NP-MRD: Showing NP-Card for 10',11'-Didehydro-5,8,11',12'-tetrahydro-10'-apo-beta-carotene-3,5,8-triol (NP0084897)

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Record Information

Version

2.0

Created at

2022-04-29 05:30:40 UTC

Updated at

2022-04-29 05:30:40 UTC

NP-MRD ID

NP0084897

Secondary Accession Numbers

None

Natural Product Identification

Common Name

10',11'-Didehydro-5,8,11',12'-tetrahydro-10'-apo-beta-carotene-3,5,8-triol

Description

(6E)-6-[(3E,5E,7E,9E,11E)-2-hydroxy-3,7,12-trimethylpentadeca-3,5,7,9,11,14-hexaen-1-ylidene]-1,5,5-trimethylcyclohexane-1,3-diol belongs to the class of organic compounds known as sesterterpenoids. These are terpenes composed of five consecutive isoprene units. 10',11'-Didehydro-5,8,11',12'-tetrahydro-10'-apo-beta-carotene-3,5,8-triol is found in Persea americana . Based on a literature review very few articles have been published on (6E)-6-[(3E,5E,7E,9E,11E)-2-hydroxy-3,7,12-trimethylpentadeca-3,5,7,9,11,14-hexaen-1-ylidene]-1,5,5-trimethylcyclohexane-1,3-diol.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292207302D          

 30 30  0  0  0  0            999 V2000
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    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
   -0.2822   -0.7752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8125    0.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1842    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    9.9000    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  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
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 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
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 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
M  END

     RDKit          3D

 70 70  0  0  0  0  0  0  0  0999 V2000
   11.4032    0.1309   -1.9406 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0453    0.2318    0.8671 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4573   -0.1567    2.0717 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8185    0.1355   -0.3297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1261    0.0652   -0.4554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9355    0.0852    0.7587 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9837   -1.2222    1.5081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8050    1.2914    1.6354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3796    0.2130    0.1803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4546    1.3444   -0.7902 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.8203    1.6645   -0.9407 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8873    0.8201   -2.0877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6980   -0.0357   -1.8432 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9582   -1.5020   -2.0945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7260    0.3812   -2.7833 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8972    0.6895   -2.7435 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2232   -0.9286   -2.0120 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1865    1.8675   -0.7461 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9674    0.1754    1.1766 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8871    2.5109    1.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4772    2.6301   -0.0903 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2263    2.1921    1.6804 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0440   -1.1100    0.0568 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5031    1.5452    0.7642 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0867    1.3225    0.8163 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7983   -1.9632   -0.9844 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4765   -2.5223    0.0539 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1254   -2.4283    0.7642 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7742    1.0906    0.8619 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7184   -1.6435    0.2495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5477    1.1589    0.9797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0782   -2.1615   -0.5565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5169   -2.4946    1.2006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7680   -2.1713   -0.0461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7336    1.3218    0.9636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2725    0.4902    2.8122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2363    0.1212   -1.2807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9523   -1.7917    1.3558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2387   -1.9782    1.1260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9532   -1.1095    2.6143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8000    1.0389    2.7392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9878    1.9886    1.3544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7038    1.9862    1.5982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6401   -0.7573   -0.2873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0573    0.3372    1.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4001   -0.3671   -3.3191 H   0  0  0  0  0  0  0  0  0  0  0  0
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 24 25  1  0
 25 26  1  0
 25 27  1  0
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 28 29  1  0
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 28 20  1  0
  5 36  1  0
  5 37  1  0
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  3 34  1  0
  3 35  1  0
  2 33  1  0
  1 31  1  0
  1 32  1  0
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  7 40  1  0
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 11 43  1  0
 11 44  1  0
 11 45  1  0
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 29 68  1  0
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 30 70  1  0
M  END


  Mrv1652304292207302D          

 30 30  0  0  0  0            999 V2000
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    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
   -0.2822   -0.7752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8125    0.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 29 30  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0084897

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C(CC=C)=C/C=C/C=C(\C)/C=C/C=C(\C)C(O)\C=C1/C(C)(C)CC(O)CC1(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C27H40O3/c1-8-12-20(2)13-9-10-14-21(3)15-11-16-22(4)24(29)17-25-26(5,6)18-23(28)19-27(25,7)30/h8-11,13-17,23-24,28-30H,1,12,18-19H2,2-7H3/b10-9+,15-11+,20-13+,21-14+,22-16+,25-17+

> <INCHI_KEY>
JPXAXNVNJAVGLE-FLCVRHTJSA-N

> <FORMULA>
C27H40O3

> <MOLECULAR_WEIGHT>
412.614

> <EXACT_MASS>
412.297745148

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_POLARIZABILITY>
50.13930770143823

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6E)-6-[(3E,5E,7E,9E,11E)-2-hydroxy-3,7,12-trimethylpentadeca-3,5,7,9,11,14-hexaen-1-ylidene]-1,5,5-trimethylcyclohexane-1,3-diol

> <ALOGPS_LOGP>
5.61

> <JCHEM_LOGP>
4.491716138000001

> <ALOGPS_LOGS>
-4.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.52566534226601

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.944160490052798

> <JCHEM_PKA_STRONGEST_BASIC>
-2.742145566541889

> <JCHEM_POLAR_SURFACE_AREA>
60.69

> <JCHEM_REFRACTIVITY>
134.0565

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.92e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6E)-6-[(3E,5E,7E,9E,11E)-2-hydroxy-3,7,12-trimethylpentadeca-3,5,7,9,11,14-hexaen-1-ylidene]-1,5,5-trimethylcyclohexane-1,3-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -0.527  -1.447   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -1.517   0.267   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.324   3.490   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.344   3.490   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.001   6.930   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.001   8.470   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -5.335   9.240   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -6.668   8.470   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -5.335  10.780   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -6.668  11.550   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -6.668  13.090   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -8.002  13.860   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -8.002  15.400   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -6.668  16.170   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -9.336  16.170   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -9.336  17.710   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -10.669  18.480   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6   11                                             
CONECT    5    4                                                            
CONECT    6    4                                                            
CONECT    7    2    8                                                       
CONECT    8    7    9   10   11                                             
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    8    4   12                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   60    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₇H₄₀O₃

Average Mass

412.6140 Da

Monoisotopic Mass

412.29775 Da

IUPAC Name

(6E)-6-[(3E,5E,7E,9E,11E)-2-hydroxy-3,7,12-trimethylpentadeca-3,5,7,9,11,14-hexaen-1-ylidene]-1,5,5-trimethylcyclohexane-1,3-diol

Traditional Name

(6E)-6-[(3E,5E,7E,9E,11E)-2-hydroxy-3,7,12-trimethylpentadeca-3,5,7,9,11,14-hexaen-1-ylidene]-1,5,5-trimethylcyclohexane-1,3-diol

CAS Registry Number

Not Available

SMILES

C\C(CC=C)=C/C=C/C=C(\C)/C=C/C=C(\C)C(O)\C=C1/C(C)(C)CC(O)CC1(C)O

InChI Identifier

InChI=1S/C27H40O3/c1-8-12-20(2)13-9-10-14-21(3)15-11-16-22(4)24(29)17-25-26(5,6)18-23(28)19-27(25,7)30/h8-11,13-17,23-24,28-30H,1,12,18-19H2,2-7H3/b10-9+,15-11+,20-13+,21-14+,22-16+,25-17+

InChI Key

JPXAXNVNJAVGLE-FLCVRHTJSA-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
Persea americana	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sesterterpenoids. These are terpenes composed of five consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesterterpenoids

Direct Parent

Sesterterpenoids

Alternative Parents

Substituents

Sesterterpenoid
Long chain fatty alcohol
Fatty alcohol
Fatty acyl
Tertiary alcohol
Cyclic alcohol
Secondary alcohol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic 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	5.61	ALOGPS
logP	4.49	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	13.94	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	60.69 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	134.06 m³·mol⁻¹	ChemAxon
Polarizability	50.14 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00054522

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

163184151

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for 10',11'-Didehydro-5,8,11',12'-tetrahydro-10'-apo-beta-carotene-3,5,8-triol (NP0084897)

MOL for NP0084897 (10',11'-Didehydro-5,8,11',12'-tetrahydro-10'-apo-beta-carotene-3,5,8-triol)

3D MOL for NP0084897 (10',11'-Didehydro-5,8,11',12'-tetrahydro-10'-apo-beta-carotene-3,5,8-triol)

3D SDF for NP0084897 (10',11'-Didehydro-5,8,11',12'-tetrahydro-10'-apo-beta-carotene-3,5,8-triol)

3D-SDF for NP0084897 (10',11'-Didehydro-5,8,11',12'-tetrahydro-10'-apo-beta-carotene-3,5,8-triol)

PDB for NP0084897 (10',11'-Didehydro-5,8,11',12'-tetrahydro-10'-apo-beta-carotene-3,5,8-triol)

3D PDB for NP0084897 (10',11'-Didehydro-5,8,11',12'-tetrahydro-10'-apo-beta-carotene-3,5,8-triol)

SMILES for NP0084897 (10',11'-Didehydro-5,8,11',12'-tetrahydro-10'-apo-beta-carotene-3,5,8-triol)

INCHI for NP0084897 (10',11'-Didehydro-5,8,11',12'-tetrahydro-10'-apo-beta-carotene-3,5,8-triol)

Structure for NP0084897 (10',11'-Didehydro-5,8,11',12'-tetrahydro-10'-apo-beta-carotene-3,5,8-triol)

3D Structure for NP0084897 (10',11'-Didehydro-5,8,11',12'-tetrahydro-10'-apo-beta-carotene-3,5,8-triol)