NP-MRD: Showing NP-Card for 2,3-dihydroxypropyl octadec-12-enoate (NP0287812)

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Record Information

Version

2.0

Created at

2022-09-09 17:13:25 UTC

Updated at

2022-09-09 17:13:25 UTC

NP-MRD ID

NP0287812

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2,3-dihydroxypropyl octadec-12-enoate

Description

2,3-Dihydroxypropyl octadec-12-enoate belongs to the class of organic compounds known as 1-monoacylglycerols. These are monoacylglycerols containing a glycerol acylated at the 1-position. 2,3-dihydroxypropyl octadec-12-enoate is found in Euphorbia micractina. 2,3-Dihydroxypropyl octadec-12-enoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 65 64  0  0  0  0  0  0  0  0999 V2000
    8.5197    1.7411   -0.8516 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0090    1.5922   -0.9782 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6605    0.1432   -1.2114 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1481   -0.6756   -0.0376 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5199   -0.2230    1.2434 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0383   -0.3165    1.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3826   -1.0996    1.9674 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8819   -1.1809    1.8520 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4300   -0.2707    0.7804 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8860   -0.3047    0.6250 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4807   -1.6445    0.2104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9080   -2.0772    0.0707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7936   -1.3298   -0.8322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1192    0.0265   -0.3155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0637    0.7883   -1.2317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2733    2.1544   -0.6467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8434    2.0823    0.7276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1868    1.4234    0.6912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2238    2.1343    0.9285 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4093    0.1151    0.4254 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5246   -0.6614    0.3430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5370   -0.3629   -0.6981 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.9654   -0.3716   -1.9932 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3983    0.8217   -0.5523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9654    0.8801    0.7221 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8105    2.7552   -1.1127 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8681    1.5517    0.1755 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9630    0.9543   -1.5238 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5489    2.0190   -0.0695 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6740    2.1323   -1.9047 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5958   -0.0610   -1.3442 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1707   -0.2044   -2.1413 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9013   -1.7497   -0.2078 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2591   -0.5989    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7627    0.7999    1.5271 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8970   -0.8870    2.0611 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5431    0.2761    0.3605 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9074   -1.6763    2.7153 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6089   -2.2303    1.7701 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4841   -0.8483    2.8522 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7415    0.7763    0.9715 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7965   -0.5430   -0.2280 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4739    0.1266    1.5270 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7929    0.4549   -0.2451 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0767   -1.8496   -0.7660 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9707   -2.4543    0.8759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4432   -2.0354    1.0985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9726   -3.1771   -0.2339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2325   -1.1647   -1.8230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7166   -1.9097   -1.1098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2628    0.5991   -0.0332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7030   -0.1237    0.6619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6416    0.8428   -2.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9953    0.2065   -1.3445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0609    2.6351   -1.3024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3362    2.7609   -0.6884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1544    1.5869    1.4151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9810    3.1565    1.0745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1751   -1.7459    0.1897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9878   -0.7367    1.3722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2530   -1.2676   -0.7245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6859   -0.0827   -2.6151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3048    0.6280   -1.2365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0061    1.7652   -0.9370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6794    0.2080    0.8344 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  2  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 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  2 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  5 35  1  0
  5 36  1  0
  6 37  1  0
  7 38  1  0
  8 39  1  0
  8 40  1  0
  9 41  1  0
  9 42  1  0
 10 43  1  0
 10 44  1  0
 11 45  1  0
 11 46  1  0
 12 47  1  0
 12 48  1  0
 13 49  1  0
 13 50  1  0
 14 51  1  0
 14 52  1  0
 15 53  1  0
 15 54  1  0
 16 55  1  0
 16 56  1  0
 17 57  1  0
 17 58  1  0
 21 59  1  0
 21 60  1  0
 22 61  1  6
 23 62  1  0
 24 63  1  0
 24 64  1  0
 25 65  1  0
M  END


  Mrv1533004151516572D          

 25 24  0  0  0  0            999 V2000
    5.8046    9.1263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5191    8.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5191    7.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2336    7.4763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2336    6.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9480    6.2388    0.0000 C   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
    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  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
   15.8072    4.1763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5217    5.4138    0.0000 O   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
   17.9506    6.2388    0.0000 O   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  1  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
  6  5  1  4  0  0  0
  6  7  2  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  2  0  0  0  0
 18 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
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0287812

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCC=CCCCCCCCCCCC(=O)OCC(O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C21H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h6-7,20,22-23H,2-5,8-19H2,1H3

> <INCHI_KEY>
RNIUPZYYTVVUNU-UHFFFAOYSA-N

> <FORMULA>
C21H40O4

> <MOLECULAR_WEIGHT>
356.547

> <EXACT_MASS>
356.292659768

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
45.74195752565845

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,3-dihydroxypropyl octadec-12-enoate

> <ALOGPS_LOGP>
6.30

> <JCHEM_LOGP>
5.609255553000001

> <ALOGPS_LOGS>
-5.37

> <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>
-2.968684336972288

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
104.42609999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.54e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,3-dihydroxypropyl octadec-12-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 15-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-APR-15         0                                  
HETATM    1  C   UNK     0      10.835  17.036   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.169  16.266   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.169  14.726   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.503  13.956   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.503  12.416   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      14.836  11.646   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      14.836  10.106   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      16.170   9.336   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      17.504  10.106   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      18.837   9.336   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      20.171  10.106   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      21.505   9.336   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      22.838  10.106   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      24.172   9.336   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      25.506  10.106   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      26.839   9.336   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      28.173  10.106   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      29.507   9.336   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      29.507   7.796   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      30.840  10.106   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      32.174   9.336   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      33.508  10.106   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      33.508  11.646   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      34.842   9.336   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      36.175  10.106   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
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   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   48    0
END

View in JSmol

Synonyms

Value	Source
2,3-Dihydroxypropyl octadec-12-enoic acid	Generator

Chemical Formula

C₂₁H₄₀O₄

Average Mass

356.5470 Da

Monoisotopic Mass

356.29266 Da

IUPAC Name

2,3-dihydroxypropyl octadec-12-enoate

Traditional Name

2,3-dihydroxypropyl octadec-12-enoate

CAS Registry Number

Not Available

SMILES

CCCCCC=CCCCCCCCCCCC(=O)OCC(O)CO

InChI Identifier

InChI=1S/C21H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h6-7,20,22-23H,2-5,8-19H2,1H3

InChI Key

RNIUPZYYTVVUNU-UHFFFAOYSA-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
Euphorbia micractina	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1-monoacylglycerols. These are monoacylglycerols containing a glycerol acylated at the 1-position.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerolipids

Sub Class

Monoradylglycerols

Direct Parent

1-monoacylglycerols

Alternative Parents

Substituents

1-acyl-sn-glycerol
Fatty acid ester
Fatty acyl
1,2-diol
Carboxylic acid ester
Secondary alcohol
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Primary alcohol
Hydrocarbon derivative
Organic oxygen compound
Carbonyl group
Alcohol
Organic oxide
Organooxygen compound
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	6.3	ALOGPS
logP	5.61	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	13.62	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	66.76 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	104.43 m³·mol⁻¹	ChemAxon
Polarizability	45.74 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

85712226

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2,3-dihydroxypropyl octadec-12-enoate (NP0287812)

MOL for NP0287812 (2,3-dihydroxypropyl octadec-12-enoate)

3D MOL for NP0287812 (2,3-dihydroxypropyl octadec-12-enoate)

3D SDF for NP0287812 (2,3-dihydroxypropyl octadec-12-enoate)

3D-SDF for NP0287812 (2,3-dihydroxypropyl octadec-12-enoate)

PDB for NP0287812 (2,3-dihydroxypropyl octadec-12-enoate)

3D PDB for NP0287812 (2,3-dihydroxypropyl octadec-12-enoate)

SMILES for NP0287812 (2,3-dihydroxypropyl octadec-12-enoate)

INCHI for NP0287812 (2,3-dihydroxypropyl octadec-12-enoate)

Structure for NP0287812 (2,3-dihydroxypropyl octadec-12-enoate)

3D Structure for NP0287812 (2,3-dihydroxypropyl octadec-12-enoate)