NP-MRD: Showing NP-Card for 7'-Carboxy-gamma-chromanol (NP0339100)

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Record Information

Version

2.0

Created at

2024-09-11 19:40:51 UTC

Updated at

2024-09-11 19:40:51 UTC

NP-MRD ID

NP0339100

Secondary Accession Numbers

None

Natural Product Identification

Common Name

7'-Carboxy-gamma-chromanol

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 02251208102D          

 24 25  0  0  1  0            999 V2000
    9.3829  -14.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0974  -14.4405    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0974  -15.2655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8119  -15.6780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8119  -16.5030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5264  -16.9155    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8119  -17.3280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9389  -16.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7639  -16.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1764  -16.9155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0014  -16.9155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4139  -17.6300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2389  -17.6300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0014  -18.3444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4139  -19.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1764  -18.3444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7639  -19.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7639  -17.6300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9389  -17.6300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8119  -14.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8119  -13.2030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5264  -12.7905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2409  -13.2030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5264  -11.9655    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
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0339100

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H30O4/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/h12-13,21H,5-11H2,1-4H3,(H,22,23)/t13-,20-/m1/s1

> <INCHI_KEY>
JFXDIXKMINYLIK-ZUOKHONESA-N

> <FORMULA>
C20H30O4

> <MOLECULAR_WEIGHT>
334.4498

> <EXACT_MASS>
334.214409448

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
38.87286487544234

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
4.62

> <JCHEM_LOGP>
5.432603923

> <ALOGPS_LOGS>
-4.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.470461148544926

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.648239328794255

> <JCHEM_PKA_STRONGEST_BASIC>
-4.852416277003598

> <JCHEM_POLAR_SURFACE_AREA>
66.75999999999999

> <JCHEM_REFRACTIVITY>
95.29509999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.78e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

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      17.515 -26.186   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      18.848 -26.956   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      18.848 -28.496   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      20.182 -29.266   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      20.182 -30.806   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      21.516 -31.576   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      20.182 -32.346   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      22.286 -30.242   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      23.826 -30.242   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      24.596 -31.576   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      26.136 -31.576   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      26.906 -32.909   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      28.446 -32.909   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      26.136 -34.243   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      26.906 -35.577   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      24.596 -34.243   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      23.826 -35.577   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      23.826 -32.909   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      22.286 -32.909   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      20.182 -26.186   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      20.182 -24.646   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      21.516 -23.876   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      22.850 -24.646   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      21.516 -22.336   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                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   50    0
END

View in JSmol

Synonyms

Value	Source
11'-Carboxy-gamma-tocopherol	HMDB

Chemical Formula

C₂₀H₃₀O₄

Average Mass

334.4498 Da

Monoisotopic Mass

334.21441 Da

IUPAC Name

(4R)-7-[(2R)-6-hydroxy-2,7,8-trimethyl-3,4-dihydro-2H-1-benzopyran-2-yl]-4-methylheptanoic acid

Traditional Name

(4R)-7-[(2R)-6-hydroxy-2,7,8-trimethyl-3,4-dihydro-1-benzopyran-2-yl]-4-methylheptanoic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C20H30O4/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/h12-13,21H,5-11H2,1-4H3,(H,22,23)/t13-,20-/m1/s1

InChI Key

JFXDIXKMINYLIK-ZUOKHONESA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not 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.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

1-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 Framework

Aromatic heteropolycyclic 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	4.62	ALOGPS
logP	5.43	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	4.65	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	66.76 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	95.3 m³·mol⁻¹	ChemAxon
Polarizability	38.87 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	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

FDB029187

KNApSAcK ID

Not Available

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

53481531

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for 7'-Carboxy-gamma-chromanol (NP0339100)

MOL for NP0339100 (7'-Carboxy-gamma-chromanol)

3D MOL for NP0339100 (7'-Carboxy-gamma-chromanol)

3D SDF for NP0339100 (7'-Carboxy-gamma-chromanol)

3D-SDF for NP0339100 (7'-Carboxy-gamma-chromanol)

PDB for NP0339100 (7'-Carboxy-gamma-chromanol)

3D PDB for NP0339100 (7'-Carboxy-gamma-chromanol)

SMILES for NP0339100 (7'-Carboxy-gamma-chromanol)

INCHI for NP0339100 (7'-Carboxy-gamma-chromanol)

Structure for NP0339100 (7'-Carboxy-gamma-chromanol)

3D Structure for NP0339100 (7'-Carboxy-gamma-chromanol)