Np mrd loader

Showing NP-Card for (1s)-2-[(9z)-octadec-9-enoyloxy]-1-{[(10z)-2-oxononadec-10-en-1-yl]oxy}ethyl (9z)-octadec-9-enoate (NP0323761)

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Record Information
Version2.0
Created at2022-09-12 03:23:54 UTC
Updated at2022-09-12 03:23:54 UTC
NP-MRD IDNP0323761
Secondary Accession NumbersNone
Natural Product Identification
Common Name(1s)-2-[(9z)-octadec-9-enoyloxy]-1-{[(10z)-2-oxononadec-10-en-1-yl]oxy}ethyl (9z)-octadec-9-enoate
Description(1S)-2-[(9Z)-octadec-9-enoyloxy]-1-{[(10Z)-2-oxononadec-10-en-1-yl]oxy}ethyl (9Z)-octadec-9-enoate belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. (1s)-2-[(9z)-octadec-9-enoyloxy]-1-{[(10z)-2-oxononadec-10-en-1-yl]oxy}ethyl (9z)-octadec-9-enoate is found in Ganoderma carnosum and Pleurocybella porrigens. Based on a literature review very few articles have been published on (1S)-2-[(9Z)-octadec-9-enoyloxy]-1-{[(10Z)-2-oxononadec-10-en-1-yl]oxy}ethyl (9Z)-octadec-9-enoate.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0323761 ((1s)-2-[(9z)-octadec-9-enoyloxy]-1-{[(10z)-2-oxononadec-10-en-1-yl]oxy}ethyl (9z)-octadec-9-enoate)


  Mrv1652309122205232D          

 63 62  0  0  1  0            999 V2000
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M  END
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3D MOL for NP0323761 ((1s)-2-[(9z)-octadec-9-enoyloxy]-1-{[(10z)-2-oxononadec-10-en-1-yl]oxy}ethyl (9z)-octadec-9-enoate)

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3D SDF for NP0323761 ((1s)-2-[(9z)-octadec-9-enoyloxy]-1-{[(10z)-2-oxononadec-10-en-1-yl]oxy}ethyl (9z)-octadec-9-enoate)

  Mrv1652309122205232D          

 63 62  0  0  1  0            999 V2000
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M  END
> <DATABASE_ID>
NP0323761

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C57H104O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-54(58)52-62-57(63-56(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-61-55(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h25-30,57H,4-24,31-53H2,1-3H3/b28-25-,29-26-,30-27-/t57-/m0/s1

> <INCHI_KEY>
BAECOWNUKCLBPZ-HIUWNOOHSA-N

> <FORMULA>
C57H104O6

> <MOLECULAR_WEIGHT>
885.453

> <EXACT_MASS>
884.783291069

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
167

> <JCHEM_AVERAGE_POLARIZABILITY>
117.83979371212308

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S)-2-[(9Z)-octadec-9-enoyloxy]-1-{[(10Z)-2-oxononadec-10-en-1-yl]oxy}ethyl (9Z)-octadec-9-enoate

> <JCHEM_LOGP>
20.781515628999998

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.34852921840257

> <JCHEM_PKA_STRONGEST_BASIC>
-4.387523173495764

> <JCHEM_POLAR_SURFACE_AREA>
78.9

> <JCHEM_REFRACTIVITY>
272.5489

> <JCHEM_ROTATABLE_BOND_COUNT>
53

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S)-2-[(9Z)-octadec-9-enoyloxy]-1-{[(10Z)-2-oxononadec-10-en-1-yl]oxy}ethyl (9Z)-octadec-9-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0323761 ((1s)-2-[(9z)-octadec-9-enoyloxy]-1-{[(10z)-2-oxononadec-10-en-1-yl]oxy}ethyl (9z)-octadec-9-enoate)
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PDB for NP0323761 ((1s)-2-[(9z)-octadec-9-enoyloxy]-1-{[(10z)-2-oxononadec-10-en-1-yl]oxy}ethyl (9z)-octadec-9-enoate)
HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0      13.764  -6.407   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      15.098  -7.177   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      15.098  -8.717   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      16.432  -9.487   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      16.432 -11.027   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      17.765 -11.797   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      19.099 -11.027   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      20.433 -11.797   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      20.433 -13.337   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      21.766 -14.107   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      23.100 -13.337   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      24.434 -14.107   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      25.767 -13.337   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      27.101 -14.107   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      28.435 -13.337   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      29.768 -14.107   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      31.102 -13.337   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      32.436 -14.107   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      32.436 -15.647   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      33.769 -13.337   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      35.103 -14.107   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      36.437 -13.337   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      37.770 -14.107   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      39.104 -13.337   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      40.438 -14.107   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      40.438 -15.647   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      41.772 -13.337   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      43.105 -14.107   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      44.439 -13.337   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      45.773 -14.107   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      47.106 -13.337   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      48.440 -14.107   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      49.774 -13.337   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      51.107 -14.107   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      52.441 -13.337   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      52.441 -11.797   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      53.775 -11.027   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      55.108 -11.797   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      56.442 -11.027   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      57.776 -11.797   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      59.109 -11.027   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      60.443 -11.797   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      61.777 -11.027   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      36.437 -11.797   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      37.770 -11.027   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      39.104 -11.797   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      37.770  -9.487   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      39.104  -8.717   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      39.104  -7.177   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      40.438  -6.407   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      40.438  -4.867   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      41.772  -4.097   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      41.772  -2.557   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      43.105  -1.787   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      44.439  -2.557   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      44.439  -4.097   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      43.105  -4.867   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      43.105  -6.407   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      41.772  -7.177   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      41.772  -8.717   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      40.438  -9.487   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      40.438 -11.027   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      41.772 -11.797   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                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   44                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   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                                                            
CONECT   44   22   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   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                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60   62                                                       
CONECT   62   61   63                                                       
CONECT   63   62                                                            
MASTER        0    0    0    0    0    0    0    0   63    0  124    0
END

Download
3D PDB for NP0323761 ((1s)-2-[(9z)-octadec-9-enoyloxy]-1-{[(10z)-2-oxononadec-10-en-1-yl]oxy}ethyl (9z)-octadec-9-enoate)
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SMILES for NP0323761 ((1s)-2-[(9z)-octadec-9-enoyloxy]-1-{[(10z)-2-oxononadec-10-en-1-yl]oxy}ethyl (9z)-octadec-9-enoate)
CCCCCCCC\C=C/CCCCCCCC(=O)CO[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC
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INCHI for NP0323761 ((1s)-2-[(9z)-octadec-9-enoyloxy]-1-{[(10z)-2-oxononadec-10-en-1-yl]oxy}ethyl (9z)-octadec-9-enoate)
InChI=1S/C57H104O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-54(58)52-62-57(63-56(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-61-55(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h25-30,57H,4-24,31-53H2,1-3H3/b28-25-,29-26-,30-27-/t57-/m0/s1
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View in JSmol
Synonyms
ValueSource
(1S)-2-[(9Z)-Octadec-9-enoyloxy]-1-{[(10Z)-2-oxononadec-10-en-1-yl]oxy}ethyl (9Z)-octadec-9-enoic acidGenerator
Chemical FormulaC57H104O6
Average Mass885.4530 Da
Monoisotopic Mass884.78329 Da
IUPAC Name(1S)-2-[(9Z)-octadec-9-enoyloxy]-1-{[(10Z)-2-oxononadec-10-en-1-yl]oxy}ethyl (9Z)-octadec-9-enoate
Traditional Name(1S)-2-[(9Z)-octadec-9-enoyloxy]-1-{[(10Z)-2-oxononadec-10-en-1-yl]oxy}ethyl (9Z)-octadec-9-enoate
CAS Registry NumberNot Available
SMILES
CCCCCCCC\C=C/CCCCCCCC(=O)CO[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC
InChI Identifier
InChI=1S/C57H104O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-54(58)52-62-57(63-56(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-61-55(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h25-30,57H,4-24,31-53H2,1-3H3/b28-25-,29-26-,30-27-/t57-/m0/s1
InChI KeyBAECOWNUKCLBPZ-HIUWNOOHSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Ganoderma carnosumLOTUS Database
Pleurocybella porrigensLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassFatty Acyls  
Sub ClassFatty acid esters  
Direct ParentFatty acid esters  
Alternative Parents
Substituents
  • Fatty acid ester
    • 

  • Monosaccharide
    • 

  • Dicarboxylic acid or derivatives
    • 

  • Ketone
    • 

  • Carboxylic acid ester
    • 

  • Carboxylic acid derivative
    • 

  • Acetal
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Carbonyl group
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
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
logP20.78ChemAxon
pKa (Strongest Acidic)19.35ChemAxon
pKa (Strongest Basic)-4.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count53ChemAxon
Refractivity272.55 m³·mol⁻¹ChemAxon
Polarizability117.84 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
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 Compound154497621  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]