NP-MRD: Showing NP-Card for (2r)-2,3-dihydroxypropyl 16-methylheptadecanoate (NP0246439)

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Record Information

Version

2.0

Created at

2022-09-07 07:55:32 UTC

Updated at

2022-09-07 07:55:33 UTC

NP-MRD ID

NP0246439

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2r)-2,3-dihydroxypropyl 16-methylheptadecanoate

Description

MG(i-18:0/0:0/0:0) Belongs to the class of organic compounds known as 1-monoacylglycerols. These are monoacylglycerols containing a glycerol acylated at the 1-position. MG(i-18:0/0:0/0:0) Is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI

1-16-methylheptadecanoyl-sn-glycerol MG(i-18:0/0:0/0:0)
  Mrv1652303032023402D          

 26 25  0  0  1  0            999 V2000
   24.1443   -6.4802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1832   -7.0352    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.2219   -6.4804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1442   -5.3703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2606   -7.0352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.4330   -8.1452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9384   -8.1590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.4298   -4.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4298   -4.1865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7156   -5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0015   -4.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2873   -5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5732   -4.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8591   -5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1450   -4.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4308   -5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7167   -4.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0025   -5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2884   -4.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5742   -5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8601   -4.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1460   -5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4318   -4.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7177   -5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0036   -4.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0036   -5.7830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  1  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  4  8  1  0  0  0  0
  5  3  1  0  0  0  0
  8  9  2  0  0  0  0
  8 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
 24 26  1  0  0  0  0
M  END

     RDKit          3D

 67 66  0  0  0  0  0  0  0  0999 V2000
   -8.7735    1.7903    1.6815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3639    1.2786    1.2914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5001    2.5333    1.3348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5240    0.6926   -0.0610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3324    0.0885   -0.7070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1637    0.9596   -0.9433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0718    0.2072   -1.6522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6179   -0.9561   -0.8171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4752   -1.6545   -1.5910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0041   -2.8304   -0.7695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4898   -2.4300    0.5766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3239   -1.4867    0.5189 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8224   -2.1424   -0.2255 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0023   -1.1617   -0.2725 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1402   -1.8018   -1.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2935   -0.8419   -1.0539 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8019   -0.4362    0.2911 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9505    0.5198    0.0807 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2883    0.8144   -1.0911 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6296    1.0708    1.1327 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7027    1.9568    0.9944 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8349    1.2974    0.2891 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2154    0.1788    1.0681 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0621    2.1843    0.1949 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0653    1.4350   -0.4178 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1191    2.3342    0.7622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6882    2.5312    2.4881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4507    0.9545    1.8858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0864    0.5503    2.0688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5825    2.3527    1.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3167    2.9710    0.3409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0150    3.3699    1.9053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2834   -0.1400    0.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0344    1.4303   -0.7208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6766   -0.2828   -1.7183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9881   -0.8330   -0.1847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3843    1.8563   -1.5685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6970    1.2825    0.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4907   -0.1781   -2.6301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2295    0.8650   -1.9549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3983   -1.7552   -0.7705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2006   -0.6630    0.1464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7108   -0.8990   -1.7491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9337   -1.9850   -2.5433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2518   -3.3927   -1.3592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8412   -3.5471   -0.5985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2611   -2.0774    1.2634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0890   -3.3780    1.0461 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0082   -1.3166    1.5711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5707   -0.4931    0.1134 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5340   -2.3781   -1.2676 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1853   -3.0114    0.3468 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6774   -0.2368   -0.7970 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3129   -0.8948    0.7564 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4794   -2.6989   -0.4458 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8691   -2.0687   -2.0346 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9451    0.0665   -1.6040 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1328   -1.2467   -1.6505 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0716    0.1192    0.8964 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1765   -1.3471    0.8058 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9739    2.2680    2.0457 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3310    2.8675    0.4388 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5185    0.9224   -0.6780 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0778   -0.6654    0.5736 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3796    2.4118    1.2179 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7868    3.0613   -0.4007 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6707    2.0086   -0.9537 H   0  0  0  0  0  0  0  0  0  0  0  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 22 21  1  0
 21 20  1  0
 20 18  1  0
 18 19  2  0
 18 17  1  0
 17 16  1  0
 16 15  1  0
 15 14  1  0
 14 13  1  0
 13 12  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  1  1  0
  2  3  1  0
 22 63  1  6
 23 64  1  0
 24 65  1  0
 24 66  1  0
 25 67  1  0
 21 61  1  0
 21 62  1  0
 17 59  1  0
 17 60  1  0
 16 57  1  0
 16 58  1  0
 15 55  1  0
 15 56  1  0
 14 53  1  0
 14 54  1  0
 13 51  1  0
 13 52  1  0
 12 49  1  0
 12 50  1  0
 11 47  1  0
 11 48  1  0
 10 45  1  0
 10 46  1  0
  9 43  1  0
  9 44  1  0
  8 41  1  0
  8 42  1  0
  7 39  1  0
  7 40  1  0
  6 37  1  0
  6 38  1  0
  5 35  1  0
  5 36  1  0
  4 33  1  0
  4 34  1  0
  2 29  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 30  1  0
  3 31  1  0
  3 32  1  0
M  END

1-16-methylheptadecanoyl-sn-glycerol MG(i-18:0/0:0/0:0)
  Mrv1652303032023402D          

 26 25  0  0  1  0            999 V2000
   24.1443   -6.4802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1832   -7.0352    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.2219   -6.4804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1442   -5.3703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2606   -7.0352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.4330   -8.1452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9384   -8.1590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.4298   -4.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4298   -4.1865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7156   -5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0015   -4.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2873   -5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5732   -4.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8591   -5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1450   -4.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4308   -5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7167   -4.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0025   -5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2884   -4.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5742   -5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8601   -4.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1460   -5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4318   -4.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7177   -5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0036   -4.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0036   -5.7830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  1  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  4  8  1  0  0  0  0
  5  3  1  0  0  0  0
  8  9  2  0  0  0  0
  8 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
 24 26  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0246439

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@](O)(CO)COC(=O)CCCCCCCCCCCCCCC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C21H42O4/c1-19(2)15-13-11-9-7-5-3-4-6-8-10-12-14-16-21(24)25-18-20(23)17-22/h19-20,22-23H,3-18H2,1-2H3/t20-/m1/s1

> <INCHI_KEY>
ASKIVFGGGGIGKH-HXUWFJFHSA-N

> <FORMULA>
C21H42O4

> <MOLECULAR_WEIGHT>
358.563

> <EXACT_MASS>
358.308309832

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_POLARIZABILITY>
46.41967972059928

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2,3-dihydroxypropyl 16-methylheptadecanoate

> <ALOGPS_LOGP>
6.56

> <JCHEM_LOGP>
5.813627641

> <ALOGPS_LOGS>
-5.24

> <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>
66.75999999999999

> <JCHEM_REFRACTIVITY>
103.25709999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.08e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2,3-dihydroxypropyl 16-methylheptadecanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-MAR-20   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 1-16-methylheptadecanoyl-sn-glycerol MG(i-18:0/0:0
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-MAR-20         0                                  
HETATM    1  C   UNK     0      45.069 -12.096   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      43.275 -13.132   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      41.481 -12.097   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      45.069 -10.025   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      39.686 -13.132   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      41.875 -15.204   0.000  0.00  0.00           O+0
HETATM    7  H   UNK     0      44.685 -15.230   0.000  0.00  0.00           H+0
HETATM    8  C   UNK     0      43.736  -9.255   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      43.736  -7.815   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      42.402 -10.026   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      41.069  -9.255   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      39.736 -10.026   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      38.403  -9.255   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      37.070 -10.026   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      35.737  -9.255   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      34.404 -10.026   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      33.071  -9.255   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      31.738 -10.026   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      30.405  -9.255   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      29.072 -10.026   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      27.739  -9.255   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      26.406 -10.026   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      25.073  -9.255   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      23.740 -10.026   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      22.407  -9.255   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      22.407 -10.795   0.000  0.00  0.00           C+0
CONECT    1    2    4                                                       
CONECT    2    1    6    7    3                                             
CONECT    3    2    5                                                       
CONECT    4    1    8                                                       
CONECT    5    3                                                            
CONECT    6    2                                                            
CONECT    7    2                                                            
CONECT    8    4    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   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   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   50    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₁H₄₂O₄

Average Mass

358.5630 Da

Monoisotopic Mass

358.30831 Da

IUPAC Name

(2R)-2,3-dihydroxypropyl 16-methylheptadecanoate

Traditional Name

(2R)-2,3-dihydroxypropyl 16-methylheptadecanoate

CAS Registry Number

Not Available

SMILES

[H][C@@](O)(CO)COC(=O)CCCCCCCCCCCCCCC(C)C

InChI Identifier

InChI=1S/C21H42O4/c1-19(2)15-13-11-9-7-5-3-4-6-8-10-12-14-16-21(24)25-18-20(23)17-22/h19-20,22-23H,3-18H2,1-2H3/t20-/m1/s1

InChI Key

ASKIVFGGGGIGKH-HXUWFJFHSA-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

Not Available

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	6.56	ALOGPS
logP	5.81	ChemAxon
logS	-5.2	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	103.26 m³·mol⁻¹	ChemAxon
Polarizability	46.42 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

HMDB0072842

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB044843

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

92939095

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 16-methylheptadecanoate (NP0246439)

MOL for NP0246439 ((2r)-2,3-dihydroxypropyl 16-methylheptadecanoate)

3D MOL for NP0246439 ((2r)-2,3-dihydroxypropyl 16-methylheptadecanoate)

3D SDF for NP0246439 ((2r)-2,3-dihydroxypropyl 16-methylheptadecanoate)

3D-SDF for NP0246439 ((2r)-2,3-dihydroxypropyl 16-methylheptadecanoate)

PDB for NP0246439 ((2r)-2,3-dihydroxypropyl 16-methylheptadecanoate)

3D PDB for NP0246439 ((2r)-2,3-dihydroxypropyl 16-methylheptadecanoate)

SMILES for NP0246439 ((2r)-2,3-dihydroxypropyl 16-methylheptadecanoate)

INCHI for NP0246439 ((2r)-2,3-dihydroxypropyl 16-methylheptadecanoate)

Structure for NP0246439 ((2r)-2,3-dihydroxypropyl 16-methylheptadecanoate)

3D Structure for NP0246439 ((2r)-2,3-dihydroxypropyl 16-methylheptadecanoate)