NP-MRD: Showing NP-Card for 4,8,13,17-tetramethylicosa-2,4,6,8,10,12,14,16,18-nonaenedioic acid (NP0150559)

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Record Information

Version

2.0

Created at

2022-09-02 06:41:50 UTC

Updated at

2022-09-02 06:41:50 UTC

NP-MRD ID

NP0150559

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4,8,13,17-tetramethylicosa-2,4,6,8,10,12,14,16,18-nonaenedioic acid

Description

Norbixin, also known as E160 (norbixin), belongs to the class of organic compounds known as acyclic diterpenoids. These are diterpenoids (compounds made of four consecutive isoprene units) that do not contain a cycle. Norbixin is a weakly acidic compound (based on its pKa). Outside of the human body, Norbixin has been detected, but not quantified in, several different foods, such as orange mints, kales, cauliflowers, sweet cherries, and common wheats. This could make norbixin a potential biomarker for the consumption of these foods. Water-soluble food colour. Norbixin is used to colour butter, margarine and other fat-related products. Commercial forms contain mixts. Commercial forms contain mixtures of isomers and their methyl esters. 4,8,13,17-tetramethylicosa-2,4,6,8,10,12,14,16,18-nonaenedioic acid is found in Bixa orellana. Of isomers and their Me esters.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 02241217112D          

 28 27  0  0  0  0            999 V2000
    0.3386    1.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0531    1.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7676    1.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4820    1.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1965    1.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9110    1.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6254    1.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3399    1.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0544    1.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7689    1.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4833    1.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1978    1.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9123    1.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6267    1.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3412    1.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0557    1.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7701    1.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4846    1.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1991    1.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9136    1.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6280    1.0018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9136    2.2393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7701    0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9123    0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3399    2.2393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4820    2.2393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3759    1.4143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3386    0.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  3  0  0  0
  3  4  1  0  0  0  0
  4  5  2  3  0  0  0
  5  6  1  0  0  0  0
  6  7  2  3  0  0  0
  7  8  1  0  0  0  0
  8  9  2  3  0  0  0
  9 10  1  0  0  0  0
 10 11  2  3  0  0  0
 11 12  1  0  0  0  0
 12 13  2  3  0  0  0
 13 14  1  0  0  0  0
 14 15  2  3  0  0  0
 15 16  1  0  0  0  0
 16 17  2  3  0  0  0
 17 18  1  0  0  0  0
 18 19  2  3  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 17 23  1  0  0  0  0
 13 24  1  0  0  0  0
  8 25  1  0  0  0  0
  4 26  1  0  0  0  0
  1 27  1  0  0  0  0
  1 28  2  0  0  0  0
M  END

     RDKit          3D

 56 55  0  0  0  0  0  0  0  0999 V2000
    3.0545    1.1408   -1.6412 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6871    0.2078   -0.5335 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6544   -0.4939    0.2243 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9550   -0.5475    0.2070 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8209    0.1724   -0.6843 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1681    0.0330   -0.6043 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6889   -0.8829    0.4303 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9932    0.7699   -1.5128 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3076    0.6928   -1.5033 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1012    1.4811   -2.4697 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4984    2.2214   -3.2949 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4823    1.4021   -2.4620 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3942    0.0877   -0.3149 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8637   -0.7713    0.7167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4599   -0.9142    0.9636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4737   -0.2288    0.2282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7773   -0.3650    0.4679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2232   -1.2613    1.5412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6565    0.4143   -0.3843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9362    0.5269   -0.4404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9593   -0.0885    0.3313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2549    0.2101    0.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5333    1.1561   -1.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2892   -0.4076    0.8381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5855   -0.2244    0.7035 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5306   -0.9239    1.5686 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7566   -0.7287    1.4160 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0301   -1.7940    2.5449 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5317    0.5748   -2.4615 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6070    1.9999   -1.2541 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1069    1.6122   -2.0711 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2392   -1.1687    1.0354 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4864   -1.2022    0.9370 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5332    0.8572   -1.4643 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3276   -0.5144    1.4338 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7698   -0.9901    0.4597 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2766   -1.9134    0.3116 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5310    1.4195   -2.2411 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8682    0.0744   -0.8172 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9278    1.1359   -1.5930 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6940    0.6636   -0.9421 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4814   -1.3637    1.3682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6611   -1.6087    1.7802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1635    0.4563   -0.5894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9211   -2.0542    1.1636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4025   -1.7064    2.1150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8500   -0.6155    2.2307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0493    1.0348   -1.1386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3084    1.2387   -1.2417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7935   -0.8015    1.1422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1095    0.6900   -1.9581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0635    2.1568   -0.8496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6284    1.2500   -1.1442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9974   -1.1070    1.6296 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0276    0.4436   -0.0417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6081   -1.4465    3.3867 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 17  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 28  1  0
 26 27  2  0
 17 16  2  0
 16 15  1  0
 15 14  2  0
 14 13  1  0
 13  2  2  0
  2  1  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 12  1  0
 10 11  2  0
 18 45  1  0
 18 46  1  0
 18 47  1  0
 19 48  1  0
 20 49  1  0
 21 50  1  0
 23 51  1  0
 23 52  1  0
 23 53  1  0
 24 54  1  0
 25 55  1  0
 28 56  1  0
 16 44  1  0
 15 43  1  0
 14 42  1  0
 13 41  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  4 33  1  0
  5 34  1  0
  7 35  1  0
  7 36  1  0
  7 37  1  0
  8 38  1  0
  9 39  1  0
 12 40  1  0
M  END


  Mrv0541 02241217112D          

 28 27  0  0  0  0            999 V2000
    0.3386    1.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0531    1.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7676    1.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4820    1.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1965    1.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9110    1.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6254    1.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3399    1.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0544    1.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7689    1.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4833    1.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1978    1.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9123    1.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6267    1.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3412    1.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0557    1.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7701    1.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4846    1.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1991    1.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9136    1.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6280    1.0018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9136    2.2393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7701    0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9123    0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3399    2.2393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4820    2.2393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3759    1.4143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3386    0.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  3  0  0  0
  3  4  1  0  0  0  0
  4  5  2  3  0  0  0
  5  6  1  0  0  0  0
  6  7  2  3  0  0  0
  7  8  1  0  0  0  0
  8  9  2  3  0  0  0
  9 10  1  0  0  0  0
 10 11  2  3  0  0  0
 11 12  1  0  0  0  0
 12 13  2  3  0  0  0
 13 14  1  0  0  0  0
 14 15  2  3  0  0  0
 15 16  1  0  0  0  0
 16 17  2  3  0  0  0
 17 18  1  0  0  0  0
 18 19  2  3  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 17 23  1  0  0  0  0
 13 24  1  0  0  0  0
  8 25  1  0  0  0  0
  4 26  1  0  0  0  0
  1 27  1  0  0  0  0
  1 28  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0150559

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C=CC=C(C)C=CC(O)=O)=CC=CC=C(C)C=CC=C(C)C=CC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C24H28O4/c1-19(11-7-13-21(3)15-17-23(25)26)9-5-6-10-20(2)12-8-14-22(4)16-18-24(27)28/h5-18H,1-4H3,(H,25,26)(H,27,28)

> <INCHI_KEY>
ZVKOASAVGLETCT-UHFFFAOYSA-N

> <FORMULA>
C24H28O4

> <MOLECULAR_WEIGHT>
380.4767

> <EXACT_MASS>
380.198759384

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
45.00150392816901

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4,8,13,17-tetramethylicosa-2,4,6,8,10,12,14,16,18-nonaenedioic acid

> <ALOGPS_LOGP>
5.52

> <JCHEM_LOGP>
5.150256142

> <ALOGPS_LOGS>
-5.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.307211297928775

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.705151306600813

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
124.28379999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.09e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,8,13,17-tetramethylicosa-2,4,6,8,10,12,14,16,18-nonaenedioic acid

> <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       0.632   1.870   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.966   2.640   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.300   1.870   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.633   2.640   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.967   1.870   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.301   2.640   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.634   1.870   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.968   2.640   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.302   1.870   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.635   2.640   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.969   1.870   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      15.303   2.640   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      16.636   1.870   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      17.970   2.640   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      19.304   1.870   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      20.637   2.640   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      21.971   1.870   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      23.305   2.640   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      24.638   1.870   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      25.972   2.640   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      27.306   1.870   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      25.972   4.180   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      21.971   0.330   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      16.636   0.330   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.968   4.180   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.633   4.180   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -0.702   2.640   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       0.632   0.330   0.000  0.00  0.00           O+0
CONECT    1    2   27   28                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   26                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   25                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   24                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   23                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   17                                                            
CONECT   24   13                                                            
CONECT   25    8                                                            
CONECT   26    4                                                            
CONECT   27    1                                                            
CONECT   28    1                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   54    0
END

View in JSmol

Synonyms

Value	Source
6,6'-Diapo-6,6'-carotenedioic acid	HMDB
6,6'-Diapo-psi,psi-carotenedioic acid	HMDB
Diapocarotene-6,6'-dioic acid	HMDB
e160 (Norbixin)	HMDB
Norbixen	HMDB
4,8,13,17-Tetramethylicosa-2,4,6,8,10,12,14,16,18-nonaenedioate	Generator

Chemical Formula

C₂₄H₂₈O₄

Average Mass

380.4767 Da

Monoisotopic Mass

380.19876 Da

IUPAC Name

4,8,13,17-tetramethylicosa-2,4,6,8,10,12,14,16,18-nonaenedioic acid

Traditional Name

4,8,13,17-tetramethylicosa-2,4,6,8,10,12,14,16,18-nonaenedioic acid

CAS Registry Number

Not Available

SMILES

CC(C=CC=C(C)C=CC(O)=O)=CC=CC=C(C)C=CC=C(C)C=CC(O)=O

InChI Identifier

InChI=1S/C24H28O4/c1-19(11-7-13-21(3)15-17-23(25)26)9-5-6-10-20(2)12-8-14-22(4)16-18-24(27)28/h5-18H,1-4H3,(H,25,26)(H,27,28)

InChI Key

ZVKOASAVGLETCT-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Bixa orellana	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as acyclic diterpenoids. These are diterpenoids (compounds made of four consecutive isoprene units) that do not contain a cycle.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Acyclic diterpenoids

Alternative Parents

Substituents

Acyclic diterpenoid
Long-chain fatty acid
Branched fatty acid
Methyl-branched fatty acid
Dicarboxylic acid or derivatives
Fatty acyl
Fatty acid
Unsaturated fatty acid
Carboxylic acid derivative
Carboxylic acid
Organic oxygen compound
Carbonyl group
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic 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	5.52	ALOGPS
logP	5.15	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	4.71	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	74.6 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	124.28 m³·mol⁻¹	ChemAxon
Polarizability	45 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0035832

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Bixin

METLIN ID

Not Available

PubChem Compound

5281249

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 4,8,13,17-tetramethylicosa-2,4,6,8,10,12,14,16,18-nonaenedioic acid (NP0150559)

MOL for NP0150559 (4,8,13,17-tetramethylicosa-2,4,6,8,10,12,14,16,18-nonaenedioic acid)

3D MOL for NP0150559 (4,8,13,17-tetramethylicosa-2,4,6,8,10,12,14,16,18-nonaenedioic acid)

3D SDF for NP0150559 (4,8,13,17-tetramethylicosa-2,4,6,8,10,12,14,16,18-nonaenedioic acid)

3D-SDF for NP0150559 (4,8,13,17-tetramethylicosa-2,4,6,8,10,12,14,16,18-nonaenedioic acid)

PDB for NP0150559 (4,8,13,17-tetramethylicosa-2,4,6,8,10,12,14,16,18-nonaenedioic acid)

3D PDB for NP0150559 (4,8,13,17-tetramethylicosa-2,4,6,8,10,12,14,16,18-nonaenedioic acid)

SMILES for NP0150559 (4,8,13,17-tetramethylicosa-2,4,6,8,10,12,14,16,18-nonaenedioic acid)

INCHI for NP0150559 (4,8,13,17-tetramethylicosa-2,4,6,8,10,12,14,16,18-nonaenedioic acid)

Structure for NP0150559 (4,8,13,17-tetramethylicosa-2,4,6,8,10,12,14,16,18-nonaenedioic acid)

3D Structure for NP0150559 (4,8,13,17-tetramethylicosa-2,4,6,8,10,12,14,16,18-nonaenedioic acid)