Np mrd loader

Showing NP-Card for (2r)-1-(heptadecanoyloxy)-3-[(9z)-octadec-9-enoyloxy]propan-2-yl (9z)-octadec-9-enoate (NP0242040)

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Record Information
Version2.0
Created at2022-09-07 02:15:21 UTC
Updated at2022-09-07 02:15:21 UTC
NP-MRD IDNP0242040
Secondary Accession NumbersNone
Natural Product Identification
Common Name(2r)-1-(heptadecanoyloxy)-3-[(9z)-octadec-9-enoyloxy]propan-2-yl (9z)-octadec-9-enoate
Description (2r)-1-(heptadecanoyloxy)-3-[(9z)-octadec-9-enoyloxy]propan-2-yl (9z)-octadec-9-enoate is found in Aphis gossypii.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0242040 ((2r)-1-(heptadecanoyloxy)-3-[(9z)-octadec-9-enoyloxy]propan-2-yl (9z)-octadec-9-enoate)


  Mrv1652303231706412D          

 67 66  0  0  1  0            999 V2000
   15.8961   11.6526    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6105   11.2401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3250   11.6526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3250   12.4776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0395   12.8901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0395   13.7151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7539   14.1276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7539   14.9526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4684   15.3651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4684   16.1901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6105   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8961   10.0026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.3250   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0395   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7539   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4684   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1829   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8974   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6118   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3263   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3263   11.2401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0408   10.0026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.7552   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   35.9012   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.6157   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.3302   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.0447   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4697    9.1776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.7552    8.7651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0408    9.1776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.7552    7.9401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.3263    6.2901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D MOL for NP0242040 ((2r)-1-(heptadecanoyloxy)-3-[(9z)-octadec-9-enoyloxy]propan-2-yl (9z)-octadec-9-enoate)

Download
3D SDF for NP0242040 ((2r)-1-(heptadecanoyloxy)-3-[(9z)-octadec-9-enoyloxy]propan-2-yl (9z)-octadec-9-enoate)

  Mrv1652303231706412D          

 67 66  0  0  1  0            999 V2000
   15.8961   11.6526    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6105   11.2401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3250   11.6526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3250   12.4776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0395   12.8901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0395   13.7151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7539   14.1276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7539   14.9526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4684   15.3651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4684   16.1901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6105   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8961   10.0026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   35.9012   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.6157   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.3302   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.0447   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4697    9.1776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.7552    8.7651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0408    9.1776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0242040

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C56H104O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-53(51-60-54(57)48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h25-26,28-29,53H,4-24,27,30-52H2,1-3H3/b28-25-,29-26-/t53-/m1/s1

> <INCHI_KEY>
ANBFFIILUQJIQL-XFGXVVNZSA-N

> <FORMULA>
C56H104O6

> <MOLECULAR_WEIGHT>
873.442

> <EXACT_MASS>
872.783291069

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
166

> <JCHEM_AVERAGE_POLARIZABILITY>
117.1816529962675

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-1-(heptadecanoyloxy)-3-[(9Z)-octadec-9-enoyloxy]propan-2-yl (9Z)-octadec-9-enoate

> <ALOGPS_LOGP>
10.75

> <JCHEM_LOGP>
20.423147696

> <ALOGPS_LOGS>
-8.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.565867985366706

> <JCHEM_POLAR_SURFACE_AREA>
78.9

> <JCHEM_REFRACTIVITY>
266.5285

> <JCHEM_ROTATABLE_BOND_COUNT>
53

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.48e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-1-(heptadecanoyloxy)-3-[(9Z)-octadec-9-enoyloxy]propan-2-yl (9Z)-octadec-9-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0242040 ((2r)-1-(heptadecanoyloxy)-3-[(9z)-octadec-9-enoyloxy]propan-2-yl (9z)-octadec-9-enoate)
Download
PDB for NP0242040 ((2r)-1-(heptadecanoyloxy)-3-[(9z)-octadec-9-enoyloxy]propan-2-yl (9z)-octadec-9-enoate)
HEADER    PROTEIN                                 23-MAR-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-MAR-17         0                                  
HETATM    1  H   UNK     0      29.673  21.752   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0      31.006  20.982   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      32.340  21.752   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      32.340  23.292   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      33.674  24.062   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      33.674  25.602   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      35.007  26.372   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      35.007  27.912   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      36.341  28.682   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      36.341  30.222   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      31.006  19.442   0.000  0.00  0.00           C+0
HETATM   12  H   UNK     0      29.673  18.672   0.000  0.00  0.00           H+0
HETATM   13  C   UNK     0      32.340  18.672   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      33.674  19.442   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      35.007  18.672   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      36.341  19.442   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      37.675  18.672   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      39.008  19.442   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      40.342  18.672   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      41.676  19.442   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      41.676  20.982   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      43.009  18.672   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      44.343  19.442   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      45.677  18.672   0.000  0.00  0.00           C+0
HETATM   25  H   UNK     0      45.677  20.212   0.000  0.00  0.00           H+0
HETATM   26  C   UNK     0      47.010  19.442   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      48.344  18.672   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      49.678  19.442   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      49.678  20.982   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      51.012  18.672   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      52.345  19.442   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      53.679  18.672   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      55.013  19.442   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      56.346  18.672   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      57.680  19.442   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      59.014  18.672   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      60.347  19.442   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      61.681  18.672   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      63.015  19.442   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      64.348  18.672   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      65.682  19.442   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      67.016  18.672   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      68.349  19.442   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      69.683  18.672   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      71.017  19.442   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      45.677  17.132   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      44.343  16.362   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      43.009  17.132   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      44.343  14.822   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      43.009  14.052   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      43.009  12.512   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      41.676  11.742   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      41.676  10.202   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      40.342   9.432   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      40.342   7.892   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      39.008   7.122   0.000  0.00  0.00           C+0
HETATM   57  H   UNK     0      39.008   5.582   0.000  0.00  0.00           H+0
HETATM   58  C   UNK     0      37.675   7.892   0.000  0.00  0.00           C+0
HETATM   59  H   UNK     0      36.341   7.122   0.000  0.00  0.00           H+0
HETATM   60  C   UNK     0      37.675   9.432   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      39.008  10.202   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      39.008  11.742   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      40.342  12.512   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      40.342  14.052   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      41.676  14.822   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      41.676  16.362   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      40.342  17.132   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   11                                                  
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                                                            
CONECT   11    2   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   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   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26   46                                             
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44                                                            
CONECT   46   24   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56   59   60                                                  
CONECT   59   58                                                            
CONECT   60   58   61                                                       
CONECT   61   60   62                                                       
CONECT   62   61   63                                                       
CONECT   63   62   64                                                       
CONECT   64   63   65                                                       
CONECT   65   64   66                                                       
CONECT   66   65   67                                                       
CONECT   67   66                                                            
MASTER        0    0    0    0    0    0    0    0   67    0  132    0
END

Download
3D PDB for NP0242040 ((2r)-1-(heptadecanoyloxy)-3-[(9z)-octadec-9-enoyloxy]propan-2-yl (9z)-octadec-9-enoate)
Download
SMILES for NP0242040 ((2r)-1-(heptadecanoyloxy)-3-[(9z)-octadec-9-enoyloxy]propan-2-yl (9z)-octadec-9-enoate)
[H]\C(CCCCCCCC)=C(/[H])CCCCCCCC(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCCCCCCCC)OC(=O)CCCCCCC\C([H])=C(\[H])CCCCCCCC
Download
INCHI for NP0242040 ((2r)-1-(heptadecanoyloxy)-3-[(9z)-octadec-9-enoyloxy]propan-2-yl (9z)-octadec-9-enoate)
InChI=1S/C56H104O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-53(51-60-54(57)48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h25-26,28-29,53H,4-24,27,30-52H2,1-3H3/b28-25-,29-26-/t53-/m1/s1
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View in JSmol
Synonyms
ValueSource
1-Heptadecanoyl-2,3-bis[(9Z)-octadecenoyl]-sn-glycerolHMDB
1-Heptadecanoyl-2,3-di-(9Z-octadecenoyl)-sn-glycerolHMDB
TG(17:0/18:1(9Z)/18:1(9Z))HMDB
TG(17:0/18:1/18:1)HMDB
Chemical FormulaC56H104O6
Average Mass873.4420 Da
Monoisotopic Mass872.78329 Da
IUPAC Name(2R)-1-(heptadecanoyloxy)-3-[(9Z)-octadec-9-enoyloxy]propan-2-yl (9Z)-octadec-9-enoate
Traditional Name(2R)-1-(heptadecanoyloxy)-3-[(9Z)-octadec-9-enoyloxy]propan-2-yl (9Z)-octadec-9-enoate
CAS Registry NumberNot Available
SMILES
[H]\C(CCCCCCCC)=C(/[H])CCCCCCCC(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCCCCCCCC)OC(=O)CCCCCCC\C([H])=C(\[H])CCCCCCCC
InChI Identifier
InChI=1S/C56H104O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-53(51-60-54(57)48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h25-26,28-29,53H,4-24,27,30-52H2,1-3H3/b28-25-,29-26-/t53-/m1/s1
InChI KeyANBFFIILUQJIQL-XFGXVVNZSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Aphis gossypiiLOTUS Database
Chemical Taxonomy
DescriptionThis compound 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.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassGlycerolipids  
Sub ClassTriradylcglycerols  
Direct ParentTriacylglycerols  
Alternative Parents
Substituents
  • Triacyl-sn-glycerol
    • 

  • 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 FrameworkAliphatic acyclic compounds
External Descriptors
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP10.75ALOGPS
logP20.42ChemAxon
logS-8.1ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count53ChemAxon
Refractivity266.53 m³·mol⁻¹ChemAxon
Polarizability117.18 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB62701  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound9544103  
PDB IDNot Available
ChEBI ID127309  
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]