NP-MRD: Showing NP-Card for Bixin (NP0052226)

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Record Information

Version

2.0

Created at

2022-04-27 23:21:49 UTC

Updated at

2022-04-27 23:21:50 UTC

NP-MRD ID

NP0052226

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Bixin

Description

Alpha-Bixin, also known as a-bixin or isobixin, 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. Bixin is found in Apis cerana and Bixa orellana . Alpha-Bixin is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 10291204192D          

 29 28  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
    5.4133    1.3554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4133    0.5304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1278    0.1179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6989    0.1179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1278   -0.7071    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
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  1  0  0  0  0
M  END

     RDKit          3D

 59 58  0  0  0  0  0  0  0  0999 V2000
    8.6207    2.1071    3.7455 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3713    1.3565    2.5759 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3605    0.8060    1.7819 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5541    0.9830    2.1154 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0341    0.0360    0.5829 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7557   -0.1594    0.2200 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5160   -0.9338   -0.9805 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6556   -1.4947   -1.7886 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2895   -1.1509   -1.3734 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0908   -0.6714   -0.6954 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8801   -0.9046   -1.1131 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6486   -0.4520   -0.4775 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5982    0.3525    0.7675 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4576   -0.7474   -1.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2115   -0.3150   -0.3996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9690   -0.5768   -0.8831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1460   -0.0919   -0.1955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3563   -0.3662   -0.7084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3815   -1.1496   -1.9478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4815    0.1510    0.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7190   -0.0624   -0.3913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8668    0.4380    0.3216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1035    0.2439   -0.0683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4249   -0.5138   -1.2838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2241    0.8024    0.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4778    0.6392    0.3625 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5490    1.2238    1.1910 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7477    1.0680    0.8578 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2189    1.9497    2.3475 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5508    2.7150    3.6914 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7621    2.8261    3.8326 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6263    1.4105    4.6172 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8075   -0.3862   -0.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0338    0.2820    0.8592 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1736   -2.2057   -1.1022 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3740   -0.7001   -2.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2762   -2.0634   -2.6581 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1798   -1.7496   -2.2986 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2135   -0.0922    0.1992 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7834   -1.4916   -2.0180 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9732   -0.1737    1.5412 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0964    1.3445    0.5867 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5899    0.5876    1.1752 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4429   -1.3319   -1.9106 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2643    0.2719    0.5235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0444   -1.1641   -1.8028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0573    0.4819    0.7142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3686   -1.2972   -2.3976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7516   -0.6390   -2.7168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9223   -2.1668   -1.7559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3745    0.7277    0.9484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8226   -0.6272   -1.2994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7020    1.0055    1.2299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8338    0.1645   -2.0865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3120   -1.1678   -1.0116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6432   -1.1470   -1.6955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0156    1.3781    1.6260 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7547    0.0949   -0.5154 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9230    2.5461    2.7709 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 29  1  0
 27 28  2  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  5 33  1  0
  6 34  1  0
  8 35  1  0
  8 36  1  0
  8 37  1  0
  9 38  1  0
 10 39  1  0
 11 40  1  0
 13 41  1  0
 13 42  1  0
 13 43  1  0
 14 44  1  0
 15 45  1  0
 16 46  1  0
 17 47  1  0
 19 48  1  0
 19 49  1  0
 19 50  1  0
 20 51  1  0
 21 52  1  0
 22 53  1  0
 24 54  1  0
 24 55  1  0
 24 56  1  0
 25 57  1  0
 26 58  1  0
 29 59  1  0
M  END


  Mrv0541 10291204192D          

 29 28  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
    5.4133    1.3554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4133    0.5304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1278    0.1179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6989    0.1179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1278   -0.7071    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
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0052226

> <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)=O

> <INCHI_IDENTIFIER>
InChI=1S/C25H30O4/c1-20(12-8-14-22(3)16-18-24(26)27)10-6-7-11-21(2)13-9-15-23(4)17-19-25(28)29-5/h6-19H,1-5H3,(H,26,27)/b7-6+,12-8+,13-9+,18-16+,19-17+,20-10+,21-11+,22-14+,23-15-

> <INCHI_KEY>
RAFGELQLHMBRHD-SLEZCNMESA-N

> <FORMULA>
C25H30O4

> <MOLECULAR_WEIGHT>
394.5033

> <EXACT_MASS>
394.214409448

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
47.098047147791625

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E,4E,6E,8E,10E,12E,14E,16Z,18E)-20-methoxy-4,8,13,17-tetramethyl-20-oxoicosa-2,4,6,8,10,12,14,16,18-nonaenoic acid

> <ALOGPS_LOGP>
6.00

> <JCHEM_LOGP>
5.529483531333334

> <ALOGPS_LOGS>
-5.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.006181302265473

> <JCHEM_PKA_STRONGEST_BASIC>
-6.799704490920508

> <JCHEM_POLAR_SURFACE_AREA>
63.6

> <JCHEM_REFRACTIVITY>
129.0529

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.44e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bixin

> <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      10.105   2.530   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.105   0.990   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      11.439   0.220   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       8.771   0.220   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      11.439  -1.320   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
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                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26   29                                                       
CONECT   28   26                                                            
CONECT   29   27                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   56    0
END

View in JSmol

Synonyms

Value	Source
Methyl (9-cis)-hydrogen-6,6'-diapo-psi,psi-carotenedioate	Kegg
Methyl (9-cis)-hydrogen-6,6'-diapo-psi,psi-carotenedioic acid	Generator
a-Bixin	Generator
Α-bixin	Generator
6'-Methyl hydrogen 9'-cis-6,6'-diapocarotene-6,6'-dioate	HMDB
6'-Methyl hydrogen 9'-Z-6,6'-diapocarotene-6,6'-dioate	HMDB
6'-Methyl hydrogen 9'-cis-6,6'-diapocarotene-6,6'-dioic acid	HMDB
6'-Methyl hydrogen 9'-Z-6,6'-diapocarotene-6,6'-dioic acid	HMDB
Isobixin	HMDB
Stable bixin	HMDB

Chemical Formula

C₂₅H₃₀O₄

Average Mass

394.5033 Da

Monoisotopic Mass

394.21441 Da

IUPAC Name

(2E,4E,6E,8E,10E,12E,14E,16Z,18E)-20-methoxy-4,8,13,17-tetramethyl-20-oxoicosa-2,4,6,8,10,12,14,16,18-nonaenoic acid

Traditional Name

bixin

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)=O

InChI Identifier

InChI=1S/C25H30O4/c1-20(12-8-14-22(3)16-18-24(26)27)10-6-7-11-21(2)13-9-15-23(4)17-19-25(28)29-5/h6-19H,1-5H3,(H,26,27)/b7-6+,12-8+,13-9+,18-16+,19-17+,20-10+,21-11+,22-14+,23-15-

InChI Key

RAFGELQLHMBRHD-SLEZCNMESA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Apis cerana	LOTUS Database	35616633
Bixa orellana	Plant	KNApSAcK

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

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

dicarboxylic acid monoester (CHEBI:3136 )
methyl ester (CHEBI:3136 )
carotenoic acid (CHEBI:3136 )
C40 isoprenoids (tetraterpenes) (C08582 )

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	ALOGPS
logP	5.53	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	5.01	ChemAxon
pKa (Strongest Basic)	-6.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	63.6 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	129.05 m³·mol⁻¹	ChemAxon
Polarizability	47.1 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon