NP-MRD: Showing NP-Card for (2r)-2,3-dihydroxypropyl 28-hydroxyoctacosanoate (NP0161070)

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Record Information

Version

2.0

Created at

2022-09-02 19:10:04 UTC

Updated at

2022-09-02 19:10:04 UTC

NP-MRD ID

NP0161070

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2r)-2,3-dihydroxypropyl 28-hydroxyoctacosanoate

Description

(2R)-2,3-dihydroxypropyl 28-hydroxyoctacosanoate belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms. (2r)-2,3-dihydroxypropyl 28-hydroxyoctacosanoate is found in Cinnamomum camphora. Based on a literature review very few articles have been published on (2R)-2,3-dihydroxypropyl 28-hydroxyoctacosanoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022221102D          

 36 35  0  0  1  0            999 V2000
   37.1387    9.8921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652309022221102D          

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   27.1362   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4217   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7072   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9927   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2783   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5638   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8493   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1349   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4204   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7059   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9914   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2770   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5625   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8480   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1336   10.7171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   37.8532   11.1296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   38.5677   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.2822   11.1296    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   39.2822   11.9546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   39.9966   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.7111   11.1296    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
  3  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  0  0  0  0
 13 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
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
  2 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  6  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0161070

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C31H62O5/c32-27-25-23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-24-26-31(35)36-29-30(34)28-33/h30,32-34H,1-29H2/t30-/m1/s1

> <INCHI_KEY>
KGRZWBVWLUKOGX-SSEXGKCCSA-N

> <FORMULA>
C31H62O5

> <MOLECULAR_WEIGHT>
514.832

> <EXACT_MASS>
514.459725096

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
98

> <JCHEM_AVERAGE_POLARIZABILITY>
69.23413785066327

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2,3-dihydroxypropyl 28-hydroxyoctacosanoate

> <ALOGPS_LOGP>
8.85

> <JCHEM_LOGP>
8.980185243000001

> <ALOGPS_LOGS>
-6.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.561713304317518

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.619245765321082

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9922555061164426

> <JCHEM_POLAR_SURFACE_AREA>
86.99000000000001

> <JCHEM_REFRACTIVITY>
151.2482

> <JCHEM_ROTATABLE_BOND_COUNT>
31

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.13e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2,3-dihydroxypropyl 28-hydroxyoctacosanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  O   UNK     0      69.326  18.465   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      69.326  20.005   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      67.992  20.775   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      66.658  20.005   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      65.325  20.775   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      63.991  20.005   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      62.657  20.775   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      61.324  20.005   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      59.990  20.775   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      58.656  20.005   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      57.323  20.775   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      55.989  20.005   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      54.655  20.775   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      53.322  20.005   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      51.988  20.775   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      50.654  20.005   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      49.320  20.775   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      47.987  20.005   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      46.653  20.775   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      45.319  20.005   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      43.986  20.775   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      42.652  20.005   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      41.318  20.775   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      39.985  20.005   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      38.651  20.775   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      37.317  20.005   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      35.984  20.775   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      34.650  20.005   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      33.316  20.775   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      31.983  20.005   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      70.659  20.775   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      71.993  20.005   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      73.327  20.775   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      73.327  22.315   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      74.660  20.005   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      75.994  20.775   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   31                                                  
CONECT    3    2    4                                                       
CONECT    4    3    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                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29                                                            
CONECT   31    2   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   70    0
END

View in JSmol

Synonyms

Value	Source
(2R)-2,3-Dihydroxypropyl 28-hydroxyoctacosanoic acid	Generator

Chemical Formula

C₃₁H₆₂O₅

Average Mass

514.8320 Da

Monoisotopic Mass

514.45973 Da

IUPAC Name

(2R)-2,3-dihydroxypropyl 28-hydroxyoctacosanoate

Traditional Name

(2R)-2,3-dihydroxypropyl 28-hydroxyoctacosanoate

CAS Registry Number

Not Available

SMILES

OCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](O)CO

InChI Identifier

InChI=1S/C31H62O5/c32-27-25-23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-24-26-31(35)36-29-30(34)28-33/h30,32-34H,1-29H2/t30-/m1/s1

InChI Key

KGRZWBVWLUKOGX-SSEXGKCCSA-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
Cinnamomum camphora	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty alcohols

Direct Parent

Fatty alcohols

Alternative Parents

Substituents

Fatty alcohol
1-acyl-sn-glycerol
Monoradylglycerol
Monoacylglycerol
Fatty acid ester
Glycerolipid
Carboxylic acid ester
Secondary alcohol
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Primary alcohol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Organooxygen compound
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	8.85	ALOGPS
logP	8.98	ChemAxon
logS	-6.7	ALOGPS
pKa (Strongest Acidic)	13.62	ChemAxon
pKa (Strongest Basic)	-2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	86.99 Å²	ChemAxon
Rotatable Bond Count	31	ChemAxon
Refractivity	151.25 m³·mol⁻¹	ChemAxon
Polarizability	69.23 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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

163075659

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2r)-2,3-dihydroxypropyl 28-hydroxyoctacosanoate (NP0161070)

MOL for NP0161070 ((2r)-2,3-dihydroxypropyl 28-hydroxyoctacosanoate)

3D MOL for NP0161070 ((2r)-2,3-dihydroxypropyl 28-hydroxyoctacosanoate)

3D SDF for NP0161070 ((2r)-2,3-dihydroxypropyl 28-hydroxyoctacosanoate)

3D-SDF for NP0161070 ((2r)-2,3-dihydroxypropyl 28-hydroxyoctacosanoate)

PDB for NP0161070 ((2r)-2,3-dihydroxypropyl 28-hydroxyoctacosanoate)

3D PDB for NP0161070 ((2r)-2,3-dihydroxypropyl 28-hydroxyoctacosanoate)

SMILES for NP0161070 ((2r)-2,3-dihydroxypropyl 28-hydroxyoctacosanoate)

INCHI for NP0161070 ((2r)-2,3-dihydroxypropyl 28-hydroxyoctacosanoate)

Structure for NP0161070 ((2r)-2,3-dihydroxypropyl 28-hydroxyoctacosanoate)

3D Structure for NP0161070 ((2r)-2,3-dihydroxypropyl 28-hydroxyoctacosanoate)