NP-MRD: Showing NP-Card for 2,3-dihydroxypropyl heptadecanoate (NP0155689)

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Record Information

Version

2.0

Created at

2022-09-02 12:47:41 UTC

Updated at

2022-09-02 12:47:41 UTC

NP-MRD ID

NP0155689

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2,3-dihydroxypropyl heptadecanoate

Description

Mg(17:0/0:0/0:0)[Rac] belongs to the class of organic compounds known as 1-monoacylglycerols. These are monoacylglycerols containing a glycerol acylated at the 1-position. Thus, MG(17:0/0:0/0:0)[Rac] is considered to be a monoradylglycerol lipid molecule. 2,3-dihydroxypropyl heptadecanoate is found in Gynura japonica. Mg(17:0/0:0/0:0)[Rac] is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 64 63  0  0  0  0  0  0  0  0999 V2000
    7.6503    2.5304   -1.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7025    1.0737   -0.5252 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9401    0.9113    0.7547 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0049   -0.5142    1.2059 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4200   -1.4805    0.2140 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9552   -1.1563   -0.0493 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1107   -1.2371    1.1865 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6864   -0.8963    0.8548 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1617   -1.8655   -0.1669 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7152   -1.5681   -0.5021 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5937   -0.1798   -1.0573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8604    0.1299   -1.4301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7777    0.0398   -0.2680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1853    0.3677   -0.6554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7035   -0.5856   -1.7017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1305   -0.3123   -2.1009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0515   -0.4788   -0.9636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6337   -0.8751    0.1475 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4119   -0.2148   -1.0440 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3282   -0.3574    0.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0014    0.5253    1.1991 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.9102    0.3741    2.2222 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9720    1.9791    0.7097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6136    2.8229    1.7446 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2975    3.0918   -0.2716 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6119    2.8876   -1.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1284    2.5433   -2.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3167    0.4130   -1.3225 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7807    0.8275   -0.4115 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8992    1.2587    0.5776 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3351    1.5453    1.5702 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5364   -0.6588    2.1927 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0850   -0.7617    1.3552 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9380   -1.4869   -0.7564 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4422   -2.4909    0.6917 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6495   -1.9268   -0.8193 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8668   -0.1729   -0.5512 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1568   -2.2275    1.6660 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5415   -0.5217    1.9358 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0281   -0.9381    1.7419 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7231    0.1430    0.4193 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7051   -1.7365   -1.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2833   -2.9098    0.1936 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4235   -2.2720   -1.2981 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1244   -1.7130    0.4280 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9374    0.6200   -0.3552 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1833   -0.1228   -1.9914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9155    1.1573   -1.8418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1264   -0.5966   -2.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7297   -0.9497    0.2555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4771    0.7865    0.5209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2216    1.4057   -1.1318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8383    0.4733    0.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0391   -0.6215   -2.5840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6199   -1.6145   -1.2418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3759   -0.9743   -2.9560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1809    0.7494   -2.4527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3200   -0.0105   -0.3683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4750   -1.4054    0.3316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9935    0.3190    1.6055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7058    0.9261    2.1258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2489    2.0805   -0.1065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9776    2.2479    0.3230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1095    3.6037    1.3775 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 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  6 36  1  0
  6 37  1  0
  7 38  1  0
  7 39  1  0
  8 40  1  0
  8 41  1  0
  9 42  1  0
  9 43  1  0
 10 44  1  0
 10 45  1  0
 11 46  1  0
 11 47  1  0
 12 48  1  0
 12 49  1  0
 13 50  1  0
 13 51  1  0
 14 52  1  0
 14 53  1  0
 15 54  1  0
 15 55  1  0
 16 56  1  0
 16 57  1  0
 20 58  1  0
 20 59  1  0
 21 60  1  1
 22 61  1  0
 23 62  1  0
 23 63  1  0
 24 64  1  0
M  END


  Mrv1652304021923422D          

 24 23  0  0  0  0            999 V2000
    9.7086    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4230    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1375    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8520    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5664    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2809    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9954    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7099    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4243    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1388    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8533    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5677    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2822    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9967    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7112    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4256    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1401    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1401    5.6052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8546    6.8427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.5690    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2835    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2835    7.6677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9980    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7124    6.8427    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
  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  2  0  0  0  0
 17 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
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0155689

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCCC(=O)OCC(O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C20H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(23)24-18-19(22)17-21/h19,21-22H,2-18H2,1H3

> <INCHI_KEY>
SVUQHVRAGMNPLW-UHFFFAOYSA-N

> <FORMULA>
C20H40O4

> <MOLECULAR_WEIGHT>
344.536

> <EXACT_MASS>
344.292659768

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_POLARIZABILITY>
44.654114282054294

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,3-dihydroxypropyl heptadecanoate

> <ALOGPS_LOGP>
6.22

> <JCHEM_LOGP>
5.526608544666666

> <ALOGPS_LOGS>
-5.27

> <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>
98.70849999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.86e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,3-dihydroxypropyl heptadecanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-APR-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-APR-19         0                                  
HETATM    1  C   UNK     0      18.123  12.003   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      19.456  12.773   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      20.790  12.003   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      22.124  12.773   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      23.457  12.003   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      24.791  12.773   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      26.125  12.003   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      27.458  12.773   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      28.792  12.003   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      30.126  12.773   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      31.459  12.003   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      32.793  12.773   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      34.127  12.003   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      35.461  12.773   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      36.794  12.003   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      38.128  12.773   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      39.462  12.003   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      39.462  10.463   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      40.795  12.773   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      42.129  12.003   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      43.463  12.773   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      43.463  14.313   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      44.796  12.003   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      46.130  12.773   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   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   46    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₄₀O₄

Average Mass

344.5360 Da

Monoisotopic Mass

344.29266 Da

IUPAC Name

2,3-dihydroxypropyl heptadecanoate

Traditional Name

2,3-dihydroxypropyl heptadecanoate

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCC(=O)OCC(O)CO

InChI Identifier

InChI=1S/C20H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(23)24-18-19(22)17-21/h19,21-22H,2-18H2,1H3

InChI Key

SVUQHVRAGMNPLW-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
Gynura japonica	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

Monoacylglycerols (LMGL01010002 )

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	6.22	ALOGPS
logP	5.53	ChemAxon
logS	-5.3	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	98.71 m³·mol⁻¹	ChemAxon
Polarizability	44.65 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0240306

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

107036

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 heptadecanoate (NP0155689)

MOL for NP0155689 (2,3-dihydroxypropyl heptadecanoate)

3D MOL for NP0155689 (2,3-dihydroxypropyl heptadecanoate)

3D SDF for NP0155689 (2,3-dihydroxypropyl heptadecanoate)

3D-SDF for NP0155689 (2,3-dihydroxypropyl heptadecanoate)

PDB for NP0155689 (2,3-dihydroxypropyl heptadecanoate)

3D PDB for NP0155689 (2,3-dihydroxypropyl heptadecanoate)

SMILES for NP0155689 (2,3-dihydroxypropyl heptadecanoate)

INCHI for NP0155689 (2,3-dihydroxypropyl heptadecanoate)

Structure for NP0155689 (2,3-dihydroxypropyl heptadecanoate)

3D Structure for NP0155689 (2,3-dihydroxypropyl heptadecanoate)