NP-MRD: Showing NP-Card for phellinhart B (NP0332375)

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Record Information

Version

2.0

Created at

2024-01-17 04:00:48 UTC

Updated at

2024-09-03 04:18:59 UTC

NP-MRD ID

NP0332375

Natural Product DOI

https://doi.org/10.57994/1592

Secondary Accession Numbers

None

Natural Product Identification

Common Name

phellinhart B

Description

Phellinhart B belongs to the class of organic compounds known as branched fatty acids. These are fatty acids containing a branched chain. phellinhart B was first documented in 2024 (PMID: 38308643). Based on a literature review very few articles have been published on phellinhart B.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 01172404002D          

 19 21  0  0  1  0            999 V2000
    2.3121   -0.2508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2614    0.5726    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3584    1.3919    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1676    1.5528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5706    0.8329    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3899    0.7358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7155   -0.0222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8836    1.3968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0105    0.2271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5782    1.1239    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7784    1.9786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9581    1.8909    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5232    2.5920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5152    1.1949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7832    0.4147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5603    0.1377    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6480   -0.6826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0401    0.9391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2598    0.6711    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
  3  4  1  0  0  0  0
  5  4  1  0  0  0  0
  5  6  1  1  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  5  9  1  0  0  0  0
  2  9  1  0  0  0  0
  3 10  1  1  0  0  0
  3 11  1  0  0  0  0
 12 11  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 15  1  0  0  0  0
  2 16  1  0  0  0  0
 16 17  1  6  0  0  0
 16 18  1  0  0  0  0
 12 18  1  0  0  0  0
 18 19  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0332375

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]12C[C@H](C[C@]1([H])[C@@]1(C)CC[C@@](C)(C2)C1=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H20O3/c1-13-3-4-14(2,12(13)17)10-6-8(11(15)16)5-9(10)7-13/h8-10H,3-7H2,1-2H3,(H,15,16)/t8-,9+,10+,13+,14-/m1/s1

> <INCHI_KEY>
LQHCVNXFQZBPSI-SJPOPJSGSA-N

> <FORMULA>
C14H20O3

> <MOLECULAR_WEIGHT>
236.311

> <EXACT_MASS>
236.141244504

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
25.72698751093552

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,2S,4R,6S,8S)-1,8-dimethyl-11-oxotricyclo[6.2.1.0^{2,6}]undecane-4-carboxylic acid

> <JCHEM_LOGP>
3.000094991

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.540241999331037

> <JCHEM_PKA_STRONGEST_BASIC>
-7.599056336194451

> <JCHEM_POLAR_SURFACE_AREA>
54.37

> <JCHEM_REFRACTIVITY>
62.732099999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,4R,6S,8S)-1,8-dimethyl-11-oxotricyclo[6.2.1.0^{2,6}]undecane-4-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-JAN-24   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-JAN-24         0                                  
HETATM    1  H   UNK     0       4.316  -0.468   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0       4.221   1.069   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.402   2.598   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.913   2.898   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.665   1.555   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.194   1.374   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       8.802  -0.041   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       9.116   2.607   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       5.620   0.424   0.000  0.00  0.00           C+0
HETATM   10  H   UNK     0       2.946   2.098   0.000  0.00  0.00           H+0
HETATM   11  C   UNK     0       3.320   3.693   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.788   3.530   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.977   4.838   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.962   2.231   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.462   0.774   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.913   0.257   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.076  -1.274   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.941   1.753   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       0.485   1.253   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    9   16                                             
CONECT    3    2    4   10   11                                             
CONECT    4    3    5                                                       
CONECT    5    4    6    9                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    5    2                                                       
CONECT   10    3                                                            
CONECT   11    3   12                                                       
CONECT   12   11   13   14   18                                             
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15    2   17   18                                             
CONECT   17   16                                                            
CONECT   18   16   12   19                                                  
CONECT   19   18                                                            
MASTER        0    0    0    0    0    0    0    0   19    0   42    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₄H₂₀O₃

Average Mass

236.3110 Da

Monoisotopic Mass

236.14124 Da

IUPAC Name

(1R,2S,4R,6S,8S)-1,8-dimethyl-11-oxotricyclo[6.2.1.0^{2,6}]undecane-4-carboxylic acid

Traditional Name

(1R,2S,4R,6S,8S)-1,8-dimethyl-11-oxotricyclo[6.2.1.0^{2,6}]undecane-4-carboxylic acid

CAS Registry Number

Not Available

SMILES

[H][C@@]12C[C@H](C[C@]1([H])[C@@]1(C)CC[C@@](C)(C2)C1=O)C(O)=O

InChI Identifier

InChI=1S/C14H20O3/c1-13-3-4-14(2,12(13)17)10-6-8(11(15)16)5-9(10)7-13/h8-10H,3-7H2,1-2H3,(H,15,16)/t8-,9+,10+,13+,14-/m1/s1

InChI Key

LQHCVNXFQZBPSI-SJPOPJSGSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl3, experimental)	843515383@qq.com	Not Available	Not Available	2024-05-02	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, CDCl3, experimental)	843515383@qq.com	Not Available	Not Available	2024-05-02	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	843515383@qq.com	Not Available	Not Available	2024-05-02	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	843515383@qq.com	Not Available	Not Available	2024-05-02	View Spectrum
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	843515383@qq.com	Not Available	Not Available	2024-05-02	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	843515383@qq.com	Not Available	Not Available	2024-05-02	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, CDCl3, experimental)	843515383@qq.com	Not Available	Not Available	2024-05-02	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, CDCl3, experimental)	843515383@qq.com	Not Available	Not Available	2024-05-02	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
hartigii		Not Available

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as branched fatty acids. These are fatty acids containing a branched chain.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Branched fatty acids

Alternative Parents

Substituents

Branched fatty acid
Ketone
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic 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	3	ChemAxon
pKa (Strongest Acidic)	4.54	ChemAxon
pKa (Strongest Basic)	-7.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	54.37 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	62.73 m³·mol⁻¹	ChemAxon
Polarizability	25.73 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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

Not Available

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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for phellinhart B (NP0332375)

MOL for NP0332375 (phellinhart B)

3D MOL for NP0332375 (phellinhart B)

3D SDF for NP0332375 (phellinhart B)

3D-SDF for NP0332375 (phellinhart B)

PDB for NP0332375 (phellinhart B)

3D PDB for NP0332375 (phellinhart B)

SMILES for NP0332375 (phellinhart B)

INCHI for NP0332375 (phellinhart B)

Structure for NP0332375 (phellinhart B)

3D Structure for NP0332375 (phellinhart B)