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Showing NP-Card for 7'-Carboxy-gamma-tocotrienol (NP0339101)

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Record Information
Version2.0
Created at2024-09-11 19:41:09 UTC
Updated at2024-09-11 19:41:10 UTC
NP-MRD IDNP0339101
Secondary Accession NumbersNone
Natural Product Identification
Common Name7'-Carboxy-gamma-tocotrienol
Description Based on a literature review very few articles have been published on 7'-Carboxy-gamma-tocotrienol.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0339101 (7'-Carboxy-gamma-tocotrienol)

            
  Mrv2104 05262322132D          

 24 25  0  0  0  0            999 V2000
 9984.9062 9989.3687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9983.4770 9988.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9983.4770 9986.8829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9987.7587 9988.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9988.4727 9988.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9989.1885 9988.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9989.9019 9988.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9990.6176 9988.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9991.3312 9988.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9992.0469 9988.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9992.7625 9988.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9992.0469 9989.3646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9989.9019 9987.3027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9987.0441 9988.9541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9984.9062 9988.5370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9984.1917 9988.1243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9984.1916 9987.2994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9984.9061 9986.8870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9986.3321 9988.5371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9985.6176 9988.1245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9985.6176 9987.2994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9986.3321 9986.8871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9987.0465 9987.2994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9987.0465 9988.1245    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 16  2  1  0  0  0  0
 17  3  1  0  0  0  0
  1 15  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 19 20  1  0  0  0  0
 19 24  1  0  0  0  0
 24 14  1  1  0  0  0
 24  4  1  0  0  0  0
 20 15  2  0  0  0  0
 18 21  2  0  0  0  0
M  END
Download

3D MOL for NP0339101 (7'-Carboxy-gamma-tocotrienol)

Download
3D SDF for NP0339101 (7'-Carboxy-gamma-tocotrienol)
            
  Mrv2104 05262322132D          

 24 25  0  0  0  0            999 V2000
 9984.9062 9989.3687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9983.4770 9988.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9983.4770 9986.8829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9987.7587 9988.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9988.4727 9988.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9989.1885 9988.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9989.9019 9988.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9990.6176 9988.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9991.3312 9988.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9992.0469 9988.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9992.7625 9988.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9992.0469 9989.3646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9989.9019 9987.3027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9987.0441 9988.9541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9984.9062 9988.5370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9984.1917 9988.1243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9984.1916 9987.2994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9984.9061 9986.8870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9986.3321 9988.5371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9985.6176 9988.1245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9985.6176 9987.2994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9986.3321 9986.8871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9987.0465 9987.2994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9987.0465 9988.1245    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 16  2  1  0  0  0  0
 17  3  1  0  0  0  0
  1 15  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 19 20  1  0  0  0  0
 19 24  1  0  0  0  0
 24 14  1  1  0  0  0
 24  4  1  0  0  0  0
 20 15  2  0  0  0  0
 18 21  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0339101

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C(CCC(O)=O)=C/CC[C@]1(C)CCC2=CC(O)=C(C)C(C)=C2O1

> <INCHI_IDENTIFIER>
InChI=1/C20H28O4/c1-13(7-8-18(22)23)6-5-10-20(4)11-9-16-12-17(21)14(2)15(3)19(16)24-20/h6,12,21H,5,7-11H2,1-4H3,(H,22,23)/b13-6+/t20-/s2

> <INCHI_KEY>
NECINJBBPZOJSN-YTEYCQPPNA-N

> <FORMULA>
C20H28O4

> <MOLECULAR_WEIGHT>
332.44

> <EXACT_MASS>
332.198759382

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
38.52932868101499

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4E)-7-[(2R)-6-hydroxy-2,7,8-trimethyl-3,4-dihydro-2H-1-benzopyran-2-yl]-4-methylhept-4-enoic acid

> <JCHEM_LOGP>
5.027024441666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.470422892163715

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.594557298322892

> <JCHEM_PKA_STRONGEST_BASIC>
-4.852470626854132

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
96.14509999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(4E)-7-[(2R)-6-hydroxy-2,7,8-trimethyl-3,4-dihydro-1-benzopyran-2-yl]-4-methylhept-4-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0339101 (7'-Carboxy-gamma-tocotrienol)
Download
PDB for NP0339101 (7'-Carboxy-gamma-tocotrienol)
HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0    8638.4928646.822   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    8635.8248645.274   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0    8635.8248642.181   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0    8643.8168645.274   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0    8645.1498644.504   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0    8646.4858645.274   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0    8647.8178644.504   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    8649.1538645.274   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    8650.4858644.504   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    8651.8218645.274   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0    8653.1578644.504   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0    8651.8218646.814   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0    8647.8178642.965   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    8642.4828646.048   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0    8638.4928645.269   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0    8637.1588644.499   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0    8637.1588642.959   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0    8638.4918642.189   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0    8641.1538645.269   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0    8639.8208644.499   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0    8639.8208642.959   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0    8641.1538642.189   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0    8642.4878642.959   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0    8642.4878644.499   0.000  0.00  0.00           C+0
CONECT    1   15                                                            
CONECT    2   16                                                            
CONECT    3   17                                                            
CONECT    4    5   24                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   13                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13    7                                                            
CONECT   14   24                                                            
CONECT   15   16    1   20                                                  
CONECT   16   15   17    2                                                  
CONECT   17   16   18    3                                                  
CONECT   18   17   21                                                       
CONECT   19   20   24                                                       
CONECT   20   21   19   15                                                  
CONECT   21   20   22   18                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   19   14    4                                             
MASTER        0    0    0    0    0    0    0    0   24    0   50    0
END

Download
3D PDB for NP0339101 (7'-Carboxy-gamma-tocotrienol)
Download
SMILES for NP0339101 (7'-Carboxy-gamma-tocotrienol)
C\C(CCC(O)=O)=C/CC[C@]1(C)CCC2=CC(O)=C(C)C(C)=C2O1
Download
INCHI for NP0339101 (7'-Carboxy-gamma-tocotrienol)
InChI=1/C20H28O4/c1-13(7-8-18(22)23)6-5-10-20(4)11-9-16-12-17(21)14(2)15(3)19(16)24-20/h6,12,21H,5,7-11H2,1-4H3,(H,22,23)/b13-6+/t20-/s2
Download
View in JSmol
Synonyms
ValueSource
7'-Carboxy-g-tocotrienolGenerator
7'-Carboxy-γ-tocotrienolGenerator
Chemical FormulaC20H28O4
Average Mass332.4400 Da
Monoisotopic Mass332.19876 Da
IUPAC Name(4E)-7-[(2R)-6-hydroxy-2,7,8-trimethyl-3,4-dihydro-2H-1-benzopyran-2-yl]-4-methylhept-4-enoic acid
Traditional Name(4E)-7-[(2R)-6-hydroxy-2,7,8-trimethyl-3,4-dihydro-1-benzopyran-2-yl]-4-methylhept-4-enoic acid
CAS Registry NumberNot Available
SMILES
C\C(CCC(O)=O)=C/CC[C@]1(C)CCC2=CC(O)=C(C)C(C)=C2O1
InChI Identifier
InChI=1/C20H28O4/c1-13(7-8-18(22)23)6-5-10-20(4)11-9-16-12-17(21)14(2)15(3)19(16)24-20/h6,12,21H,5,7-11H2,1-4H3,(H,22,23)/b13-6+/t20-/s2
InChI KeyNECINJBBPZOJSN-YTEYCQPPNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as 1-benzopyrans. These are organic aromatic compounds that 1-benzopyran, a bicyclic compound made up of a benzene ring fused to a pyran, so that the oxygen atom is at the 1-position.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassBenzopyrans  
Sub Class1-benzopyrans  
Direct Parent1-benzopyrans  
Alternative Parents
Substituents
  • 1-benzopyran
    • 

  • Medium-chain fatty acid
    • 

  • 1-hydroxy-2-unsubstituted benzenoid
    • 

  • Alkyl aryl ether
    • 

  • Branched fatty acid
    • 

  • Heterocyclic fatty acid
    • 

  • Hydroxy fatty acid
    • 

  • Methyl-branched fatty acid
    • 

  • Unsaturated fatty acid
    • 

  • Fatty acyl
    • 

  • Fatty acid
    • 

  • Benzenoid
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Oxacycle
    • 

  • Ether
    • 

  • Carboxylic acid
    • 

  • Carboxylic acid derivative
    • 

  • Organooxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Carbonyl group
    • 

  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic 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
logP5.03ChemAxon
pKa (Strongest Acidic)4.59ChemAxon
pKa (Strongest Basic)-4.9ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area66.76 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity96.15 m³·mol⁻¹ChemAxon
Polarizability38.53 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
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