NP-MRD: Showing NP-Card for methyl bixin/ (bixin dimethyl ester) (NP0300948)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-10 13:38:00 UTC

Updated at

2022-09-10 13:38:00 UTC

NP-MRD ID

NP0300948

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl bixin/ (bixin dimethyl ester)

Description

Trans-Methylbixin, also known as isomethylbixin, 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. Thus, trans-methylbixin is considered to be an isoprenoid lipid molecule. methyl bixin/ (bixin dimethyl ester) is found in Bixa orellana. Trans-Methylbixin is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 10291204362D          

 30 29  0  0  0  0            999 V2000
   -7.4471    3.0054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7327    2.5929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0182    3.0054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3037    2.5929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5893    3.0054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8748    2.5929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1603    3.0054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4458    2.5929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7314    3.0054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0169    2.5929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3024    3.0054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4120    2.5929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1265    3.0054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8410    2.5929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5555    3.0054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2699    2.5929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9844    3.0054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7327    1.7679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5893    3.8304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7314    3.8304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8410    1.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6989    2.5929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4133    3.0054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6989    1.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1278    2.5929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8422    3.0055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5567    2.5930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2712    3.0055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8422    3.8305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1616    2.5929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
  2 18  2  0  0  0  0
  5 19  1  0  0  0  0
  9 20  1  0  0  0  0
 14 21  1  0  0  0  0
 17 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 26 29  2  0  0  0  0
  1 30  1  0  0  0  0
M  END

     RDKit          3D

 62 61  0  0  0  0  0  0  0  0999 V2000
  -11.7882    2.8551    3.4003 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5237    2.3331    2.9389 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9338    1.2690    3.5988 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5635    0.7881    4.5645 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6469    0.7438    3.1961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9410    1.1667    2.1532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6576    0.6348    1.7726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9895   -0.4002    2.5519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0348    1.1273    0.6840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7434    0.5957    0.3388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9706    0.9588   -0.6832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6756    0.2867   -0.8223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4231   -0.9538   -0.0137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7997    0.5805   -1.7769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5192   -0.0868   -1.8233 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4029    0.0935   -2.7657 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6145   -0.5829   -2.6234 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7209   -0.9453   -2.9118 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5581    0.0534   -4.5053 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0185   -1.3717   -3.2620 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8047   -1.2906   -2.1057 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1221   -1.5874   -1.8513 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5746   -1.3182   -0.6020 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6897   -0.7268    0.4192 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0519   -1.1914   -0.3867 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5000   -0.8596    0.8264 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7556   -0.6509    1.2889 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9336   -0.2541    2.5217 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0035   -0.7677    0.6336 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1865   -0.3789    1.2120 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4107    2.0984    3.8109 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5238    3.6870    4.1015 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2480    3.3041    2.5206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2160   -0.0789    3.8038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4354    1.9865    1.5847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5139   -0.6949    3.4561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8980   -1.3376    1.9475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9354   -0.0778    2.8424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5443    1.9049    0.1364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3348   -0.2079    0.9768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3137    1.7135   -1.3264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7310   -1.6206   -0.5135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2540   -0.8554    1.0315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4445   -1.5358   -0.1362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0288    1.3380   -2.4851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3106   -0.7557   -0.9652 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1621    0.7833   -3.5836 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5930   -1.2468   -1.4928 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9858    0.9065   -4.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1880   -0.6134   -5.0199 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5294   -0.1035   -4.6125 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4645   -1.7064   -4.1049 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1267   -0.9149   -1.3138 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8234   -2.0145   -2.5377 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1291    0.2852    0.7263 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8356   -1.2724    1.4569 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6580   -0.5362    0.2112 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7782   -1.3430   -1.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6220   -0.7583    1.5855 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0656   -0.8792    0.7873 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2778    0.7736    0.8925 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1770   -0.3479    2.3002 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  5 34  1  0
  6 35  1  0
  8 36  1  0
  8 37  1  0
  8 38  1  0
  9 39  1  0
 10 40  1  0
 11 41  1  0
 13 42  1  0
 13 43  1  0
 13 44  1  0
 14 45  1  0
 15 46  1  0
 16 47  1  0
 17 48  1  0
 19 49  1  0
 19 50  1  0
 19 51  1  0
 20 52  1  0
 21 53  1  0
 22 54  1  0
 24 55  1  0
 24 56  1  0
 24 57  1  0
 25 58  1  0
 26 59  1  0
 30 60  1  0
 30 61  1  0
 30 62  1  0
M  END


  Mrv0541 10291204362D          

 30 29  0  0  0  0            999 V2000
   -7.4471    3.0054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7327    2.5929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0182    3.0054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3037    2.5929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5893    3.0054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8748    2.5929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1603    3.0054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4458    2.5929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7314    3.0054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0169    2.5929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3024    3.0054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4120    2.5929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1265    3.0054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8410    2.5929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5555    3.0054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2699    2.5929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9844    3.0054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7327    1.7679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5893    3.8304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7314    3.8304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8410    1.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6989    2.5929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4133    3.0054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6989    1.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1278    2.5929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8422    3.0055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5567    2.5930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2712    3.0055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8422    3.8305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1616    2.5929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
  2 18  2  0  0  0  0
  5 19  1  0  0  0  0
  9 20  1  0  0  0  0
 14 21  1  0  0  0  0
 17 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 26 29  2  0  0  0  0
  1 30  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0300948

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C26H32O4/c1-21(13-9-15-23(3)17-19-25(27)29-5)11-7-8-12-22(2)14-10-16-24(4)18-20-26(28)30-6/h7-20H,1-6H3/b8-7+,13-9+,14-10+,19-17+,20-18+,21-11+,22-12+,23-15+,24-16+

> <INCHI_KEY>
UNTSJRBZLAUZBX-VBBCTIIMSA-N

> <FORMULA>
C26H32O4

> <MOLECULAR_WEIGHT>
408.5299

> <EXACT_MASS>
408.230059512

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
49.74217916945827

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,20-dimethyl (2E,4E,6E,8E,10E,12E,14E,16E,18E)-4,8,13,17-tetramethylicosa-2,4,6,8,10,12,14,16,18-nonaenedioate

> <ALOGPS_LOGP>
6.29

> <JCHEM_LOGP>
5.908710920666666

> <ALOGPS_LOGS>
-5.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.498674495255848

> <JCHEM_POLAR_SURFACE_AREA>
52.6

> <JCHEM_REFRACTIVITY>
133.822

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.63e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,20-dimethyl (2E,4E,6E,8E,10E,12E,14E,16E,18E)-4,8,13,17-tetramethylicosa-2,4,6,8,10,12,14,16,18-nonaenedioate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-OCT-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-OCT-12         0                                  
HETATM    1  O   UNK     0     -13.901   5.610   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0     -12.568   4.840   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -11.234   5.610   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -9.900   4.840   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -8.567   5.610   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -7.233   4.840   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.899   5.610   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.565   4.840   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.232   5.610   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.898   4.840   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.564   5.610   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.769   4.840   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.103   5.610   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.437   4.840   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.770   5.610   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.104   4.840   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.438   5.610   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0     -12.568   3.300   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -8.567   7.150   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.232   7.150   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.437   3.300   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.771   4.840   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.105   5.610   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.771   3.300   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      11.439   4.840   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      12.772   5.610   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      14.106   4.840   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      15.440   5.610   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      12.772   7.150   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0     -15.235   4.840   0.000  0.00  0.00           C+0
CONECT    1    2   30                                                       
CONECT    2    1    3   18                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   19                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   20                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   21                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   22                                                       
CONECT   18    2                                                            
CONECT   19    5                                                            
CONECT   20    9                                                            
CONECT   21   14                                                            
CONECT   22   17   23   24                                                  
CONECT   23   22   25                                                       
CONECT   24   22                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27   29                                                  
CONECT   27   26   28                                                       
CONECT   28   27                                                            
CONECT   29   26                                                            
CONECT   30    1                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   58    0
END

View in JSmol

Synonyms

Value	Source
Isomethylbixin	HMDB

Chemical Formula

C₂₆H₃₂O₄

Average Mass

408.5299 Da

Monoisotopic Mass

408.23006 Da

IUPAC Name

1,20-dimethyl (2E,4E,6E,8E,10E,12E,14E,16E,18E)-4,8,13,17-tetramethylicosa-2,4,6,8,10,12,14,16,18-nonaenedioate

Traditional Name

1,20-dimethyl (2E,4E,6E,8E,10E,12E,14E,16E,18E)-4,8,13,17-tetramethylicosa-2,4,6,8,10,12,14,16,18-nonaenedioate

CAS Registry Number

Not Available

SMILES

COC(=O)\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C(=O)OC

InChI Identifier

InChI=1S/C26H32O4/c1-21(13-9-15-23(3)17-19-25(27)29-5)11-7-8-12-22(2)14-10-16-24(4)18-20-26(28)30-6/h7-20H,1-6H3/b8-7+,13-9+,14-10+,19-17+,20-18+,21-11+,22-12+,23-15+,24-16+

InChI Key

UNTSJRBZLAUZBX-VBBCTIIMSA-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
Fatty acid ester
Fatty acyl
Dicarboxylic acid or derivatives
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Methyl ester
Carboxylic acid ester
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

C40 isoprenoids (tetraterpenes) (LMPR01070211 )

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	6.29	ALOGPS
logP	5.91	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Basic)	-6.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	52.6 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	133.82 m³·mol⁻¹	ChemAxon
Polarizability	49.74 Å³	ChemAxon
Number of Rings	0	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

HMDB0039078

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB018578

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14413719

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for methyl bixin/ (bixin dimethyl ester) (NP0300948)

MOL for NP0300948 (methyl bixin/ (bixin dimethyl ester))

3D MOL for NP0300948 (methyl bixin/ (bixin dimethyl ester))

3D SDF for NP0300948 (methyl bixin/ (bixin dimethyl ester))

3D-SDF for NP0300948 (methyl bixin/ (bixin dimethyl ester))

PDB for NP0300948 (methyl bixin/ (bixin dimethyl ester))

3D PDB for NP0300948 (methyl bixin/ (bixin dimethyl ester))

SMILES for NP0300948 (methyl bixin/ (bixin dimethyl ester))

INCHI for NP0300948 (methyl bixin/ (bixin dimethyl ester))

Structure for NP0300948 (methyl bixin/ (bixin dimethyl ester))

3D Structure for NP0300948 (methyl bixin/ (bixin dimethyl ester))