NP-MRD: Showing NP-Card for trans-Geranylgeranylbixin (NP0338254)

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Record Information

Version

2.0

Created at

2024-09-11 14:36:24 UTC

Updated at

2024-09-11 14:36:25 UTC

NP-MRD ID

NP0338254

Secondary Accession Numbers

None

Natural Product Identification

Common Name

trans-Geranylgeranylbixin

Description

Trans-Geranylgeranylbixin 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. Trans-Geranylgeranylbixin is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 05061307462D          

 49 48  0  0  0  0            999 V2000
   -7.8375   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8375   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3625   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1875   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7125   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6000   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3625   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1250   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4250   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9500   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -6.4302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -7.1447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 12 11  2  0  0  0  0
 18 13  1  0  0  0  0
 19 11  1  0  0  0  0
 20 12  1  0  0  0  0
 21 13  1  0  0  0  0
 22 15  2  0  0  0  0
 23 16  2  0  0  0  0
 24 14  1  0  0  0  0
 25 14  1  0  0  0  0
 26 17  1  0  0  0  0
 27 15  1  0  0  0  0
 28 16  1  0  0  0  0
 29 17  1  0  0  0  0
 32 30  2  0  0  0  0
 33 31  2  0  0  0  0
 35 34  1  0  0  0  0
 36  1  1  0  0  0  0
 36  2  1  0  0  0  0
 36 18  2  0  0  0  0
 37  3  1  0  0  0  0
 37 19  2  0  0  0  0
 37 22  1  0  0  0  0
 38  4  1  0  0  0  0
 38 20  2  0  0  0  0
 38 23  1  0  0  0  0
 39  5  1  0  0  0  0
 39 21  1  0  0  0  0
 39 24  2  0  0  0  0
 40  6  1  0  0  0  0
 40 25  1  0  0  0  0
 40 26  2  0  0  0  0
 41  7  1  0  0  0  0
 41 27  2  0  0  0  0
 41 30  1  0  0  0  0
 42  8  1  0  0  0  0
 42 28  2  0  0  0  0
 42 31  1  0  0  0  0
 43  9  1  0  0  0  0
 43 29  1  0  0  0  0
 43 34  2  0  0  0  0
 44 32  1  0  0  0  0
 45 33  1  0  0  0  0
 46 44  2  0  0  0  0
 47 45  2  0  0  0  0
 48 10  1  0  0  0  0
 48 44  1  0  0  0  0
 49 35  1  0  0  0  0
 49 45  1  0  0  0  0
M  END


  Mrv0541 05061307462D          

 49 48  0  0  0  0            999 V2000
   -7.8375   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8375   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3625   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1875   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7125   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6000   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3625   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1250   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4250   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9500   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -6.4302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -7.1447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 12 11  2  0  0  0  0
 18 13  1  0  0  0  0
 19 11  1  0  0  0  0
 20 12  1  0  0  0  0
 21 13  1  0  0  0  0
 22 15  2  0  0  0  0
 23 16  2  0  0  0  0
 24 14  1  0  0  0  0
 25 14  1  0  0  0  0
 26 17  1  0  0  0  0
 27 15  1  0  0  0  0
 28 16  1  0  0  0  0
 29 17  1  0  0  0  0
 32 30  2  0  0  0  0
 33 31  2  0  0  0  0
 35 34  1  0  0  0  0
 36  1  1  0  0  0  0
 36  2  1  0  0  0  0
 36 18  2  0  0  0  0
 37  3  1  0  0  0  0
 37 19  2  0  0  0  0
 37 22  1  0  0  0  0
 38  4  1  0  0  0  0
 38 20  2  0  0  0  0
 38 23  1  0  0  0  0
 39  5  1  0  0  0  0
 39 21  1  0  0  0  0
 39 24  2  0  0  0  0
 40  6  1  0  0  0  0
 40 25  1  0  0  0  0
 40 26  2  0  0  0  0
 41  7  1  0  0  0  0
 41 27  2  0  0  0  0
 41 30  1  0  0  0  0
 42  8  1  0  0  0  0
 42 28  2  0  0  0  0
 42 31  1  0  0  0  0
 43  9  1  0  0  0  0
 43 29  1  0  0  0  0
 43 34  2  0  0  0  0
 44 32  1  0  0  0  0
 45 33  1  0  0  0  0
 46 44  2  0  0  0  0
 47 45  2  0  0  0  0
 48 10  1  0  0  0  0
 48 44  1  0  0  0  0
 49 35  1  0  0  0  0
 49 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0338254

> <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\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C45H62O4/c1-36(2)18-13-21-39(5)24-14-25-40(6)26-17-29-43(9)34-35-49-45(47)33-31-42(8)28-16-23-38(4)20-12-11-19-37(3)22-15-27-41(7)30-32-44(46)48-10/h11-12,15-16,18-20,22-24,26-28,30-34H,13-14,17,21,25,29,35H2,1-10H3/b12-11+,22-15-,23-16+,32-30-,33-31-,37-19+,38-20-,39-24+,40-26+,41-27-,42-28-,43-34-

> <INCHI_KEY>
DFRROFUPJNRAIP-UGJJRUAASA-N

> <FORMULA>
C45H62O4

> <MOLECULAR_WEIGHT>
666.9714

> <EXACT_MASS>
666.464810472

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
83.33019823387764

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-methyl 20-(2Z,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl (2Z,4Z,6Z,8E,10E,12Z,14E,16Z,18Z)-4,8,13,17-tetramethylicosa-2,4,6,8,10,12,14,16,18-nonaenedioate

> <ALOGPS_LOGP>
9.15

> <JCHEM_LOGP>
12.24909983533333

> <ALOGPS_LOGS>
-6.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.5070091426294425

> <JCHEM_POLAR_SURFACE_AREA>
52.60000000000001

> <JCHEM_REFRACTIVITY>
224.34800000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.07e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-methyl 20-(2Z,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl (2Z,4Z,6Z,8E,10E,12Z,14E,16Z,18Z)-4,8,13,17-tetramethylicosa-2,4,6,8,10,12,14,16,18-nonaenedioate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0     -14.630  -9.336   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -14.630  -6.668   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.470 -12.003   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.550  -6.668   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -10.010  -4.001   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.390  -1.334   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.850 -12.003   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.620  -5.335   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.770   1.334   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.770 -12.003   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.550 -12.003   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.780 -10.669   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -11.550  -6.668   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -6.930  -4.001   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.930 -14.671   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.470  -6.668   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.310  -1.334   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -12.320  -8.002   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.780 -13.337   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.550  -9.336   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -10.010  -6.668   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.470 -14.671   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.240  -8.002   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -7.700  -5.335   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -5.390  -4.001   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.080  -2.667   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.160 -13.337   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.930  -6.668   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.850 -14.671   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.930  -4.001   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.310 -14.671   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.160  -2.667   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -13.860  -8.002   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       9.240 -13.337   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      10.780  -8.002   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -9.240  -5.335   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -4.620  -2.667   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       4.620 -13.337   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       6.160  -5.335   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       1.540 -13.337   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       4.620  -2.667   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       2.310 -12.003   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       3.850  -4.001   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       0.000 -13.337   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       3.850  -1.334   0.000  0.00  0.00           O+0
CONECT    1   36                                                            
CONECT    2   36                                                            
CONECT    3   37                                                            
CONECT    4   38                                                            
CONECT    5   39                                                            
CONECT    6   40                                                            
CONECT    7   41                                                            
CONECT    8   42                                                            
CONECT    9   43                                                            
CONECT   10   48                                                            
CONECT   11   12   19                                                       
CONECT   12   11   20                                                       
CONECT   13   18   21                                                       
CONECT   14   24   25                                                       
CONECT   15   22   27                                                       
CONECT   16   23   28                                                       
CONECT   17   26   29                                                       
CONECT   18   13   36                                                       
CONECT   19   11   37                                                       
CONECT   20   12   38                                                       
CONECT   21   13   39                                                       
CONECT   22   15   37                                                       
CONECT   23   16   38                                                       
CONECT   24   14   39                                                       
CONECT   25   14   40                                                       
CONECT   26   17   40                                                       
CONECT   27   15   41                                                       
CONECT   28   16   42                                                       
CONECT   29   17   43                                                       
CONECT   30   32   41                                                       
CONECT   31   33   42                                                       
CONECT   32   30   44                                                       
CONECT   33   31   45                                                       
CONECT   34   35   43                                                       
CONECT   35   34   49                                                       
CONECT   36    1    2   18                                                  
CONECT   37    3   19   22                                                  
CONECT   38    4   20   23                                                  
CONECT   39    5   21   24                                                  
CONECT   40    6   25   26                                                  
CONECT   41    7   27   30                                                  
CONECT   42    8   28   31                                                  
CONECT   43    9   29   34                                                  
CONECT   44   32   46   48                                                  
CONECT   45   33   47   49                                                  
CONECT   46   44                                                            
CONECT   47   45                                                            
CONECT   48   10   44                                                       
CONECT   49   35   45                                                       
MASTER        0    0    0    0    0    0    0    0   49    0   96    0
END

View in JSmol

Synonyms

Value	Source
1-Methyl 20-(2Z,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl (2Z,4Z,6Z,8E,10E,12Z,14E,16Z,18Z)-4,8,13,17-tetramethylicosa-2,4,6,8,10,12,14,16,18-nonaenedioic acid	Generator

Chemical Formula

C₄₅H₆₂O₄

Average Mass

666.9714 Da

Monoisotopic Mass

666.46481 Da

IUPAC Name

1-methyl 20-(2Z,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl (2Z,4Z,6Z,8E,10E,12Z,14E,16Z,18Z)-4,8,13,17-tetramethylicosa-2,4,6,8,10,12,14,16,18-nonaenedioate

Traditional Name

1-methyl 20-(2Z,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl (2Z,4Z,6Z,8E,10E,12Z,14E,16Z,18Z)-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\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C

InChI Identifier

InChI=1S/C45H62O4/c1-36(2)18-13-21-39(5)24-14-25-40(6)26-17-29-43(9)34-35-49-45(47)33-31-42(8)28-16-23-38(4)20-12-11-19-37(3)22-15-27-41(7)30-32-44(46)48-10/h11-12,15-16,18-20,22-24,26-28,30-34H,13-14,17,21,25,29,35H2,1-10H3/b12-11+,22-15-,23-16+,32-30-,33-31-,37-19+,38-20-,39-24+,40-26+,41-27-,42-28-,43-34-

InChI Key

DFRROFUPJNRAIP-UGJJRUAASA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

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 alcohol ester
Fatty acid ester
Dicarboxylic acid or derivatives
Fatty acyl
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Methyl ester
Carboxylic acid ester
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
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	9.15	ALOGPS
logP	12.25	ChemAxon
logS	-6.3	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	23	ChemAxon
Refractivity	224.35 m³·mol⁻¹	ChemAxon
Polarizability	83.33 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

HMDB0034387

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB012772

KNApSAcK ID

Not Available

Chemspider ID

30777055

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131751556

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for trans-Geranylgeranylbixin (NP0338254)

MOL for NP0338254 (trans-Geranylgeranylbixin)

3D MOL for NP0338254 (trans-Geranylgeranylbixin)

3D SDF for NP0338254 (trans-Geranylgeranylbixin)

3D-SDF for NP0338254 (trans-Geranylgeranylbixin)

PDB for NP0338254 (trans-Geranylgeranylbixin)

3D PDB for NP0338254 (trans-Geranylgeranylbixin)

SMILES for NP0338254 (trans-Geranylgeranylbixin)

INCHI for NP0338254 (trans-Geranylgeranylbixin)

Structure for NP0338254 (trans-Geranylgeranylbixin)

3D Structure for NP0338254 (trans-Geranylgeranylbixin)