NP-MRD: Showing NP-Card for DG(20:1(11Z)/21:0/0:0)[iso2] (NP0341437)

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Record Information

Version

2.0

Created at

2024-09-12 09:13:38 UTC

Updated at

2024-09-12 09:13:38 UTC

NP-MRD ID

NP0341437

Secondary Accession Numbers

None

Natural Product Identification

Common Name

DG(20:1(11Z)/21:0/0:0)[iso2]

Description

Not Available

Structure

MOL SDF PDB SMILES InChI

DG(0:0/21:0/20:1(11Z))
  Mrv1652304032016002D          

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M  END

DG(0:0/21:0/20:1(11Z))
  Mrv1652304032016002D          

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M  END
> <DATABASE_ID>
NP0341437

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C44H84O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-44(47)49-42(40-45)41-48-43(46)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h18,20,42,45H,3-17,19,21-41H2,1-2H3/b20-18-/t42-/m1/s1

> <INCHI_KEY>
JBZLTWGWTHFDEQ-PEBSJOBXSA-N

> <FORMULA>
C44H84O5

> <MOLECULAR_WEIGHT>
693.151

> <EXACT_MASS>
692.631875805

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
133

> <JCHEM_AVERAGE_POLARIZABILITY>
93.78216113854292

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-1-hydroxy-3-[(11Z)-icos-11-enoyloxy]propan-2-yl henicosanoate

> <ALOGPS_LOGP>
10.71

> <JCHEM_LOGP>
15.642290110333331

> <ALOGPS_LOGS>
-7.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.577784010572557

> <JCHEM_PKA_STRONGEST_BASIC>
-2.983477273775563

> <JCHEM_POLAR_SURFACE_AREA>
72.83

> <JCHEM_REFRACTIVITY>
210.22449999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
42

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.45e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-1-hydroxy-3-[(11Z)-icos-11-enoyloxy]propan-2-yl henicosanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-APR-20   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: DG(0:0/21:0/20:1(11Z))                            
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-APR-20         0                                  
HETATM    1  C   UNK     0      45.069 -12.096   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      43.275 -13.132   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      41.481 -12.097   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      45.069 -10.025   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      39.686 -13.132   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      41.875 -15.204   0.000  0.00  0.00           O+0
HETATM    7  H   UNK     0      44.685 -15.230   0.000  0.00  0.00           H+0
HETATM    8  C   UNK     0      43.736  -9.255   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      43.736  -7.815   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      42.402 -10.026   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      41.069  -9.255   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      39.736 -10.026   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      38.403  -9.255   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      37.070 -10.026   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      35.737  -9.255   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      34.404 -10.026   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      33.071  -9.255   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      31.738 -10.026   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      30.405  -9.255   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      28.865  -9.255   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      27.532 -10.026   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      26.199  -9.255   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      24.866 -10.026   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      23.533  -9.255   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      22.200 -10.026   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      20.867  -9.255   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      19.534 -10.026   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      18.200  -9.255   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      40.541 -15.974   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      40.541 -17.415   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      39.208 -15.203   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      37.875 -15.974   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      36.542 -15.203   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      35.209 -15.974   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      33.876 -15.203   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      32.543 -15.974   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      31.210 -15.203   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      29.877 -15.974   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      28.544 -15.203   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      27.211 -15.974   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      25.878 -15.203   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      24.545 -15.974   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      23.211 -15.203   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      21.878 -15.974   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      20.545 -15.203   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      19.212 -15.974   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      17.879 -15.203   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      16.546 -15.974   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      15.213 -15.203   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      13.880 -15.974   0.000  0.00  0.00           C+0
CONECT    1    2    4                                                       
CONECT    2    1    6    7    3                                             
CONECT    3    2    5                                                       
CONECT    4    1    8                                                       
CONECT    5    3                                                            
CONECT    6    2   29                                                       
CONECT    7    2                                                            
CONECT    8    4    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   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                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27                                                            
CONECT   29    6   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   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   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49                                                            
MASTER        0    0    0    0    0    0    0    0   50    0   98    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₄H₈₄O₅

Average Mass

693.1510 Da

Monoisotopic Mass

692.63188 Da

IUPAC Name

(2R)-1-hydroxy-3-[(11Z)-icos-11-enoyloxy]propan-2-yl henicosanoate

Traditional Name

(2R)-1-hydroxy-3-[(11Z)-icos-11-enoyloxy]propan-2-yl henicosanoate

CAS Registry Number

Not Available

SMILES

[H][C@@](CO)(COC(=O)CCCCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCC

InChI Identifier

InChI=1S/C44H84O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-44(47)49-42(40-45)41-48-43(46)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h18,20,42,45H,3-17,19,21-41H2,1-2H3/b20-18-/t42-/m1/s1

InChI Key

JBZLTWGWTHFDEQ-PEBSJOBXSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Classification

Not classified

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	10.71	ALOGPS
logP	15.64	ChemAxon
logS	-7.7	ALOGPS
pKa (Strongest Acidic)	14.58	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	72.83 Å²	ChemAxon
Rotatable Bond Count	42	ChemAxon
Refractivity	210.22 m³·mol⁻¹	ChemAxon
Polarizability	93.78 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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for DG(20:1(11Z)/21:0/0:0)[iso2] (NP0341437)

MOL for NP0341437 (DG(20:1(11Z)/21:0/0:0)[iso2])

3D MOL for NP0341437 (DG(20:1(11Z)/21:0/0:0)[iso2])

3D SDF for NP0341437 (DG(20:1(11Z)/21:0/0:0)[iso2])

3D-SDF for NP0341437 (DG(20:1(11Z)/21:0/0:0)[iso2])

PDB for NP0341437 (DG(20:1(11Z)/21:0/0:0)[iso2])

3D PDB for NP0341437 (DG(20:1(11Z)/21:0/0:0)[iso2])

SMILES for NP0341437 (DG(20:1(11Z)/21:0/0:0)[iso2])

INCHI for NP0341437 (DG(20:1(11Z)/21:0/0:0)[iso2])

Structure for NP0341437 (DG(20:1(11Z)/21:0/0:0)[iso2])

3D Structure for NP0341437 (DG(20:1(11Z)/21:0/0:0)[iso2])