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Showing NP-Card for 5'-Carboxy-gamma-chromanol (NP0339094)

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Record Information
Version2.0
Created at2024-09-11 19:39:18 UTC
Updated at2024-09-11 19:39:18 UTC
NP-MRD IDNP0339094
Secondary Accession NumbersNone
Natural Product Identification
Common Name5'-Carboxy-gamma-chromanol
DescriptionNot Available
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0339094 (5'-Carboxy-gamma-chromanol)


  Mrv0541 02251208102D          

 22 23  0  0  1  0            999 V2000
   11.4107  -12.2845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1252  -12.6970    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1252  -13.5220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8397  -13.9345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8397  -14.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5541  -15.1720    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.8397  -15.5845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9666  -14.4575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7916  -14.4575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2041  -15.1720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0291  -15.1720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4417  -15.8865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2667  -15.8865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0291  -16.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4417  -17.3154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2041  -16.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7916  -17.3154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7916  -15.8865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9666  -15.8865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8397  -12.2845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5541  -12.6970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8397  -11.4595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  2 20  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  6 19  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 18  2  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
M  END
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3D MOL for NP0339094 (5'-Carboxy-gamma-chromanol)

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3D SDF for NP0339094 (5'-Carboxy-gamma-chromanol)

  Mrv0541 02251208102D          

 22 23  0  0  1  0            999 V2000
   11.4107  -12.2845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1252  -12.6970    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1252  -13.5220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8397  -13.9345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8397  -14.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5541  -15.1720    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.8397  -15.5845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9666  -14.4575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7916  -14.4575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2041  -15.1720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0291  -15.1720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4417  -15.8865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2667  -15.8865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0291  -16.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4417  -17.3154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2041  -16.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7916  -17.3154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7916  -15.8865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9666  -15.8865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8397  -12.2845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5541  -12.6970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8397  -11.4595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  2 20  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  6 19  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 18  2  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0339094

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H](CCC[C@]1(C)CCC2=C(O1)C(C)=C(C)C(O)=C2)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H26O4/c1-11(17(20)21)6-5-8-18(4)9-7-14-10-15(19)12(2)13(3)16(14)22-18/h10-11,19H,5-9H2,1-4H3,(H,20,21)/t11-,18-/m1/s1

> <INCHI_KEY>
CNGKBUHOCIWLHJ-ADLMAVQZSA-N

> <FORMULA>
C18H26O4

> <MOLECULAR_WEIGHT>
306.3966

> <EXACT_MASS>
306.18310932

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
35.080137551050484

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-5-[(2R)-6-hydroxy-2,7,8-trimethyl-3,4-dihydro-2H-1-benzopyran-2-yl]-2-methylpentanoic acid

> <ALOGPS_LOGP>
3.92

> <JCHEM_LOGP>
4.799433774999999

> <ALOGPS_LOGS>
-3.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.47046077718416

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.271517092725523

> <JCHEM_PKA_STRONGEST_BASIC>
-4.852416284566627

> <JCHEM_POLAR_SURFACE_AREA>
66.75999999999999

> <JCHEM_REFRACTIVITY>
86.11899999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.31e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-5-[(2R)-6-hydroxy-2,7,8-trimethyl-3,4-dihydro-1-benzopyran-2-yl]-2-methylpentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0339094 (5'-Carboxy-gamma-chromanol)
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PDB for NP0339094 (5'-Carboxy-gamma-chromanol)
HEADER    PROTEIN                                 25-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-FEB-12         0                                  
HETATM    1  C   UNK     0      21.300 -22.931   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      22.634 -23.701   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      22.634 -25.241   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      23.967 -26.011   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      23.967 -27.551   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      25.301 -28.321   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      23.967 -29.091   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      26.071 -26.987   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      27.611 -26.987   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      28.381 -28.321   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      29.921 -28.321   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      30.691 -29.655   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      32.231 -29.655   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      29.921 -30.988   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      30.691 -32.322   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      28.381 -30.988   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      27.611 -32.322   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      27.611 -29.655   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      26.071 -29.655   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      23.967 -22.931   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      25.301 -23.701   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      23.967 -21.391   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   20                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8   19                                             
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   18                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18                                                  
CONECT   17   16                                                            
CONECT   18   10   16   19                                                  
CONECT   19    6   18                                                       
CONECT   20    2   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   46    0
END

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3D PDB for NP0339094 (5'-Carboxy-gamma-chromanol)
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SMILES for NP0339094 (5'-Carboxy-gamma-chromanol)
C[C@H](CCC[C@]1(C)CCC2=C(O1)C(C)=C(C)C(O)=C2)C(O)=O
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INCHI for NP0339094 (5'-Carboxy-gamma-chromanol)
InChI=1S/C18H26O4/c1-11(17(20)21)6-5-8-18(4)9-7-14-10-15(19)12(2)13(3)16(14)22-18/h10-11,19H,5-9H2,1-4H3,(H,20,21)/t11-,18-/m1/s1
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Synonyms
ValueSource
5'-Carboxy-gamma-tocopherolHMDB
Chemical FormulaC18H26O4
Average Mass306.3966 Da
Monoisotopic Mass306.18311 Da
IUPAC Name(2R)-5-[(2R)-6-hydroxy-2,7,8-trimethyl-3,4-dihydro-2H-1-benzopyran-2-yl]-2-methylpentanoic acid
Traditional Name(2R)-5-[(2R)-6-hydroxy-2,7,8-trimethyl-3,4-dihydro-1-benzopyran-2-yl]-2-methylpentanoic acid
CAS Registry NumberNot Available
SMILES
C[C@H](CCC[C@]1(C)CCC2=C(O1)C(C)=C(C)C(O)=C2)C(O)=O
InChI Identifier
InChI=1S/C18H26O4/c1-11(17(20)21)6-5-8-18(4)9-7-14-10-15(19)12(2)13(3)16(14)22-18/h10-11,19H,5-9H2,1-4H3,(H,20,21)/t11-,18-/m1/s1
InChI KeyCNGKBUHOCIWLHJ-ADLMAVQZSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description 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
    • 

  • Fatty acyl
    • 

  • Fatty acid
    • 

  • Benzenoid
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Oxacycle
    • 

  • Ether
    • 

  • Carboxylic acid
    • 

  • Carboxylic acid derivative
    • 

  • Organooxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Carbonyl group
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • 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
logP3.92ALOGPS
logP4.8ChemAxon
logS-4ALOGPS
pKa (Strongest Acidic)4.27ChemAxon
pKa (Strongest Basic)-4.9ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area66.76 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity86.12 m³·mol⁻¹ChemAxon
Polarizability35.08 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB029178  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound53481525  
PDB IDNot Available
ChEBI ID138782  
Good Scents IDNot Available
References
General ReferencesNot Available