NP-MRD: Showing NP-Card for (2r)-1-[(9z)-hexadec-9-enoyloxy]-3-[(9z,12z)-octadeca-9,12-dienoyloxy]propan-2-yl (9z,12z)-octadeca-9,12-dienoate (NP0209104)

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Record Information

Version

2.0

Created at

2022-09-05 06:22:35 UTC

Updated at

2022-09-05 06:22:36 UTC

NP-MRD ID

NP0209104

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2r)-1-[(9z)-hexadec-9-enoyloxy]-3-[(9z,12z)-octadeca-9,12-dienoyloxy]propan-2-yl (9z,12z)-octadeca-9,12-dienoate

Description

TG(16:1(9Z)/18:2(9Z,12Z)/18:2(9Z,12Z))[iso3] belongs to the class of organic compounds known as triacylglycerols. These are glycerides consisting of three fatty acid chains covalently bonded to a glycerol molecule through ester linkages. Thus, TG(16:1(9Z)/18:2(9Z,12Z)/18:2(9Z,12Z))[iso3] is considered to be a triradylglycerol lipid molecule. TG(16:1(9Z)/18:2(9Z,12Z)/18:2(9Z,12Z))[iso3] is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. TG(16:1(9Z)/18:2(9Z,12Z)/18:2(9Z,12Z))[iso3] can be biosynthesized from DG(16:1(9Z)/18:2(9Z,12Z)/0:0) And linoleoyl-CoA; which is mediated by the enzyme diacylglycerol O-acyltransferase. (2r)-1-[(9z)-hexadec-9-enoyloxy]-3-[(9z,12z)-octadeca-9,12-dienoyloxy]propan-2-yl (9z,12z)-octadeca-9,12-dienoate is found in Aphis gossypii. In humans, TG(16:1(9Z)/18:2(9Z,12Z)/18:2(9Z,12Z))[iso3] is involved in the metabolic disorder called de novo triacylglycerol biosynthesis pathway.

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 02231220262D          

 61 60  0  0  1  0            999 V2000
   18.6129   -8.3106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1840   -9.9604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4695   -8.7230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3275   -9.5480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8986  -11.1980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7551   -7.4854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7551  -13.2604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0407  -13.6730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7551  -12.4356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1853   -8.7230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0407  -14.4980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4708   -8.3106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4695  -12.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8997   -8.3106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8972   -8.3106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6117   -8.7230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1828   -8.7230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7564   -8.7230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6143   -8.7230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3262   -8.3106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3262  -14.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4683   -8.3106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4695  -11.1980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0419   -8.3106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0407   -8.7230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8986   -8.7230    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   24.3286   -8.3106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7539   -8.7230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1828  -16.1479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3262  -15.7354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4683  -15.7354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8972  -15.7354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8986   -9.5480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1840   -8.3106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3275   -8.7230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7539  -16.1479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1840  -10.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6117  -16.1479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7551   -8.3106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0432   -8.7230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0394  -15.7354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0394   -8.3106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7576   -8.3106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3249   -8.7230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3249  -16.1479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7576   -7.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3249   -9.5480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7576   -5.0106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3249  -12.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7576   -5.8356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4721   -7.0730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3249  -11.1980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0432   -4.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6105   -9.9604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0394  -12.4356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4721   -6.2480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6105  -10.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0432   -3.7731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0394  -13.2604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3286   -3.3606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3249  -13.6730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 26  1  1  6  0  0  0
  1 35  1  0  0  0  0
  2 33  1  0  0  0  0
  2 37  1  0  0  0  0
  3 34  1  0  0  0  0
  3 39  1  0  0  0  0
  4 35  2  0  0  0  0
  5 37  2  0  0  0  0
  6 39  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
  9 13  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  1  0  0  0  0
 11 21  1  0  0  0  0
 12 18  1  0  0  0  0
 13 23  1  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 20  1  0  0  0  0
 17 22  1  0  0  0  0
 18 24  1  0  0  0  0
 19 27  1  0  0  0  0
 20 25  1  0  0  0  0
 21 30  1  0  0  0  0
 22 28  1  0  0  0  0
 23 37  1  0  0  0  0
 24 35  1  0  0  0  0
 25 39  1  0  0  0  0
 26 33  1  0  0  0  0
 26 34  1  0  0  0  0
 27 40  1  0  0  0  0
 28 42  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 30 38  2  0  0  0  0
 31 36  1  0  0  0  0
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 36 41  1  0  0  0  0
 40 43  2  0  0  0  0
 41 45  1  0  0  0  0
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 46 51  1  0  0  0  0
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 49 52  1  0  0  0  0
 49 55  1  0  0  0  0
 50 56  1  0  0  0  0
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 52 57  1  0  0  0  0
 53 58  1  0  0  0  0
 54 57  2  0  0  0  0
 55 59  1  0  0  0  0
 58 60  1  0  0  0  0
 59 61  1  0  0  0  0
M  END


  Mrv0541 02231220262D          

 61 60  0  0  1  0            999 V2000
   18.6129   -8.3106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1840   -9.9604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4695   -8.7230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3275   -9.5480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8986  -11.1980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7551   -7.4854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7551  -13.2604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0407  -13.6730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7551  -12.4356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1853   -8.7230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0407  -14.4980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4708   -8.3106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4695  -12.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8997   -8.3106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8972   -8.3106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6117   -8.7230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1828   -8.7230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7564   -8.7230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6143   -8.7230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3262   -8.3106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3262  -14.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4683   -8.3106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4695  -11.1980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0419   -8.3106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0407   -8.7230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8986   -8.7230    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   24.3286   -8.3106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4683  -15.7354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8972  -15.7354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8986   -9.5480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1840   -8.3106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3275   -8.7230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7539  -16.1479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1840  -10.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6117  -16.1479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7551   -8.3106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0432   -8.7230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0394  -15.7354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0394   -8.3106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7576   -8.3106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3249   -8.7230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3249  -16.1479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.3249   -9.5480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6105  -10.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   24.3286   -3.3606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3249  -13.6730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 26  1  1  6  0  0  0
  1 35  1  0  0  0  0
  2 33  1  0  0  0  0
  2 37  1  0  0  0  0
  3 34  1  0  0  0  0
  3 39  1  0  0  0  0
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  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
  9 13  1  0  0  0  0
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 55 59  1  0  0  0  0
 58 60  1  0  0  0  0
 59 61  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0209104

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C55H96O6/c1-4-7-10-13-16-19-22-25-27-30-33-36-39-42-45-48-54(57)60-51-52(50-59-53(56)47-44-41-38-35-32-29-24-21-18-15-12-9-6-3)61-55(58)49-46-43-40-37-34-31-28-26-23-20-17-14-11-8-5-2/h16-17,19-21,24-28,52H,4-15,18,22-23,29-51H2,1-3H3/b19-16-,20-17-,24-21-,27-25-,28-26-/t52-/m1/s1

> <INCHI_KEY>
CQZAAIKPSLHIBC-KDJOUNIJSA-N

> <FORMULA>
C55H96O6

> <MOLECULAR_WEIGHT>
853.3471

> <EXACT_MASS>
852.720690804

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
110.2651758932241

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-1-[(9Z)-hexadec-9-enoyloxy]-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propan-2-yl (9Z,12Z)-octadeca-9,12-dienoate

> <ALOGPS_LOGP>
10.65

> <JCHEM_LOGP>
18.892814061000003

> <ALOGPS_LOGS>
-8.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.5658679853667286

> <JCHEM_POLAR_SURFACE_AREA>
78.9

> <JCHEM_REFRACTIVITY>
265.2773

> <JCHEM_ROTATABLE_BOND_COUNT>
49

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.61e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-1-[(9Z)-hexadec-9-enoyloxy]-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propan-2-yl (9Z,12Z)-octadeca-9,12-dienoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0      34.744 -15.513   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      32.077 -18.593   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      30.743 -16.283   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      36.078 -17.823   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      33.411 -20.903   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      29.410 -13.973   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      29.410 -24.753   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      28.076 -25.523   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      29.410 -23.213   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      41.412 -16.283   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      28.076 -27.063   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      40.079 -15.513   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      30.743 -22.443   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      42.746 -15.513   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      24.075 -15.513   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      25.409 -16.283   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      22.741 -16.283   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      38.745 -16.283   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      44.080 -16.283   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      26.742 -15.513   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      26.742 -27.833   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      21.407 -15.513   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      30.743 -20.903   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      37.412 -15.513   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      28.076 -16.283   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      33.411 -16.283   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      45.413 -15.513   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      20.074 -16.283   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      22.741 -30.143   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      26.742 -29.373   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      21.407 -29.373   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      24.075 -29.373   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      33.411 -17.823   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      32.077 -15.513   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      36.078 -16.283   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      20.074 -30.143   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      32.077 -20.133   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      25.409 -30.143   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      29.410 -15.513   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      46.747 -16.283   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      18.740 -29.373   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      18.740 -15.513   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      48.081 -15.513   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      17.406 -16.283   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      17.406 -30.143   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      48.081 -13.973   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      17.406 -17.823   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      48.081  -9.353   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      17.406 -22.443   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      48.081 -10.893   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      49.415 -13.203   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      17.406 -20.903   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      46.747  -8.583   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      16.073 -18.593   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      18.740 -23.213   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      49.415 -11.663   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      16.073 -20.133   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      46.747  -7.043   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      18.740 -24.753   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      45.413  -6.273   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      17.406 -25.523   0.000  0.00  0.00           C+0
CONECT    1   26   35                                                       
CONECT    2   33   37                                                       
CONECT    3   34   39                                                       
CONECT    4   35                                                            
CONECT    5   37                                                            
CONECT    6   39                                                            
CONECT    7    8    9                                                       
CONECT    8    7   11                                                       
CONECT    9    7   13                                                       
CONECT   10   12   14                                                       
CONECT   11    8   21                                                       
CONECT   12   10   18                                                       
CONECT   13    9   23                                                       
CONECT   14   10   19                                                       
CONECT   15   16   17                                                       
CONECT   16   15   20                                                       
CONECT   17   15   22                                                       
CONECT   18   12   24                                                       
CONECT   19   14   27                                                       
CONECT   20   16   25                                                       
CONECT   21   11   30                                                       
CONECT   22   17   28                                                       
CONECT   23   13   37                                                       
CONECT   24   18   35                                                       
CONECT   25   20   39                                                       
CONECT   26    1   33   34                                                  
CONECT   27   19   40                                                       
CONECT   28   22   42                                                       
CONECT   29   31   32                                                       
CONECT   30   21   38                                                       
CONECT   31   29   36                                                       
CONECT   32   29   38                                                       
CONECT   33    2   26                                                       
CONECT   34    3   26                                                       
CONECT   35    1    4   24                                                  
CONECT   36   31   41                                                       
CONECT   37    2    5   23                                                  
CONECT   38   30   32                                                       
CONECT   39    3    6   25                                                  
CONECT   40   27   43                                                       
CONECT   41   36   45                                                       
CONECT   42   28   44                                                       
CONECT   43   40   46                                                       
CONECT   44   42   47                                                       
CONECT   45   41                                                            
CONECT   46   43   51                                                       
CONECT   47   44   54                                                       
CONECT   48   50   53                                                       
CONECT   49   52   55                                                       
CONECT   50   48   56                                                       
CONECT   51   46   56                                                       
CONECT   52   49   57                                                       
CONECT   53   48   58                                                       
CONECT   54   47   57                                                       
CONECT   55   49   59                                                       
CONECT   56   50   51                                                       
CONECT   57   52   54                                                       
CONECT   58   53   60                                                       
CONECT   59   55   61                                                       
CONECT   60   58                                                            
CONECT   61   59                                                            
MASTER        0    0    0    0    0    0    0    0   61    0  120    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₅₅H₉₆O₆

Average Mass

853.3471 Da

Monoisotopic Mass

852.72069 Da

IUPAC Name

(2R)-1-[(9Z)-hexadec-9-enoyloxy]-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propan-2-yl (9Z,12Z)-octadeca-9,12-dienoate

Traditional Name

(2R)-1-[(9Z)-hexadec-9-enoyloxy]-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propan-2-yl (9Z,12Z)-octadeca-9,12-dienoate

CAS Registry Number

Not Available

SMILES

CCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

InChI Identifier

InChI=1S/C55H96O6/c1-4-7-10-13-16-19-22-25-27-30-33-36-39-42-45-48-54(57)60-51-52(50-59-53(56)47-44-41-38-35-32-29-24-21-18-15-12-9-6-3)61-55(58)49-46-43-40-37-34-31-28-26-23-20-17-14-11-8-5-2/h16-17,19-21,24-28,52H,4-15,18,22-23,29-51H2,1-3H3/b19-16-,20-17-,24-21-,27-25-,28-26-/t52-/m1/s1

InChI Key

CQZAAIKPSLHIBC-KDJOUNIJSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Aphis gossypii	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triacylglycerols. These are glycerides consisting of three fatty acid chains covalently bonded to a glycerol molecule through ester linkages.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerolipids

Sub Class

Triradylcglycerols

Direct Parent

Triacylglycerols

Alternative Parents

Substituents

Triacyl-sn-glycerol
Octadecanoid
Tricarboxylic acid or derivatives
Fatty acid ester
Fatty acyl
Carboxylic acid ester
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Triacylglycerols (LMGL03010163 )

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	10.65	ALOGPS
logP	18.89	ChemAxon
logS	-8	ALOGPS
pKa (Strongest Basic)	-6.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	78.9 Å²	ChemAxon
Rotatable Bond Count	49	ChemAxon
Refractivity	265.28 m³·mol⁻¹	ChemAxon
Polarizability	110.27 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

25240366

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2r)-1-[(9z)-hexadec-9-enoyloxy]-3-[(9z,12z)-octadeca-9,12-dienoyloxy]propan-2-yl (9z,12z)-octadeca-9,12-dienoate (NP0209104)

MOL for NP0209104 ((2r)-1-[(9z)-hexadec-9-enoyloxy]-3-[(9z,12z)-octadeca-9,12-dienoyloxy]propan-2-yl (9z,12z)-octadeca-9,12-dienoate)

3D MOL for NP0209104 ((2r)-1-[(9z)-hexadec-9-enoyloxy]-3-[(9z,12z)-octadeca-9,12-dienoyloxy]propan-2-yl (9z,12z)-octadeca-9,12-dienoate)

3D SDF for NP0209104 ((2r)-1-[(9z)-hexadec-9-enoyloxy]-3-[(9z,12z)-octadeca-9,12-dienoyloxy]propan-2-yl (9z,12z)-octadeca-9,12-dienoate)

3D-SDF for NP0209104 ((2r)-1-[(9z)-hexadec-9-enoyloxy]-3-[(9z,12z)-octadeca-9,12-dienoyloxy]propan-2-yl (9z,12z)-octadeca-9,12-dienoate)

PDB for NP0209104 ((2r)-1-[(9z)-hexadec-9-enoyloxy]-3-[(9z,12z)-octadeca-9,12-dienoyloxy]propan-2-yl (9z,12z)-octadeca-9,12-dienoate)

3D PDB for NP0209104 ((2r)-1-[(9z)-hexadec-9-enoyloxy]-3-[(9z,12z)-octadeca-9,12-dienoyloxy]propan-2-yl (9z,12z)-octadeca-9,12-dienoate)

SMILES for NP0209104 ((2r)-1-[(9z)-hexadec-9-enoyloxy]-3-[(9z,12z)-octadeca-9,12-dienoyloxy]propan-2-yl (9z,12z)-octadeca-9,12-dienoate)

INCHI for NP0209104 ((2r)-1-[(9z)-hexadec-9-enoyloxy]-3-[(9z,12z)-octadeca-9,12-dienoyloxy]propan-2-yl (9z,12z)-octadeca-9,12-dienoate)

Structure for NP0209104 ((2r)-1-[(9z)-hexadec-9-enoyloxy]-3-[(9z,12z)-octadeca-9,12-dienoyloxy]propan-2-yl (9z,12z)-octadeca-9,12-dienoate)

3D Structure for NP0209104 ((2r)-1-[(9z)-hexadec-9-enoyloxy]-3-[(9z,12z)-octadeca-9,12-dienoyloxy]propan-2-yl (9z,12z)-octadeca-9,12-dienoate)