NP-MRD: Showing NP-Card for 9,10,13-Trihydroxystearic acid (NP0336240)

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Record Information

Version

2.0

Created at

2024-09-11 05:21:09 UTC

Updated at

2024-09-11 05:21:10 UTC

NP-MRD ID

NP0336240

Secondary Accession Numbers

None

Natural Product Identification

Common Name

9,10,13-Trihydroxystearic acid

Description

9,10,13-Trihydroxystearic acid belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms. Based on a literature review very few articles have been published on 9,10,13-Trihydroxystearic acid.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05262307532D          

 23 22  0  0  0  0            999 V2000
    9.1855    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9000    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6145    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4737    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7592    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1881    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3289    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0447    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9026    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0434    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3302    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6171    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4724    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1868    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7579    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6158    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9013    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3315    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7579    4.8908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6158    4.8908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9013    6.9533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0460    6.1283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3315    4.8908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  5  4  1  0  0  0  0
  6  4  1  0  0  0  0
  7  3  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12  9  1  0  0  0  0
 14 13  1  0  0  0  0
 15 10  1  0  0  0  0
 15 13  1  0  0  0  0
 16 11  1  0  0  0  0
 17 14  1  0  0  0  0
 17 16  1  0  0  0  0
 18 12  1  0  0  0  0
 19 15  1  0  0  0  0
 20 16  1  0  0  0  0
 21 17  1  0  0  0  0
 22 18  2  0  0  0  0
 23 18  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0336240

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCC(O)CCC(O)C(O)CCCCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1/C18H36O5/c1-2-3-7-10-15(19)13-14-17(21)16(20)11-8-5-4-6-9-12-18(22)23/h15-17,19-21H,2-14H2,1H3,(H,22,23)

> <INCHI_KEY>
CDWBHGXGXFTKRD-UHFFFAOYNA-N

> <FORMULA>
C18H36O5

> <MOLECULAR_WEIGHT>
332.481

> <EXACT_MASS>
332.256274259

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
40.678287135484446

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
9,10,13-trihydroxyoctadecanoic acid

> <JCHEM_LOGP>
3.2973794466666653

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.88835734113461

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.615325350933714

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6861965755098147

> <JCHEM_POLAR_SURFACE_AREA>
97.99

> <JCHEM_REFRACTIVITY>
90.98609999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
9,10,13-trihydroxyoctadecanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0      17.146  11.439   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      18.480  10.669   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      19.814  11.439   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      34.484  10.669   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      33.151  11.439   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      35.818  11.439   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      21.147  10.669   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      31.817  10.669   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      37.152  10.669   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      22.481  11.439   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      30.483  11.439   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      38.485  11.439   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      25.148  11.439   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      26.482  10.669   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      23.815  10.669   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      29.149  10.669   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      27.816  11.439   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      39.819  10.669   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      23.815   9.129   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      29.149   9.129   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      27.816  12.979   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      41.153  11.439   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      39.819   9.129   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    7                                                       
CONECT    4    5    6                                                       
CONECT    5    4    8                                                       
CONECT    6    4    9                                                       
CONECT    7    3   10                                                       
CONECT    8    5   11                                                       
CONECT    9    6   12                                                       
CONECT   10    7   15                                                       
CONECT   11    8   16                                                       
CONECT   12    9   18                                                       
CONECT   13   14   15                                                       
CONECT   14   13   17                                                       
CONECT   15   10   13   19                                                  
CONECT   16   11   17   20                                                  
CONECT   17   14   16   21                                                  
CONECT   18   12   22   23                                                  
CONECT   19   15                                                            
CONECT   20   16                                                            
CONECT   21   17                                                            
CONECT   22   18                                                            
CONECT   23   18                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   44    0
END

View in JSmol

Synonyms

Value	Source
9,10,13-Trihydroxystearate	Generator

Chemical Formula

C₁₈H₃₆O₅

Average Mass

332.4810 Da

Monoisotopic Mass

332.25627 Da

IUPAC Name

9,10,13-trihydroxyoctadecanoic acid

Traditional Name

9,10,13-trihydroxyoctadecanoic acid

CAS Registry Number

Not Available

SMILES

CCCCCC(O)CCC(O)C(O)CCCCCCCC(O)=O

InChI Identifier

InChI=1/C18H36O5/c1-2-3-7-10-15(19)13-14-17(21)16(20)11-8-5-4-6-9-12-18(22)23/h15-17,19-21H,2-14H2,1H3,(H,22,23)

InChI Key

CDWBHGXGXFTKRD-UHFFFAOYNA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Long-chain fatty acids

Alternative Parents

Substituents

Long-chain fatty acid
Hydroxy fatty acid
Secondary alcohol
Polyol
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic 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	3.3	ChemAxon
pKa (Strongest Acidic)	4.62	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	97.99 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	90.99 m³·mol⁻¹	ChemAxon
Polarizability	40.68 Å³	ChemAxon
Number of Rings	0	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 9,10,13-Trihydroxystearic acid (NP0336240)

MOL for NP0336240 (9,10,13-Trihydroxystearic acid)

3D MOL for NP0336240 (9,10,13-Trihydroxystearic acid)

3D SDF for NP0336240 (9,10,13-Trihydroxystearic acid)

3D-SDF for NP0336240 (9,10,13-Trihydroxystearic acid)

PDB for NP0336240 (9,10,13-Trihydroxystearic acid)

3D PDB for NP0336240 (9,10,13-Trihydroxystearic acid)

SMILES for NP0336240 (9,10,13-Trihydroxystearic acid)

INCHI for NP0336240 (9,10,13-Trihydroxystearic acid)

Structure for NP0336240 (9,10,13-Trihydroxystearic acid)

3D Structure for NP0336240 (9,10,13-Trihydroxystearic acid)