NP-MRD: Showing NP-Card for Glycerol 2-(9Z,12Z-octadecadienoate) 1-hexadecanoate 3-O-[alpha-D-galactopyranosyl-(1->6)-beta-D-galactopyranoside] (NP0335706)

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Record Information

Version

2.0

Created at

2024-09-11 02:50:56 UTC

Updated at

2024-09-11 02:50:56 UTC

NP-MRD ID

NP0335706

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Glycerol 2-(9Z,12Z-octadecadienoate) 1-hexadecanoate 3-O-[alpha-D-galactopyranosyl-(1->6)-beta-D-galactopyranoside]

Description

Based on a literature review very few articles have been published on Glycerol 2-(9Z,12Z-octadecadienoate) 1-hexadecanoate 3-O-[alpha-D-galactopyranosyl-(1->6)-beta-D-galactopyranoside].

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05262305232D          

 64 65  0  0  0  0            999 V2000
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8605    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1460    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4315    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1447    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
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  7  5  1  0  0  0  0
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 12 10  1  0  0  0  0
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 18 17  2  0  0  0  0
 19 16  1  0  0  0  0
 20 18  1  0  0  0  0
 21 19  1  0  0  0  0
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 63 49  1  0  0  0  0
 64 39  1  0  0  0  0
 64 48  1  0  0  0  0
M  END


  Mrv2104 05262305232D          

 64 65  0  0  0  0            999 V2000
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8605    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1460    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0335706

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCC(=O)OCC(COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)OC(=O)CCCCCCC\C=C\C\C=C\CCCCC

> <INCHI_IDENTIFIER>
InChI=1/C49H88O15/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-41(52)62-37(34-59-40(51)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2)35-60-48-47(58)45(56)43(54)39(64-48)36-61-49-46(57)44(55)42(53)38(33-50)63-49/h11,13,17-18,37-39,42-50,53-58H,3-10,12,14-16,19-36H2,1-2H3/b13-11+,18-17+

> <INCHI_KEY>
QZXMUPATKGLZAP-XZBBILGWNA-N

> <FORMULA>
C49H88O15

> <MOLECULAR_WEIGHT>
917.228

> <EXACT_MASS>
916.612322134

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
152

> <JCHEM_AVERAGE_POLARIZABILITY>
107.80511816612878

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(hexadecanoyloxy)-3-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}propan-2-yl (9E,12E)-octadeca-9,12-dienoate

> <JCHEM_LOGP>
8.626716507333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.432924895860126

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.910700359940156

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083422322401

> <JCHEM_POLAR_SURFACE_AREA>
231.1299999999999

> <JCHEM_REFRACTIVITY>
243.96070000000012

> <JCHEM_ROTATABLE_BOND_COUNT>
40

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
1-(hexadecanoyloxy)-3-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}propan-2-yl (9E,12E)-octadeca-9,12-dienoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -24.006   6.160   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -22.673   6.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -21.339   6.160   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -20.005   6.930   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      13.337   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -18.672   6.160   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.337   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -17.338   6.930   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      14.671   2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -16.004   6.160   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      14.671   3.850   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -14.671   6.930   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.337   4.620   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.337   6.160   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -13.337   6.160   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.003   6.930   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -12.003   6.930   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.669   6.160   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -10.669   6.160   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.336   6.930   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -9.336   6.930   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -8.002   6.160   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -6.668   6.930   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -5.335   6.160   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -4.001   6.930   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      -6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      -4.001   8.470   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      -6.668  -5.390   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      -4.001  -6.930   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      -1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      -2.667   6.160   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0       1.334   6.930   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      -4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5    9                                                       
CONECT    8    6   10                                                       
CONECT    9    7   11                                                       
CONECT   10    8   12                                                       
CONECT   11    9   13                                                       
CONECT   12   10   14                                                       
CONECT   13   11   15                                                       
CONECT   14   12   16                                                       
CONECT   15   13   17                                                       
CONECT   16   14   19                                                       
CONECT   17   15   18                                                       
CONECT   18   17   20                                                       
CONECT   19   16   21                                                       
CONECT   20   18   22                                                       
CONECT   21   19   23                                                       
CONECT   22   20   24                                                       
CONECT   23   21   25                                                       
CONECT   24   22   26                                                       
CONECT   25   23   27                                                       
CONECT   26   24   28                                                       
CONECT   27   25   29                                                       
CONECT   28   26   30                                                       
CONECT   29   27   31                                                       
CONECT   30   28   32                                                       
CONECT   31   29   40                                                       
CONECT   32   30   41                                                       
CONECT   33   38   50                                                       
CONECT   34   37   59                                                       
CONECT   35   37   60                                                       
CONECT   36   39   61                                                       
CONECT   37   34   35   62                                                  
CONECT   38   33   42   63                                                  
CONECT   39   36   43   64                                                  
CONECT   40   31   51   59                                                  
CONECT   41   32   52   62                                                  
CONECT   42   38   44   53                                                  
CONECT   43   39   45   54                                                  
CONECT   44   42   46   55                                                  
CONECT   45   43   47   56                                                  
CONECT   46   44   49   57                                                  
CONECT   47   45   48   58                                                  
CONECT   48   47   60   64                                                  
CONECT   49   46   61   63                                                  
CONECT   50   33                                                            
CONECT   51   40                                                            
CONECT   52   41                                                            
CONECT   53   42                                                            
CONECT   54   43                                                            
CONECT   55   44                                                            
CONECT   56   45                                                            
CONECT   57   46                                                            
CONECT   58   47                                                            
CONECT   59   34   40                                                       
CONECT   60   35   48                                                       
CONECT   61   36   49                                                       
CONECT   62   37   41                                                       
CONECT   63   38   49                                                       
CONECT   64   39   48                                                       
MASTER        0    0    0    0    0    0    0    0   64    0  130    0
END

View in JSmol

Synonyms

Value	Source
Glycerol 2-(9Z,12Z-octadecadienoate) 1-hexadecanoate 3-O-[a-D-galactopyranosyl-(1->6)-b-D-galactopyranoside]	Generator
Glycerol 2-(9Z,12Z-octadecadienoate) 1-hexadecanoate 3-O-[α-D-galactopyranosyl-(1->6)-β-D-galactopyranoside]	Generator
Glycerol 2-(9Z,12Z-octadecadienoic acid) 1-hexadecanoic acid 3-O-[a-D-galactopyranosyl-(1->6)-b-D-galactopyranoside]	Generator
Glycerol 2-(9Z,12Z-octadecadienoic acid) 1-hexadecanoic acid 3-O-[alpha-D-galactopyranosyl-(1->6)-beta-D-galactopyranoside]	Generator
Glycerol 2-(9Z,12Z-octadecadienoic acid) 1-hexadecanoic acid 3-O-[α-D-galactopyranosyl-(1->6)-β-D-galactopyranoside]	Generator

Chemical Formula

C₄₉H₈₈O₁₅

Average Mass

917.2280 Da

Monoisotopic Mass

916.61232 Da

IUPAC Name

1-(hexadecanoyloxy)-3-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}propan-2-yl (9E,12E)-octadeca-9,12-dienoate

Traditional Name

1-(hexadecanoyloxy)-3-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}propan-2-yl (9E,12E)-octadeca-9,12-dienoate

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCC(=O)OCC(COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)OC(=O)CCCCCCC\C=C\C\C=C\CCCCC

InChI Identifier

InChI=1/C49H88O15/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-41(52)62-37(34-59-40(51)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2)35-60-48-47(58)45(56)43(54)39(64-48)36-61-49-46(57)44(55)42(53)38(33-50)63-49/h11,13,17-18,37-39,42-50,53-58H,3-10,12,14-16,19-36H2,1-2H3/b13-11+,18-17+

InChI Key

QZXMUPATKGLZAP-XZBBILGWNA-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	8.63	ChemAxon
pKa (Strongest Acidic)	11.91	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	231.13 Å²	ChemAxon
Rotatable Bond Count	40	ChemAxon
Refractivity	243.96 m³·mol⁻¹	ChemAxon
Polarizability	107.81 Å³	ChemAxon
Number of Rings	2	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 Glycerol 2-(9Z,12Z-octadecadienoate) 1-hexadecanoate 3-O-[alpha-D-galactopyranosyl-(1->6)-beta-D-galactopyranoside] (NP0335706)

MOL for NP0335706 (Glycerol 2-(9Z,12Z-octadecadienoate) 1-hexadecanoate 3-O-[alpha-D-galactopyranosyl-(1->6)-beta-D-galactopyranoside])

3D MOL for NP0335706 (Glycerol 2-(9Z,12Z-octadecadienoate) 1-hexadecanoate 3-O-[alpha-D-galactopyranosyl-(1->6)-beta-D-galactopyranoside])

3D SDF for NP0335706 (Glycerol 2-(9Z,12Z-octadecadienoate) 1-hexadecanoate 3-O-[alpha-D-galactopyranosyl-(1->6)-beta-D-galactopyranoside])

3D-SDF for NP0335706 (Glycerol 2-(9Z,12Z-octadecadienoate) 1-hexadecanoate 3-O-[alpha-D-galactopyranosyl-(1->6)-beta-D-galactopyranoside])

PDB for NP0335706 (Glycerol 2-(9Z,12Z-octadecadienoate) 1-hexadecanoate 3-O-[alpha-D-galactopyranosyl-(1->6)-beta-D-galactopyranoside])

3D PDB for NP0335706 (Glycerol 2-(9Z,12Z-octadecadienoate) 1-hexadecanoate 3-O-[alpha-D-galactopyranosyl-(1->6)-beta-D-galactopyranoside])

SMILES for NP0335706 (Glycerol 2-(9Z,12Z-octadecadienoate) 1-hexadecanoate 3-O-[alpha-D-galactopyranosyl-(1->6)-beta-D-galactopyranoside])

INCHI for NP0335706 (Glycerol 2-(9Z,12Z-octadecadienoate) 1-hexadecanoate 3-O-[alpha-D-galactopyranosyl-(1->6)-beta-D-galactopyranoside])

Structure for NP0335706 (Glycerol 2-(9Z,12Z-octadecadienoate) 1-hexadecanoate 3-O-[alpha-D-galactopyranosyl-(1->6)-beta-D-galactopyranoside])

3D Structure for NP0335706 (Glycerol 2-(9Z,12Z-octadecadienoate) 1-hexadecanoate 3-O-[alpha-D-galactopyranosyl-(1->6)-beta-D-galactopyranoside])