NP-MRD: Showing NP-Card for 11-[(2r,5r,6r)-5-hydroxy-6-methylpiperidin-2-yl]undecanoic acid (NP0207385)

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Record Information

Version

2.0

Created at

2022-09-05 03:58:30 UTC

Updated at

2022-09-05 03:58:30 UTC

NP-MRD ID

NP0207385

Secondary Accession Numbers

None

Natural Product Identification

Common Name

11-[(2r,5r,6r)-5-hydroxy-6-methylpiperidin-2-yl]undecanoic acid

Description

DTXSID20440126 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. 11-[(2r,5r,6r)-5-hydroxy-6-methylpiperidin-2-yl]undecanoic acid is found in Cassia leptophylla. Based on a literature review very few articles have been published on DTXSID20440126.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 54 54  0  0  0  0  0  0  0  0999 V2000
   -6.9580    1.0540    0.1652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5293    0.7138   -0.2011 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8441    0.3212    1.0095 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5022   -0.2044    0.7129 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6572    0.9576    0.3422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2316    0.6093   -0.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4996   -0.0583    1.1370 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9046   -0.3787    0.6724 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6836    0.8431    0.2656 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0724    0.4498   -0.2019 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8910   -0.2483    0.8314 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2382   -0.6014    0.2611 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9698    0.6431   -0.1683 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3418    0.2984   -0.7339 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2006   -0.3910    0.2315 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6847    0.2625    1.1918 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4944   -1.7422    0.1169 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5577   -1.3224   -0.2455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9828   -1.6056   -0.7408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5249   -0.3138   -1.2740 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.8283   -0.5193   -1.7545 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0481    1.4410    1.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3900    1.8415   -0.4887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6360    0.1764    0.0873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0823    1.6577   -0.6300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6753    1.1982    1.5588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1298   -0.5887    1.6984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6056    1.6448    1.2263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0526    1.5787   -0.4846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1199    0.1036   -0.9616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7336    1.6191   -0.1300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9653   -1.0224    1.4262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4503    0.6583    1.9768 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4846   -0.8741    1.4932 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8980   -1.1226   -0.1585 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2035    1.3994   -0.5679 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7357    1.5272    1.1447 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9916   -0.1558   -1.1029 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5600    1.4204   -0.4791 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4149   -1.2200    1.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0842    0.3848    1.7282 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7925   -1.1271    1.0774 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0679   -1.2887   -0.6054 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4410    1.1478   -1.0153 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0281    1.3492    0.6570 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7600    1.2296   -1.1458 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1426   -0.3948   -1.5955 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3522   -2.2663   -0.7325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2393   -2.2888    0.2318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9366   -1.2163   -1.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9671   -2.4313   -1.4658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5993   -1.8741    0.1574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9192   -0.0418   -2.1629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7721   -1.2321   -2.4649 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 17  1  0
 15 16  2  0
  4 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20  2  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  6
  3 26  1  0
  4 27  1  1
  5 28  1  0
  5 29  1  0
  6 30  1  0
  6 31  1  0
  7 32  1  0
  7 33  1  0
  8 34  1  0
  8 35  1  0
  9 36  1  0
  9 37  1  0
 10 38  1  0
 10 39  1  0
 11 40  1  0
 11 41  1  0
 12 42  1  0
 12 43  1  0
 13 44  1  0
 13 45  1  0
 14 46  1  0
 14 47  1  0
 17 48  1  0
 18 49  1  0
 18 50  1  0
 19 51  1  0
 19 52  1  0
 20 53  1  6
 21 54  1  0
M  END


  Mrv1652309052205582D          

 21 21  0  0  1  0            999 V2000
   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    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
  4  5  1  6  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  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
  4 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
  2 20  1  0  0  0  0
 20 21  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0207385

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H]1N[C@H](CCCCCCCCCCC(O)=O)CC[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C17H33NO3/c1-14-16(19)13-12-15(18-14)10-8-6-4-2-3-5-7-9-11-17(20)21/h14-16,18-19H,2-13H2,1H3,(H,20,21)/t14-,15-,16-/m1/s1

> <INCHI_KEY>
YJNIEBKZPPLHIW-BZUAXINKSA-N

> <FORMULA>
C17H33NO3

> <MOLECULAR_WEIGHT>
299.455

> <EXACT_MASS>
299.246043927

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
37.13107315945672

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
11-[(2R,5R,6R)-5-hydroxy-6-methylpiperidin-2-yl]undecanoic acid

> <JCHEM_LOGP>
1.1461835897935888

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.610301502476062

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.652017984878229

> <JCHEM_PKA_STRONGEST_BASIC>
10.066997233537563

> <JCHEM_POLAR_SURFACE_AREA>
69.56

> <JCHEM_REFRACTIVITY>
84.63289999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
11-[(2R,5R,6R)-5-hydroxy-6-methylpiperidin-2-yl]undecanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      -4.001   2.310   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.003   2.310   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      13.337   1.540   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      12.003   3.850   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -5.335  -0.000   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -6.668  -0.770   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   20                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   18                                                  
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                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18    4   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19    2   21                                                  
CONECT   21   20                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   42    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₇H₃₃NO₃

Average Mass

299.4550 Da

Monoisotopic Mass

299.24604 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

C[C@H]1N[C@H](CCCCCCCCCCC(O)=O)CC[C@H]1O

InChI Identifier

InChI=1S/C17H33NO3/c1-14-16(19)13-12-15(18-14)10-8-6-4-2-3-5-7-9-11-17(20)21/h14-16,18-19H,2-13H2,1H3,(H,20,21)/t14-,15-,16-/m1/s1

InChI Key

YJNIEBKZPPLHIW-BZUAXINKSA-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
Cassia leptophylla	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
Alkaloid or derivatives
Amino fatty acid
Heterocyclic fatty acid
Hydroxy fatty acid
Piperidine
1,2-aminoalcohol
Amino acid or derivatives
Amino acid
Secondary alcohol
Carboxylic acid derivative
Carboxylic acid
Secondary aliphatic amine
Azacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Secondary amine
Alcohol
Organic nitrogen compound
Hydrocarbon derivative
Amine
Organic oxygen compound
Organic oxide
Organonitrogen compound
Organooxygen compound
Carbonyl group
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic 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

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

8622901

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10447482

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

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References

General References

LOTUS database [Link]

Showing NP-Card for 11-[(2r,5r,6r)-5-hydroxy-6-methylpiperidin-2-yl]undecanoic acid (NP0207385)

MOL for NP0207385 (11-[(2r,5r,6r)-5-hydroxy-6-methylpiperidin-2-yl]undecanoic acid)

3D MOL for NP0207385 (11-[(2r,5r,6r)-5-hydroxy-6-methylpiperidin-2-yl]undecanoic acid)

3D SDF for NP0207385 (11-[(2r,5r,6r)-5-hydroxy-6-methylpiperidin-2-yl]undecanoic acid)

3D-SDF for NP0207385 (11-[(2r,5r,6r)-5-hydroxy-6-methylpiperidin-2-yl]undecanoic acid)

PDB for NP0207385 (11-[(2r,5r,6r)-5-hydroxy-6-methylpiperidin-2-yl]undecanoic acid)

3D PDB for NP0207385 (11-[(2r,5r,6r)-5-hydroxy-6-methylpiperidin-2-yl]undecanoic acid)

SMILES for NP0207385 (11-[(2r,5r,6r)-5-hydroxy-6-methylpiperidin-2-yl]undecanoic acid)

INCHI for NP0207385 (11-[(2r,5r,6r)-5-hydroxy-6-methylpiperidin-2-yl]undecanoic acid)

Structure for NP0207385 (11-[(2r,5r,6r)-5-hydroxy-6-methylpiperidin-2-yl]undecanoic acid)

3D Structure for NP0207385 (11-[(2r,5r,6r)-5-hydroxy-6-methylpiperidin-2-yl]undecanoic acid)