NP-MRD: Showing NP-Card for (10r)-10,16-dihydroxyhexadecanoic acid (NP0185031)

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Record Information

Version

2.0

Created at

2022-09-04 00:19:20 UTC

Updated at

2022-09-04 00:19:20 UTC

NP-MRD ID

NP0185031

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(10r)-10,16-dihydroxyhexadecanoic acid

Description

(R)-10,16-Dihydroxyhexadecanoic acid, also known as 10,16-dhha, 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. (10r)-10,16-dihydroxyhexadecanoic acid is found in Agave americana. (10r)-10,16-dihydroxyhexadecanoic acid was first documented in 2003 (PMID: 12657297). Based on a literature review a small amount of articles have been published on (R)-10,16-Dihydroxyhexadecanoic acid (PMID: 34865751).

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 52 51  0  0  0  0  0  0  0  0999 V2000
   -4.5654    1.8705    1.7164 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7087    1.3825    1.5622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7331    2.3156    1.3092 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9474   -0.0426    1.6410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9875   -0.9547    0.9554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9007   -0.8394   -0.5140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3818    0.3814   -1.1399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9344    0.6866   -0.8701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0276   -0.4191   -1.3974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5741   -0.1018   -1.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2736   -1.2250   -1.6601 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7439   -1.0393   -1.4513 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1933    0.0418   -2.1995 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1406   -0.9272   -0.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6025   -0.8749    0.2515 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3502    0.2560   -0.3610 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8214    0.1306    0.0427 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0311    0.1784    1.5200 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5118    1.4987    2.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7136    1.5288    3.4159 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5117    2.0817    0.7012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0030   -0.4071    2.7138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9732   -0.3123    1.2041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2516   -2.0217    1.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9493   -0.8321    1.3800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9628   -0.9725   -0.9217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4072   -1.7805   -0.8851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9845    1.2566   -0.8427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5102    0.3301   -2.2567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7597    0.8671    0.1908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6692    1.6042   -1.4297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3164   -1.3467   -0.8483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1602   -0.6010   -2.4591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4134    0.0197   -0.0323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3450    0.8302   -1.6918 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0466   -1.2913   -2.7508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1010   -2.1809   -1.2285 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2289   -1.9514   -1.9101 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6773    0.1873   -3.0278 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7298   -1.7689    0.5967 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6253   -0.0120    0.3976 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0415   -1.8237   -0.1718 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7534   -0.9219    1.3639 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9736    1.2525   -0.1214 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3767    0.1091   -1.4823 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1929   -0.8275   -0.3833 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4113    0.9421   -0.4318 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1371    0.1736    1.7116 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6213   -0.6537    2.0887 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1172    2.3271    1.6036 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4294    1.6263    1.8346 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3349    2.2508    3.7013 H   0  0  0  0  0  0  0  0  0  0  0  0
 20 19  1  0
 19 18  1  0
 18 17  1  0
 17 16  1  0
 16 15  1  0
 15 14  1  0
 14 12  1  0
 12 13  1  0
 12 11  1  0
 11 10  1  0
 10  9  1  0
  9  8  1  0
  8  7  1  0
  7  6  1  0
  6  5  1  0
  5  4  1  0
  4  2  1  0
  2  3  1  0
  2  1  2  0
 20 52  1  0
 19 50  1  0
 19 51  1  0
 18 48  1  0
 18 49  1  0
 17 46  1  0
 17 47  1  0
 16 44  1  0
 16 45  1  0
 15 42  1  0
 15 43  1  0
 14 40  1  0
 14 41  1  0
 12 38  1  6
 13 39  1  0
 11 36  1  0
 11 37  1  0
 10 34  1  0
 10 35  1  0
  9 32  1  0
  9 33  1  0
  8 30  1  0
  8 31  1  0
  7 28  1  0
  7 29  1  0
  6 26  1  0
  6 27  1  0
  5 24  1  0
  5 25  1  0
  4 22  1  0
  4 23  1  0
  3 21  1  0
M  END


  Mrv1652309042202192D          

 20 19  0  0  1  0            999 V2000
    7.2336    5.0013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9480    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9480    6.2388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3770    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0914    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8059    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5204    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2349    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9493    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6638    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3783    5.0013    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.3783    4.1763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0927    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8072    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5217    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2362    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9506    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6651    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3796    5.4138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  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
 11 12  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
 15 16  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
 19 20  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0185031

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OCCCCCC[C@H](O)CCCCCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H32O4/c17-14-10-6-5-8-12-15(18)11-7-3-1-2-4-9-13-16(19)20/h15,17-18H,1-14H2,(H,19,20)/t15-/m1/s1

> <INCHI_KEY>
VJZBXAQGWLMYMS-OAHLLOKOSA-N

> <FORMULA>
C16H32O4

> <MOLECULAR_WEIGHT>
288.428

> <EXACT_MASS>
288.23005951

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
36.1595753094075

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(10R)-10,16-dihydroxyhexadecanoic acid

> <JCHEM_LOGP>
3.433185634

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
16.843942820561402

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.952019962200907

> <JCHEM_PKA_STRONGEST_BASIC>
-1.1986655162786937

> <JCHEM_POLAR_SURFACE_AREA>
77.76

> <JCHEM_REFRACTIVITY>
80.6818

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(10R)-10,16-dihydroxyhexadecanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  O   UNK     0      13.503   9.336   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      14.836  10.106   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      14.836  11.646   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      16.170   9.336   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      17.504  10.106   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      18.837   9.336   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      20.171  10.106   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      21.505   9.336   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      22.838  10.106   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      24.172   9.336   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      25.506  10.106   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      26.839   9.336   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      26.839   7.796   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      28.173  10.106   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      29.507   9.336   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      30.840  10.106   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      32.174   9.336   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      33.508  10.106   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      34.842   9.336   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      36.175  10.106   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19                                                            
MASTER        0    0    0    0    0    0    0    0   20    0   38    0
END

View in JSmol

Synonyms

Value	Source
(R)-10,16-Dihydroxyhexadecanoate	Generator
(S)-10,16-Dihydroxyhexadecanoic acid	MeSH
10,16-DHHA	MeSH
10,16-Dihydroxyhexadecanoic acid	MeSH

Chemical Formula

C₁₆H₃₂O₄

Average Mass

288.4280 Da

Monoisotopic Mass

288.23006 Da

IUPAC Name

(10R)-10,16-dihydroxyhexadecanoic acid

Traditional Name

(10R)-10,16-dihydroxyhexadecanoic acid

CAS Registry Number

Not Available

SMILES

OCCCCCC[C@H](O)CCCCCCCCC(O)=O

InChI Identifier

InChI=1S/C16H32O4/c17-14-10-6-5-8-12-15(18)11-7-3-1-2-4-9-13-16(19)20/h15,17-18H,1-14H2,(H,19,20)/t15-/m1/s1

InChI Key

VJZBXAQGWLMYMS-OAHLLOKOSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Agave americana	LOTUS Database	35616633

Chemical Taxonomy

Description

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
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
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	3.43	ChemAxon
pKa (Strongest Acidic)	4.95	ChemAxon
pKa (Strongest Basic)	-1.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	77.76 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	80.68 m³·mol⁻¹	ChemAxon
Polarizability	36.16 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

9955885

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11781204

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Rivera-Perez A, Romero-Gonzalez R, Garrido Frenich A: Application of an innovative metabolomics approach to discriminate geographical origin and processing of black pepper by untargeted UHPLC-Q-Orbitrap-HRMS analysis and mid-level data fusion. Food Res Int. 2021 Dec;150(Pt A):110722. doi: 10.1016/j.foodres.2021.110722. Epub 2021 Sep 27. [PubMed:34865751 ]
Ahmed A, Crawford T, Gould S, Ha YS, Hollrah M, Noor-E-Ain F, Dickman MB, Dussault PH: Synthesis of (R)- and (S)-10,16-dihydroxyhexadecanoic acid: cutin stereochemistry and fungal activation. Phytochemistry. 2003 May;63(1):47-52. doi: 10.1016/s0031-9422(03)00003-7. [PubMed:12657297 ]
LOTUS database [Link]

Showing NP-Card for (10r)-10,16-dihydroxyhexadecanoic acid (NP0185031)

MOL for NP0185031 ((10r)-10,16-dihydroxyhexadecanoic acid)

3D MOL for NP0185031 ((10r)-10,16-dihydroxyhexadecanoic acid)

3D SDF for NP0185031 ((10r)-10,16-dihydroxyhexadecanoic acid)

3D-SDF for NP0185031 ((10r)-10,16-dihydroxyhexadecanoic acid)

PDB for NP0185031 ((10r)-10,16-dihydroxyhexadecanoic acid)

3D PDB for NP0185031 ((10r)-10,16-dihydroxyhexadecanoic acid)

SMILES for NP0185031 ((10r)-10,16-dihydroxyhexadecanoic acid)

INCHI for NP0185031 ((10r)-10,16-dihydroxyhexadecanoic acid)

Structure for NP0185031 ((10r)-10,16-dihydroxyhexadecanoic acid)

3D Structure for NP0185031 ((10r)-10,16-dihydroxyhexadecanoic acid)