 15 47  1  0  0  0  0
 15 29  2  0  0  0  0
 16 48  1  0  0  0  0
 16 30  2  0  0  0  0
 17 49  1  0  0  0  0
 17 29  1  0  0  0  0
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 18 30  1  0  0  0  0
 19 51  1  0  0  0  0
 19 31  2  0  0  0  0
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 20 32  2  0  0  0  0
 21 53  1  0  0  0  0
 21 23  2  0  0  0  0
 21 31  1  0  0  0  0
 22 54  1  0  0  0  0
 22 24  2  0  0  0  0
 22 32  1  0  0  0  0
 23 55  1  0  0  0  0
 23 37  1  0  0  0  0
 24 56  1  0  0  0  0
 24 38  1  0  0  0  0
 25 33  2  0  0  0  0
 25 35  1  0  0  0  0
 26 34  1  0  0  0  0
 26 36  1  0  0  0  0
 27 35  1  0  0  0  0
 27 39  1  0  0  0  0
 28 36  1  0  0  0  0
 28 40  1  0  0  0  0
 33 37  1  0  0  0  0
 34 38  2  0  0  0  0
 35 41  1  0  0  0  0
 36 42  1  0  0  0  0
 37 39  1  0  0  0  0
 38 40  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0333799

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]\C(=C(\[H])C([H])=C(C)C(\[H])=C(/[H])\C(\[H])=C(\C)/C(/[H])=C(\[H])C1=C(C)CC(O)CC1(C)C)C([H])=C(C)C(\[H])=C(/[H])\C(\[H])=C(\C)/C(/[H])=C(\[H])C1C(C)=CC(O)CC1(C)C

> <INCHI_IDENTIFIER>
InChI=1/C40H56O2/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/h11-25,35-37,41-42H,26-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15-,30-16-,31-19-,32-20-

> <INCHI_KEY>
KBPHJBAIARWVSC-FLJSCFNYNA-N

> <FORMULA>
C40H56O2

> <MOLECULAR_WEIGHT>
568.886

> <EXACT_MASS>
568.428031043

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
98

> <JCHEM_AVERAGE_POLARIZABILITY>
72.1910213249671

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[(1E,3Z,5E,9E,13E,15Z,17E)-18-(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]-3,5,5-trimethylcyclohex-2-en-1-ol

> <JCHEM_LOGP>
8.550209330666668

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.907213404525137

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.21727233987641

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9139435291721482

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
195.0634

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
4-[(1E,3Z,5E,9E,13E,15Z,17E)-18-(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]-3,5,5-trimethylcyclohex-2-en-1-ol

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0333799 (Calthaxanthin)
Download
PDB for NP0333799 (Calthaxanthin)
HEADER    PROTEIN                                 24-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-MAY-23         0                                  
HETATM    1  C   UNK     0       5.335  15.400   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.336   6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000  10.780   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.670  11.550   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.003  16.170   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.325  10.420   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.345  10.420   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.346  11.910   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.326  11.910   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.668  11.550   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.002  10.780   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667  13.860   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.003   8.470   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.668  13.090   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.002   9.240   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.001  13.090   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.669   9.240   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.334  13.090   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.337   9.240   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.667  10.780   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.003  11.550   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      12.003  13.090   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.336  16.170   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.668   8.470   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.002  13.860   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.335  13.860   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.336   8.470   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.334  11.550   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      13.337  10.780   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      10.669  15.400   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       8.002  15.400   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      10.669  13.860   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       5.335   9.240   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       9.336  13.090   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       8.002   6.160   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       6.668  16.170   0.000  0.00  0.00           O+0
HETATM   43  H   UNK     0       5.145  11.777   0.000  0.00  0.00           H+0
HETATM   44  H   UNK     0       9.525  10.553   0.000  0.00  0.00           H+0
HETATM   45  H   UNK     0       2.667  15.400   0.000  0.00  0.00           H+0
HETATM   46  H   UNK     0      12.003   6.930   0.000  0.00  0.00           H+0
HETATM   47  H   UNK     0       8.002  12.320   0.000  0.00  0.00           H+0
HETATM   48  H   UNK     0       6.668  10.010   0.000  0.00  0.00           H+0
HETATM   49  H   UNK     0       3.022  11.901   0.000  0.00  0.00           H+0
HETATM   50  H   UNK     0      11.648  10.429   0.000  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.000  13.860   0.000  0.00  0.00           H+0
HETATM   52  H   UNK     0      14.670   8.470   0.000  0.00  0.00           H+0
HETATM   53  H   UNK     0       3.999  11.554   0.000  0.00  0.00           H+0
HETATM   54  H   UNK     0      10.672  10.776   0.000  0.00  0.00           H+0
HETATM   55  H   UNK     0       1.334   8.470   0.000  0.00  0.00           H+0
HETATM   56  H   UNK     0      13.337  13.860   0.000  0.00  0.00           H+0
CONECT    1   29                                                            
CONECT    2   30                                                            
CONECT    3   31                                                            
CONECT    4   32                                                            
CONECT    5   33                                                            
CONECT    6   34                                                            
CONECT    7   39                                                            
CONECT    8   39                                                            
CONECT    9   40                                                            
CONECT   10   40                                                            
CONECT   11   43   12   15                                                  
CONECT   12   11   44   16                                                  
CONECT   13   45   17   19                                                  
CONECT   14   46   18   20                                                  
CONECT   15   11   47   29                                                  
CONECT   16   12   48   30                                                  
CONECT   17   13   49   29                                                  
CONECT   18   14   50   30                                                  
CONECT   19   13   51   31                                                  
CONECT   20   14   52   32                                                  
CONECT   21   53   23   31                                                  
CONECT   22   54   24   32                                                  
CONECT   23   21   55   37                                                  
CONECT   24   22   56   38                                                  
CONECT   25   33   35                                                       
CONECT   26   34   36                                                       
CONECT   27   35   39                                                       
CONECT   28   36   40                                                       
CONECT   29    1   15   17                                                  
CONECT   30    2   16   18                                                  
CONECT   31    3   19   21                                                  
CONECT   32    4   20   22                                                  
CONECT   33    5   25   37                                                  
CONECT   34    6   26   38                                                  
CONECT   35   25   27   41                                                  
CONECT   36   26   28   42                                                  
CONECT   37   23   33   39                                                  
CONECT   38   24   34   40                                                  
CONECT   39    7    8   27   37                                             
CONECT   40    9   10   28   38                                             
CONECT   41   35                                                            
CONECT   42   36                                                            
CONECT   43   11                                                            
CONECT   44   12                                                            
CONECT   45   13                                                            
CONECT   46   14                                                            
CONECT   47   15                                                            
CONECT   48   16                                                            
CONECT   49   17                                                            
CONECT   50   18                                                            
CONECT   51   19                                                            
CONECT   52   20                                                            
CONECT   53   21                                                            
CONECT   54   22                                                            
CONECT   55   23                                                            
CONECT   56   24                                                            
MASTER        0    0    0    0    0    0    0    0   56    0  114    0
END

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3D PDB for NP0333799 (Calthaxanthin)
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SMILES for NP0333799 (Calthaxanthin)
[H]\C(=C(\[H])C([H])=C(C)C(\[H])=C(/[H])\C(\[H])=C(\C)/C(/[H])=C(\[H])C1=C(C)CC(O)CC1(C)C)C([H])=C(C)C(\[H])=C(/[H])\C(\[H])=C(\C)/C(/[H])=C(\[H])C1C(C)=CC(O)CC1(C)C
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INCHI for NP0333799 (Calthaxanthin)
InChI=1/C40H56O2/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/h11-25,35-37,41-42H,26-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15-,30-16-,31-19-,32-20-
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View in JSmol
SynonymsNot Available
Chemical FormulaC40H56O2
Average Mass568.8860 Da
Monoisotopic Mass568.42803 Da
IUPAC Name4-[(1E,3Z,5E,9E,13E,15Z,17E)-18-(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]-3,5,5-trimethylcyclohex-2-en-1-ol
Traditional Name4-[(1E,3Z,5E,9E,13E,15Z,17E)-18-(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]-3,5,5-trimethylcyclohex-2-en-1-ol
CAS Registry NumberNot Available
SMILES
[H]\C(=C(\[H])C([H])=C(C)C(\[H])=C(/[H])\C(\[H])=C(\C)/C(/[H])=C(\[H])C1=C(C)CC(O)CC1(C)C)C([H])=C(C)C(\[H])=C(/[H])\C(\[H])=C(\C)/C(/[H])=C(\[H])C1C(C)=CC(O)CC1(C)C
InChI Identifier
InChI=1/C40H56O2/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/h11-25,35-37,41-42H,26-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15-,30-16-,31-19-,32-20-
InChI KeyKBPHJBAIARWVSC-FLJSCFNYNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
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
    • 

  • Secondary alcohol
    • 

  • Organic oxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Alcohol
    • 

  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External DescriptorsNot Available
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
logP8.55ChemAxon
pKa (Strongest Acidic)18.22ChemAxon
pKa (Strongest Basic)-0.91ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area40.46 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity195.06 m³·mol⁻¹ChemAxon
Polarizability72.19 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 IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available