NP-MRD: Showing NP-Card for 1,3-dihydroxypropan-2-yl (11z)-octadec-11-enoate (NP0242393)

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Record Information

Version

2.0

Created at

2022-09-07 02:42:20 UTC

Updated at

2022-09-07 02:42:20 UTC

NP-MRD ID

NP0242393

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1,3-dihydroxypropan-2-yl (11z)-octadec-11-enoate

Description

MG(0:0/18:1(11Z)/0:0), Also known as mag(0:0/18:1) Or 1-monoacylglyceride, belongs to the class of organic compounds known as 2-monoacylglycerols. These are monoacylglycerols containing a glycerol acylated at the 2-position. MG(0:0/18:1(11Z)/0:0) Is an extremely weak basic (essentially neutral) compound (based on its pKa). They tend to be minor components only of most plant and animal tissues, and indeed would not be expected to accumulate because their strong detergent properties would have a disruptive effect on membranes. Monoacylglycerol can be broadly divided into two groups; 1-monoacylglycerols (or 3-monoacylglycerols) and 2-monoacylglycerols, depending on the position of the ester bond on the glycerol moiety. They are taken up directly by the intestinal cells and converted to triacylglycerols via the monoacylglycerol pathway before being transported in lymph to the liver. Monoacylglycerols are broken down by monoacylglycerol lipase. Normally the 1-/3-isomers are not distinguished from each other and are termed 'alpha-monoacylglycerols', while the 2-isomers are beta-monoacylglycerols. Monoacylglycerols are formed biochemically via release of a fatty acid from diacylglycerol by diacylglycerol lipase or hormone sensitive lipase. Mono- and Diglycerides are commonly added to commercial food products in small quantities. 1,3-dihydroxypropan-2-yl (11z)-octadec-11-enoate is found in Sciadopitys verticillata. They act as emulsifiers, helping to mix ingredients such as oil and water that would not otherwise blend well.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 02241201442D          

 26 25  0  0  1  0            999 V2000
   22.4141   -6.9332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7390   -7.3229    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.0638   -6.9332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0892   -7.3229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3887   -7.3229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2821   -7.8928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2568   -7.9225    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4215   -8.3053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360   -7.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8505   -8.3053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5649   -7.8928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2794   -8.3053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9939   -7.8928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7084   -8.3053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4229   -8.3052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1373   -7.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8518   -8.3052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5663   -7.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2807   -8.3052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9953   -7.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7097   -8.3052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4242   -7.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1387   -8.3052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8532   -7.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5676   -8.3052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5676   -9.1303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  3  1  0  0  0  0
  2  6  1  6  0  0  0
  2  7  1  1  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  2  0  0  0  0
  6 25  1  0  0  0  0
M  END

     RDKit          3D

 65 64  0  0  0  0  0  0  0  0999 V2000
   -8.4336    2.5680    1.7818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6364    1.6308    0.6099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2814    0.9074    0.4045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3611   -0.0408   -0.7224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1619   -0.8586   -0.9536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8642   -0.2517   -1.2875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1633    0.5963   -0.3475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9526    0.3114    0.1745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2133   -0.9033   -0.1597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8940   -0.4757   -0.7875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1078   -1.7095   -1.1436 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2434   -2.6183   -0.0592 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0018   -2.2524    1.1180 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3952   -1.7391    0.9739 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4906   -0.4390    0.2660 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9358   -0.0136    0.1399 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5565    0.1653    1.4740 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9701    0.6303    1.3890 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6421    0.8308    2.4130 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5495    0.8439    0.1642 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8663    1.2782    0.0305 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7486    0.3014   -0.7022 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3341    0.0302   -1.9789 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8731    2.6495   -0.6043 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2922    2.6673   -1.8560 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4208    2.8959    2.2047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8193    2.0552    2.5724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9097    3.4924    1.4706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4310    0.9029    0.7965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8569    2.2353   -0.2935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6135    1.7784    0.1587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9265    0.4389    1.3187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6091    0.5743   -1.6671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2706   -0.7361   -0.5979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0334   -1.4996    0.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3983   -1.7164   -1.6883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1922   -1.0202   -1.7792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0652    0.4271   -2.2134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5353    1.5769    0.0124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4901    1.0197    0.8865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6748   -1.5927   -0.8653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0211   -1.4862    0.7820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1577    0.0218   -1.7455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3475    0.2509   -0.1862 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6234   -1.5191   -1.9415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9115   -2.3150   -1.7594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6993   -3.1780    0.3058 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7870   -3.5036   -0.5627 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4888   -1.5062    1.7929 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0998   -3.1542    1.8233 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8644   -1.6682    1.9920 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9961   -2.5291    0.4482 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9611   -0.3466   -0.6835 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0302    0.3843    0.9243 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4247   -0.8406   -0.4560 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9225    0.9112   -0.4763 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5318   -0.8161    2.0222 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9474    0.8668    2.0695 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2947    1.3988    1.0475 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7834    0.6945   -0.6995 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7508   -0.6383   -0.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0668   -0.1248   -2.6245 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2548    3.3047    0.0540 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8962    3.0791   -0.5954 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8303    1.8207   -2.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  1  0
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 20 18  1  0
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 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  2  0
  7  6  1  0
  6  5  1  0
  5  4  1  0
  4  3  1  0
  3  2  1  0
  2  1  1  0
 21 59  1  0
 22 60  1  0
 22 61  1  0
 23 62  1  0
 24 63  1  0
 24 64  1  0
 25 65  1  0
 17 57  1  0
 17 58  1  0
 16 55  1  0
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 15 54  1  0
 14 51  1  0
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 13 49  1  0
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 12 48  1  0
 11 45  1  0
 11 46  1  0
 10 43  1  0
 10 44  1  0
  9 41  1  0
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  8 40  1  0
  7 39  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
  3 31  1  0
  3 32  1  0
  2 29  1  0
  2 30  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
M  END


  Mrv0541 02241201442D          

 26 25  0  0  1  0            999 V2000
   22.4141   -6.9332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7390   -7.3229    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.0638   -6.9332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0892   -7.3229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3887   -7.3229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2821   -7.8928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2568   -7.9225    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4215   -8.3053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360   -7.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8505   -8.3053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5649   -7.8928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2794   -8.3053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9939   -7.8928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7084   -8.3053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4229   -8.3052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1373   -7.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8518   -8.3052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5663   -7.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2807   -8.3052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9953   -7.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7097   -8.3052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4242   -7.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1387   -8.3052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8532   -7.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5676   -8.3052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5676   -9.1303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  3  1  0  0  0  0
  2  6  1  6  0  0  0
  2  7  1  1  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  2  0  0  0  0
  6 25  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0242393

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C(CO)(CO)OC(=O)CCCCCCCCC\C=C/CCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C21H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-20(18-22)19-23/h7-8,20,22-23H,2-6,9-19H2,1H3/b8-7-

> <INCHI_KEY>
OTDARJOVCLILGQ-FPLPWBNLSA-N

> <FORMULA>
C21H40O4

> <MOLECULAR_WEIGHT>
356.5399

> <EXACT_MASS>
356.292659768

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
44.86940187707936

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,3-dihydroxypropan-2-yl (11Z)-octadec-11-enoate

> <ALOGPS_LOGP>
6.23

> <JCHEM_LOGP>
5.609255553000001

> <ALOGPS_LOGS>
-5.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.979619369539545

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.278372843553583

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9827691981262365

> <JCHEM_POLAR_SURFACE_AREA>
66.75999999999999

> <JCHEM_REFRACTIVITY>
104.42609999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.69e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3-dihydroxypropan-2-yl (11Z)-octadec-11-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      41.840 -12.942   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      40.579 -13.669   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      39.319 -12.942   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      43.100 -13.669   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      38.059 -13.669   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      39.727 -14.733   0.000  0.00  0.00           O+0
HETATM    7  H   UNK     0      41.546 -14.789   0.000  0.00  0.00           H+0
HETATM    8  C   UNK     0      15.720 -15.503   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      17.054 -14.733   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      18.388 -15.503   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      19.721 -14.733   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      21.055 -15.503   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      22.389 -14.733   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      23.722 -15.503   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      25.056 -15.503   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      26.390 -14.733   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      27.723 -15.503   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      29.057 -14.733   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      30.391 -15.503   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      31.725 -14.733   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      33.058 -15.503   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      34.392 -14.733   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      35.726 -15.503   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      37.059 -14.733   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      38.393 -15.503   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      38.393 -17.043   0.000  0.00  0.00           O+0
CONECT    1    2    4                                                       
CONECT    2    1    3    6    7                                             
CONECT    3    2    5                                                       
CONECT    4    1                                                            
CONECT    5    3                                                            
CONECT    6    2   25                                                       
CONECT    7    2                                                            
CONECT    8    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    6                                                  
CONECT   26   25                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   50    0
END

View in JSmol

Synonyms

Value	Source
1-Monoacylglyceride	HMDB
1-Monoacylglycerol	HMDB
2-(11Z-Octadecenoyl)-rac-glycerol	HMDB
2-Vaccenoyl-glycerol	HMDB
b-Monoacylglycerol	HMDB
beta-Monoacylglycerol	HMDB
MAG(0:0/18:1)	HMDB
MAG(0:0/18:1n7)	HMDB
MAG(0:0/18:1W7)	HMDB
MAG(18:1)	HMDB
MG(0:0/18:1)	HMDB
MG(0:0/18:1n7)	HMDB
MG(0:0/18:1W7)	HMDB
MG(18:1)	HMDB

Chemical Formula

C₂₁H₄₀O₄

Average Mass

356.5399 Da

Monoisotopic Mass

356.29266 Da

IUPAC Name

1,3-dihydroxypropan-2-yl (11Z)-octadec-11-enoate

Traditional Name

1,3-dihydroxypropan-2-yl (11Z)-octadec-11-enoate

CAS Registry Number

Not Available

SMILES

[H]C(CO)(CO)OC(=O)CCCCCCCCC\C=C/CCCCCC

InChI Identifier

InChI=1S/C21H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-20(18-22)19-23/h7-8,20,22-23H,2-6,9-19H2,1H3/b8-7-

InChI Key

OTDARJOVCLILGQ-FPLPWBNLSA-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
Sciadopitys verticillata	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2-monoacylglycerols. These are monoacylglycerols containing a glycerol acylated at the 2-position.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerolipids

Sub Class

Monoradylglycerols

Direct Parent

2-monoacylglycerols

Alternative Parents

Substituents

2-acyl-sn-glycerol
Fatty acid ester
Fatty acyl
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Carbonyl group
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	6.23	ALOGPS
logP	5.61	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	14.28	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	44.87 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

HMDB0011536

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB028251

KNApSAcK ID

Not Available

Chemspider ID

24765770

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53480961

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 1,3-dihydroxypropan-2-yl (11z)-octadec-11-enoate (NP0242393)

MOL for NP0242393 (1,3-dihydroxypropan-2-yl (11z)-octadec-11-enoate)

3D MOL for NP0242393 (1,3-dihydroxypropan-2-yl (11z)-octadec-11-enoate)

3D SDF for NP0242393 (1,3-dihydroxypropan-2-yl (11z)-octadec-11-enoate)

3D-SDF for NP0242393 (1,3-dihydroxypropan-2-yl (11z)-octadec-11-enoate)

PDB for NP0242393 (1,3-dihydroxypropan-2-yl (11z)-octadec-11-enoate)

3D PDB for NP0242393 (1,3-dihydroxypropan-2-yl (11z)-octadec-11-enoate)

SMILES for NP0242393 (1,3-dihydroxypropan-2-yl (11z)-octadec-11-enoate)

INCHI for NP0242393 (1,3-dihydroxypropan-2-yl (11z)-octadec-11-enoate)

Structure for NP0242393 (1,3-dihydroxypropan-2-yl (11z)-octadec-11-enoate)

3D Structure for NP0242393 (1,3-dihydroxypropan-2-yl (11z)-octadec-11-enoate)