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Showing NP-Card for 8'-Apo-b-caroten-8'-ol (NP0049925)

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Record Information
Version2.0
Created at2022-03-17 21:20:19 UTC
Updated at2022-03-17 21:20:20 UTC
NP-MRD IDNP0049925
Secondary Accession NumbersNone
Natural Product Identification
Common Name8'-Apo-b-caroten-8'-ol
Description8'-Apo-b-caroten-8'-ol belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. 8'-Apo-b-caroten-8'-ol is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0049925 (8'-Apo-b-caroten-8'-ol)


  Mrv0541 02241221552D          

 31 31  0  0  0  0            999 V2000
   -2.4744    0.0821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8869    0.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0620    1.0721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8869    1.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5469    2.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2892    1.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2892    0.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0317    0.4946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6293    0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6293   -0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2892   -0.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2892   -1.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0317   -2.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5469   -2.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8869   -1.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1444   -2.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4020   -1.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7428   -2.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4020   -0.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7428   -0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7428    0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0004    0.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7421    0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7421   -0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4020    0.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1444    0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8869    0.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5469    0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5469   -0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2892    0.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0317    0.4121    0.0000 O   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
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 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
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
Download

3D MOL for NP0049925 (8'-Apo-b-caroten-8'-ol)

Download
3D SDF for NP0049925 (8'-Apo-b-caroten-8'-ol)

  Mrv0541 02241221552D          

 31 31  0  0  0  0            999 V2000
   -2.4744    0.0821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8869    0.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0620    1.0721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8869    1.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5469    2.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2892    1.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2892    0.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0317    0.4946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6293    0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6293   -0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2892   -0.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2892   -1.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0317   -2.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5469   -2.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8869   -1.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1444   -2.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4020   -1.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7428   -2.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4020   -0.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7428   -0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7428    0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0004    0.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7421    0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7421   -0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4020    0.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1444    0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8869    0.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5469    0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5469   -0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2892    0.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0317    0.4121    0.0000 O   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
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 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
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0049925

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C(CO)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(/C)\C=C\C1=C(C)CCCC1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C30H42O/c1-24(13-8-9-14-25(2)16-11-18-27(4)23-31)15-10-17-26(3)20-21-29-28(5)19-12-22-30(29,6)7/h8-11,13-18,20-21,31H,12,19,22-23H2,1-7H3/b9-8+,15-10+,16-11+,21-20+,24-13+,25-14+,26-17-,27-18+

> <INCHI_KEY>
YKSARTKNUYWHKA-IPIGPKAOSA-N

> <FORMULA>
C30H42O

> <MOLECULAR_WEIGHT>
418.6539

> <EXACT_MASS>
418.323565966

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
54.049393250475674

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E,4E,6E,8E,10E,12E,14Z,16E)-2,6,11,15-tetramethyl-17-(2,6,6-trimethylcyclohex-1-en-1-yl)heptadeca-2,4,6,8,10,12,14,16-octaen-1-ol

> <ALOGPS_LOGP>
7.79

> <JCHEM_LOGP>
7.289678409666668

> <ALOGPS_LOGS>
-5.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.75904463664036

> <JCHEM_PKA_STRONGEST_BASIC>
-2.029393875933504

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
147.76180000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.58e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E,4E,6E,8E,10E,12E,14Z,16E)-2,6,11,15-tetramethyl-17-(2,6,6-trimethylcyclohex-1-en-1-yl)heptadeca-2,4,6,8,10,12,14,16-octaen-1-ol

> <JCHEM_VEBER_RULE>
1

$$$$

Download
3D-SDF for NP0049925 (8'-Apo-b-caroten-8'-ol)
Download
PDB for NP0049925 (8'-Apo-b-caroten-8'-ol)
HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -4.619   0.153   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.389   1.539   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.849   2.001   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.389   3.079   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.621   3.849   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -8.007   3.079   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -8.007   1.539   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -9.393   0.923   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -6.775   0.769   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.775  -0.769   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -8.007  -1.539   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -8.007  -3.079   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -9.393  -3.849   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -6.621  -3.849   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.389  -3.079   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.003  -3.849   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.617  -3.079   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.387  -3.849   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.617  -1.539   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.387  -0.769   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.387   0.769   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.001   1.539   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.385   0.769   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.385  -0.769   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.617   1.539   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.003   0.769   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.389   1.539   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.621   0.769   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.621  -0.769   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.007   1.539   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       9.393   0.769   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4    9                                             
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    2    7   10                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   62    0
END

Download
3D PDB for NP0049925 (8'-Apo-b-caroten-8'-ol)
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SMILES for NP0049925 (8'-Apo-b-caroten-8'-ol)
C\C(CO)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(/C)\C=C\C1=C(C)CCCC1(C)C
Download
INCHI for NP0049925 (8'-Apo-b-caroten-8'-ol)
InChI=1S/C30H42O/c1-24(13-8-9-14-25(2)16-11-18-27(4)23-31)15-10-17-26(3)20-21-29-28(5)19-12-22-30(29,6)7/h8-11,13-18,20-21,31H,12,19,22-23H2,1-7H3/b9-8+,15-10+,16-11+,21-20+,24-13+,25-14+,26-17-,27-18+
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View in JSmol
SynonymsNot Available
Chemical FormulaC30H42O
Average Mass418.6539 Da
Monoisotopic Mass418.32357 Da
IUPAC Name(2E,4E,6E,8E,10E,12E,14Z,16E)-2,6,11,15-tetramethyl-17-(2,6,6-trimethylcyclohex-1-en-1-yl)heptadeca-2,4,6,8,10,12,14,16-octaen-1-ol
Traditional Name(2E,4E,6E,8E,10E,12E,14Z,16E)-2,6,11,15-tetramethyl-17-(2,6,6-trimethylcyclohex-1-en-1-yl)heptadeca-2,4,6,8,10,12,14,16-octaen-1-ol
CAS Registry Number6541-41-9
SMILES
C\C(CO)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(/C)\C=C\C1=C(C)CCCC1(C)C
InChI Identifier
InChI=1S/C30H42O/c1-24(13-8-9-14-25(2)16-11-18-27(4)23-31)15-10-17-26(3)20-21-29-28(5)19-12-22-30(29,6)7/h8-11,13-18,20-21,31H,12,19,22-23H2,1-7H3/b9-8+,15-10+,16-11+,21-20+,24-13+,25-14+,26-17-,27-18+
InChI KeyYKSARTKNUYWHKA-IPIGPKAOSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Citrus reticulataFooDB
Chemical Taxonomy
Description Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassPrenol lipids  
Sub ClassTriterpenoids  
Direct ParentTriterpenoids  
Alternative Parents
Substituents
  • Triterpenoid
    • 

  • Long chain fatty alcohol
    • 

  • Fatty alcohol
    • 

  • Fatty acyl
    • 

  • Organic oxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Primary alcohol
    • 

  • Organooxygen compound
    • 

  • Alcohol
    • 

  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP7.79ALOGPS
logP7.29ChemAxon
logS-5.7ALOGPS
pKa (Strongest Acidic)16.76ChemAxon
pKa (Strongest Basic)-2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity147.76 m³·mol⁻¹ChemAxon
Polarizability54.05 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB021728  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available