NP-MRD: Showing NP-Card for 3-hydroxy-2-[(3-methylbut-2-enoyl)oxy]propyl trideca-2,4,11-trienoate (NP0317285)

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Record Information

Version

2.0

Created at

2022-09-11 17:04:49 UTC

Updated at

2022-09-11 17:04:49 UTC

NP-MRD ID

NP0317285

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-hydroxy-2-[(3-methylbut-2-enoyl)oxy]propyl trideca-2,4,11-trienoate

Description

3-Hydroxy-2-[(3-methylbut-2-enoyl)oxy]propyl trideca-2,4,11-trienoate belongs to the class of organic compounds known as 1,2-diacylglycerols. These are diacylglycerols containing a glycerol acylated at positions 1 and 2. 3-hydroxy-2-[(3-methylbut-2-enoyl)oxy]propyl trideca-2,4,11-trienoate is found in Umbraculum mediterraneum. 3-Hydroxy-2-[(3-methylbut-2-enoyl)oxy]propyl trideca-2,4,11-trienoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004201500052D          

 26 25  0  0  0  0            999 V2000
   -6.0987    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3842    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3842    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6697    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9552    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2408    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5263    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8118    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0974    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3829    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    0.1914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  4  0  0  0
  2  3  2  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
  9  8  1  4  0  0  0
  9 10  2  0  0  0  0
 11 10  1  4  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 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
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
M  END

     RDKit          3D

 58 57  0  0  0  0  0  0  0  0999 V2000
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   -9.3414    0.2288   -0.4528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6732   -0.4202    0.4624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9813    0.2924    1.5637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4765   -0.0019    1.5295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9824    0.4843    0.1864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4976    0.2526    0.0181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1000    0.7691   -1.3483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6546    0.5660   -1.5637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8713    0.0148   -0.6730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4493   -0.1509   -0.9629 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3622   -0.7022   -0.0851 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7864   -0.8714   -0.3681 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2199   -0.4743   -1.4787 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6661   -1.4353    0.5063 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3469    0.5794    1.2940 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8157    1.8633    1.0612 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1062   -0.3977   -0.0613 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0452    0.5686   -2.0586 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2163   -0.0465   -1.3113 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9366   -0.5891   -0.3586 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3641   -1.1249    0.8977 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4330   -0.6822   -0.5316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4226    2.1607   -0.5187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9924    2.0719   -1.3348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9253    2.0774    0.5069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8381   -0.3146   -1.2468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6102   -1.4945    0.4364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4071    0.0082    2.5629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1731    1.3739    1.4438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3494   -1.0930    1.6665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9446    0.5753    2.2983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5015   -0.0804   -0.5887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1926    1.5728    0.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2769   -0.8337    0.0319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9029    0.7658    0.7963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7258    0.2665   -2.1243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3405    1.8511   -1.4272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2551    0.9064   -2.5289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2575   -0.3159    0.2637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0239    0.1748   -1.9064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0443   -1.0311    0.8569 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2301   -2.2562   -0.5817 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4006   -2.1694    1.2506 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3145    0.1602   -0.7827 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2221    0.5723    1.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7167    0.1925    2.2481 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2636    1.9280    0.2032 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6917    0.3258   -2.2033 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1614   -1.6044    1.5055 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8392   -0.3284    1.4680 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6714   -1.9548    0.6223 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7166   -1.6423   -0.9881 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7262    0.1234   -1.2214 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8667   -0.5204    0.4741 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  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  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  2  3
 24 25  1  0
 24 26  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 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
 10 43  1  0
 11 44  1  0
 12 45  1  0
 16 46  1  0
 16 47  1  0
 17 48  1  6
 18 49  1  0
 18 50  1  0
 19 51  1  0
 23 52  1  0
 25 53  1  0
 25 54  1  0
 25 55  1  0
 26 56  1  0
 26 57  1  0
 26 58  1  0
M  END


  Mrv1533004201500052D          

 26 25  0  0  0  0            999 V2000
   -6.0987    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3842    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3842    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6697    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9552    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2408    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5263    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8118    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0974    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3829    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    0.1914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  4  0  0  0
  2  3  2  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
  9  8  1  4  0  0  0
  9 10  2  0  0  0  0
 11 10  1  4  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 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
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0317285

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC=CCCCCCC=CC=CC(=O)OCC(CO)OC(=O)C=C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C21H32O5/c1-4-5-6-7-8-9-10-11-12-13-14-20(23)25-17-19(16-22)26-21(24)15-18(2)3/h4-5,11-15,19,22H,6-10,16-17H2,1-3H3

> <INCHI_KEY>
CKQLGVTXGIJASM-UHFFFAOYSA-N

> <FORMULA>
C21H32O5

> <MOLECULAR_WEIGHT>
364.482

> <EXACT_MASS>
364.22497413

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
43.0261729003959

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-hydroxy-2-[(3-methylbut-2-enoyl)oxy]propyl trideca-2,4,11-trienoate

> <ALOGPS_LOGP>
4.70

> <JCHEM_LOGP>
5.316395411333334

> <ALOGPS_LOGS>
-4.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.577162066450864

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9837493121343917

> <JCHEM_POLAR_SURFACE_AREA>
72.83000000000001

> <JCHEM_REFRACTIVITY>
107.38569999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.30e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-hydroxy-2-[(3-methylbut-2-enoyl)oxy]propyl trideca-2,4,11-trienoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 20-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-APR-15         0                                  
HETATM    1  C   UNK     0     -11.384   5.747   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -10.050   4.977   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -10.050   3.437   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -8.717   2.667   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -7.383   3.437   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.049   2.667   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.716   3.437   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.382   2.667   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.048   3.437   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.715   2.667   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.619   3.437   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.953   2.667   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.286   3.437   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       3.286   4.977   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       4.620   2.667   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.287   2.667   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.287   1.127   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       8.621   0.357   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       8.621   3.437   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       9.955   2.667   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       9.955   1.127   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      11.288   3.437   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      12.622   2.667   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      13.956   3.437   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      12.622   1.127   0.000  0.00  0.00           C+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   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   20                                                  
CONECT   18   17   19                                                       
CONECT   19   18                                                            
CONECT   20   17   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   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

Value	Source
3-Hydroxy-2-[(3-methylbut-2-enoyl)oxy]propyl trideca-2,4,11-trienoic acid	Generator

Chemical Formula

C₂₁H₃₂O₅

Average Mass

364.4820 Da

Monoisotopic Mass

364.22497 Da

IUPAC Name

3-hydroxy-2-[(3-methylbut-2-enoyl)oxy]propyl trideca-2,4,11-trienoate

Traditional Name

3-hydroxy-2-[(3-methylbut-2-enoyl)oxy]propyl trideca-2,4,11-trienoate

CAS Registry Number

Not Available

SMILES

CC=CCCCCCC=CC=CC(=O)OCC(CO)OC(=O)C=C(C)C

InChI Identifier

InChI=1S/C21H32O5/c1-4-5-6-7-8-9-10-11-12-13-14-20(23)25-17-19(16-22)26-21(24)15-18(2)3/h4-5,11-15,19,22H,6-10,16-17H2,1-3H3

InChI Key

CKQLGVTXGIJASM-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
Umbraculum mediterraneum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1,2-diacylglycerols. These are diacylglycerols containing a glycerol acylated at positions 1 and 2.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerolipids

Sub Class

Diradylglycerols

Direct Parent

1,2-diacylglycerols

Alternative Parents

Substituents

1,2-acyl-sn-glycerol
Fatty acid ester
Dicarboxylic acid or derivatives
Fatty acyl
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Carboxylic acid derivative
Primary alcohol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Alcohol
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	4.7	ALOGPS
logP	5.32	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	14.58	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	72.83 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	107.39 m³·mol⁻¹	ChemAxon
Polarizability	43.03 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

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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-hydroxy-2-[(3-methylbut-2-enoyl)oxy]propyl trideca-2,4,11-trienoate (NP0317285)

MOL for NP0317285 (3-hydroxy-2-[(3-methylbut-2-enoyl)oxy]propyl trideca-2,4,11-trienoate)

3D MOL for NP0317285 (3-hydroxy-2-[(3-methylbut-2-enoyl)oxy]propyl trideca-2,4,11-trienoate)

3D SDF for NP0317285 (3-hydroxy-2-[(3-methylbut-2-enoyl)oxy]propyl trideca-2,4,11-trienoate)

3D-SDF for NP0317285 (3-hydroxy-2-[(3-methylbut-2-enoyl)oxy]propyl trideca-2,4,11-trienoate)

PDB for NP0317285 (3-hydroxy-2-[(3-methylbut-2-enoyl)oxy]propyl trideca-2,4,11-trienoate)

3D PDB for NP0317285 (3-hydroxy-2-[(3-methylbut-2-enoyl)oxy]propyl trideca-2,4,11-trienoate)

SMILES for NP0317285 (3-hydroxy-2-[(3-methylbut-2-enoyl)oxy]propyl trideca-2,4,11-trienoate)

INCHI for NP0317285 (3-hydroxy-2-[(3-methylbut-2-enoyl)oxy]propyl trideca-2,4,11-trienoate)

Structure for NP0317285 (3-hydroxy-2-[(3-methylbut-2-enoyl)oxy]propyl trideca-2,4,11-trienoate)

3D Structure for NP0317285 (3-hydroxy-2-[(3-methylbut-2-enoyl)oxy]propyl trideca-2,4,11-trienoate)