Np mrd loader

Showing NP-Card for 9'-Carboxy-gamma-chromanol (NP0339105)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2024-09-11 19:42:31 UTC
Updated at2024-09-11 19:42:31 UTC
NP-MRD IDNP0339105
Secondary Accession NumbersNone
Natural Product Identification
Common Name9'-Carboxy-gamma-chromanol
DescriptionNot Available
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0339105 (9'-Carboxy-gamma-chromanol)


  Mrv0541 02251208102D          

 27 28  0  0  1  0            999 V2000
   10.9766  -12.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6911  -13.3113    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.4056  -12.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4056  -12.0738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1201  -11.6613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1201  -10.8363    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.4056  -10.4238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8346  -10.4238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5490  -10.8363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8346   -9.5988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6911  -14.1363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4056  -14.5489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4056  -15.3739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1201  -15.7863    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.4056  -16.1988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5326  -15.0718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3576  -15.0718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7701  -15.7863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5951  -15.7863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0076  -16.5008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8326  -16.5008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5951  -17.2153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0076  -17.9298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7701  -17.2153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3576  -17.9298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3576  -16.5008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5326  -16.5008    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 11  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
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  0  0  0  0
 14 27  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 26  2  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
Download

3D MOL for NP0339105 (9'-Carboxy-gamma-chromanol)

Download
3D SDF for NP0339105 (9'-Carboxy-gamma-chromanol)

  Mrv0541 02251208102D          

 27 28  0  0  1  0            999 V2000
   10.9766  -12.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6911  -13.3113    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.4056  -12.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4056  -12.0738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1201  -11.6613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1201  -10.8363    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.4056  -10.4238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8346  -10.4238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5490  -10.8363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8346   -9.5988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6911  -14.1363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4056  -14.5489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4056  -15.3739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1201  -15.7863    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.4056  -16.1988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5326  -15.0718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3576  -15.0718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7701  -15.7863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5951  -15.7863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0076  -16.5008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8326  -16.5008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5951  -17.2153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0076  -17.9298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7701  -17.2153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3576  -17.9298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3576  -16.5008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5326  -16.5008    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 11  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
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  0  0  0  0
 14 27  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 26  2  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0339105

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C23H36O4/c1-15(8-6-10-16(2)22(25)26)9-7-12-23(5)13-11-19-14-20(24)17(3)18(4)21(19)27-23/h14-16,24H,6-13H2,1-5H3,(H,25,26)/t15-,16+,23+/m0/s1

> <INCHI_KEY>
ODQOKHVJIYTOQE-NXHTTZLHSA-N

> <FORMULA>
C23H36O4

> <MOLECULAR_WEIGHT>
376.5295

> <EXACT_MASS>
376.26135964

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
45.00932394391811

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,6S)-9-[(2R)-6-hydroxy-2,7,8-trimethyl-3,4-dihydro-2H-1-benzopyran-2-yl]-2,6-dimethylnonanoic acid

> <ALOGPS_LOGP>
5.61

> <JCHEM_LOGP>
6.864727531333334

> <ALOGPS_LOGS>
-5.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.470461963888265

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.999792396057005

> <JCHEM_PKA_STRONGEST_BASIC>
-4.852416276885971

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
109.07159999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.54e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,6S)-9-[(2R)-6-hydroxy-2,7,8-trimethyl-3,4-dihydro-1-benzopyran-2-yl]-2,6-dimethylnonanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0339105 (9'-Carboxy-gamma-chromanol)
Download
PDB for NP0339105 (9'-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      20.490 -24.078   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      21.823 -24.848   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      23.157 -24.078   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      23.157 -22.538   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      24.491 -21.768   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      24.491 -20.228   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      23.157 -19.458   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      25.825 -19.458   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      27.158 -20.228   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      25.825 -17.918   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      21.823 -26.388   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      23.157 -27.158   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      23.157 -28.698   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      24.491 -29.468   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      23.157 -30.238   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      25.261 -28.134   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      26.801 -28.134   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      27.571 -29.468   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      29.111 -29.468   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      29.881 -30.801   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      31.421 -30.801   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      29.111 -32.135   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      29.881 -33.469   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      27.571 -32.135   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      26.801 -33.469   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      26.801 -30.801   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      25.261 -30.801   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   11                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    2   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16   27                                             
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   26                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   26                                                  
CONECT   25   24                                                            
CONECT   26   18   24   27                                                  
CONECT   27   14   26                                                       
MASTER        0    0    0    0    0    0    0    0   27    0   56    0
END

Download
3D PDB for NP0339105 (9'-Carboxy-gamma-chromanol)
Download
SMILES for NP0339105 (9'-Carboxy-gamma-chromanol)
C[C@@H](CCC[C@@H](C)C(O)=O)CCC[C@]1(C)CCC2=C(O1)C(C)=C(C)C(O)=C2
Download
INCHI for NP0339105 (9'-Carboxy-gamma-chromanol)
InChI=1S/C23H36O4/c1-15(8-6-10-16(2)22(25)26)9-7-12-23(5)13-11-19-14-20(24)17(3)18(4)21(19)27-23/h14-16,24H,6-13H2,1-5H3,(H,25,26)/t15-,16+,23+/m0/s1
Download
View in JSmol
Synonyms
ValueSource
9'-Carboxy-gamma-tocopherolHMDB
Chemical FormulaC23H36O4
Average Mass376.5295 Da
Monoisotopic Mass376.26136 Da
IUPAC Name(2R,6S)-9-[(2R)-6-hydroxy-2,7,8-trimethyl-3,4-dihydro-2H-1-benzopyran-2-yl]-2,6-dimethylnonanoic acid
Traditional Name(2R,6S)-9-[(2R)-6-hydroxy-2,7,8-trimethyl-3,4-dihydro-1-benzopyran-2-yl]-2,6-dimethylnonanoic acid
CAS Registry NumberNot Available
SMILES
C[C@@H](CCC[C@@H](C)C(O)=O)CCC[C@]1(C)CCC2=C(O1)C(C)=C(C)C(O)=C2
InChI Identifier
InChI=1S/C23H36O4/c1-15(8-6-10-16(2)22(25)26)9-7-12-23(5)13-11-19-14-20(24)17(3)18(4)21(19)27-23/h14-16,24H,6-13H2,1-5H3,(H,25,26)/t15-,16+,23+/m0/s1
InChI KeyODQOKHVJIYTOQE-NXHTTZLHSA-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
logP5.61ALOGPS
logP6.86ChemAxon
logS-5.6ALOGPS
pKa (Strongest Acidic)5ChemAxon
pKa (Strongest Basic)-4.9ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area66.76 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity109.07 m³·mol⁻¹ChemAxon
Polarizability45.01 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB029192  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound53481536  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available