NP-MRD: Showing NP-Card for 1-(icos-11-enoyloxy)-3-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}propan-2-yl icos-11-enoate (NP0298699)

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Record Information

Version

2.0

Created at

2022-09-10 10:07:15 UTC

Updated at

2022-09-10 10:07:15 UTC

NP-MRD ID

NP0298699

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1-(icos-11-enoyloxy)-3-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}propan-2-yl icos-11-enoate

Description

1-(Icos-11-enoyloxy)-3-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}propan-2-yl icos-11-enoate belongs to the class of organic compounds known as glycosyldiacylglycerols. These are diacylglycerols that carry a saccharide moiety linked to the glycerol. 1-(icos-11-enoyloxy)-3-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}propan-2-yl icos-11-enoate is found in Ipomoea batatas. Based on a literature review very few articles have been published on 1-(icos-11-enoyloxy)-3-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}propan-2-yl icos-11-enoate.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309102212072D          

 70 71  0  0  0  0            999 V2000
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M  END


  Mrv1652309102212072D          

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 50 51  2  0  0  0  0
 50 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 61 60  1  4  0  0  0
 61 62  2  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 64 65  1  0  0  0  0
 65 66  1  0  0  0  0
 66 67  1  0  0  0  0
 67 68  1  0  0  0  0
 68 69  1  0  0  0  0
 69 70  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0298699

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCC=CCCCCCCCCCC(=O)OCC(COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)OC(=O)CCCCCCCCCC=CCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C55H100O15/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-46(57)65-40-43(68-47(58)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)41-66-54-53(64)51(62)49(60)45(70-54)42-67-55-52(63)50(61)48(59)44(39-56)69-55/h17-20,43-45,48-56,59-64H,3-16,21-42H2,1-2H3

> <INCHI_KEY>
PNWCNBUNECUFCY-UHFFFAOYSA-N

> <FORMULA>
C55H100O15

> <MOLECULAR_WEIGHT>
1001.39

> <EXACT_MASS>
1000.70622252

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
170

> <JCHEM_AVERAGE_POLARIZABILITY>
122.11741273248197

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(icos-11-enoyloxy)-3-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}propan-2-yl icos-11-enoate

> <JCHEM_LOGP>
11.294128497333334

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.432924895860126

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.910700359940154

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083422322401

> <JCHEM_POLAR_SURFACE_AREA>
231.12999999999997

> <JCHEM_REFRACTIVITY>
271.5667

> <JCHEM_ROTATABLE_BOND_COUNT>
46

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
1-(icos-11-enoyloxy)-3-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}propan-2-yl icos-11-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  C   UNK     0     -24.006   3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -22.673   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -21.339   3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -20.005   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -18.672   3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -17.338   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -16.004   3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -14.670   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -13.337   3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -12.003   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -10.669   3.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -9.336   2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -8.002   3.080   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.335   3.080   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.667   3.080   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000   3.080   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       1.334   0.770   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       2.667   3.080   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.335   3.080   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       4.001   5.390   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       2.667   7.700   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.334  10.010   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       0.000   9.240   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -1.334  10.010   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -2.667   9.240   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -4.001  10.010   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -5.335   9.240   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -6.668  10.010   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -4.001  11.550   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -5.335  12.320   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -2.667  12.320   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -2.667  13.860   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -1.334  11.550   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -0.000  12.320   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       4.001  10.010   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       4.001  11.550   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       5.335   9.240   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       6.668  10.010   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       5.335   7.700   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       6.668   6.930   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       6.668   2.310   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       8.002   3.080   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       8.002   4.620   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      10.669   3.080   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      12.003   2.310   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      13.337   3.080   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      14.670   2.310   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      16.004   3.080   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      17.338   2.310   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      18.672   3.080   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      20.005   2.310   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      21.339   3.080   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      22.673   2.310   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      24.006   3.080   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      24.006   4.620   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      25.340   5.390   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      25.340   6.930   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      26.674   7.700   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      26.674   9.240   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      28.007  10.010   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      28.007  11.550   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                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   49                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   47                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   43                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   41                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   37                                                  
CONECT   35   34   36                                                       
CONECT   36   35                                                            
CONECT   37   34   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   32   42                                                  
CONECT   42   41                                                            
CONECT   43   29   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   27   48                                                  
CONECT   48   47                                                            
CONECT   49   24   50                                                       
CONECT   50   49   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   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   64                                                       
CONECT   64   63   65                                                       
CONECT   65   64   66                                                       
CONECT   66   65   67                                                       
CONECT   67   66   68                                                       
CONECT   68   67   69                                                       
CONECT   69   68   70                                                       
CONECT   70   69                                                            
MASTER        0    0    0    0    0    0    0    0   70    0  142    0
END

View in JSmol

Synonyms

Value	Source
1-(Icos-11-enoyloxy)-3-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}propan-2-yl icos-11-enoic acid	Generator

Chemical Formula

C₅₅H₁₀₀O₁₅

Average Mass

1001.3900 Da

Monoisotopic Mass

1000.70622 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CCCCCCCCC=CCCCCCCCCCC(=O)OCC(COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)OC(=O)CCCCCCCCCC=CCCCCCCCC

InChI Identifier

InChI=1S/C55H100O15/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-46(57)65-40-43(68-47(58)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)41-66-54-53(64)51(62)49(60)45(70-54)42-67-55-52(63)50(61)48(59)44(39-56)69-55/h17-20,43-45,48-56,59-64H,3-16,21-42H2,1-2H3

InChI Key

PNWCNBUNECUFCY-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Ipomoea batatas	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as glycosyldiacylglycerols. These are diacylglycerols that carry a saccharide moiety linked to the glycerol.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerolipids

Sub Class

Glycosylglycerols

Direct Parent

Glycosyldiacylglycerols

Alternative Parents

Substituents

Glycosyldiacylglycerol
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
Disaccharide
Glycosyl compound
O-glycosyl compound
Fatty acid ester
Fatty acyl
Oxane
Dicarboxylic acid or derivatives
Secondary alcohol
Carboxylic acid ester
Oxacycle
Polyol
Organoheterocyclic compound
Carboxylic acid derivative
Acetal
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
Alcohol
Carbonyl group
Organooxygen compound
Primary alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

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

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

132997977

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 1-(icos-11-enoyloxy)-3-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}propan-2-yl icos-11-enoate (NP0298699)

MOL for NP0298699 (1-(icos-11-enoyloxy)-3-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}propan-2-yl icos-11-enoate)

3D MOL for NP0298699 (1-(icos-11-enoyloxy)-3-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}propan-2-yl icos-11-enoate)

3D SDF for NP0298699 (1-(icos-11-enoyloxy)-3-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}propan-2-yl icos-11-enoate)

3D-SDF for NP0298699 (1-(icos-11-enoyloxy)-3-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}propan-2-yl icos-11-enoate)

PDB for NP0298699 (1-(icos-11-enoyloxy)-3-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}propan-2-yl icos-11-enoate)

3D PDB for NP0298699 (1-(icos-11-enoyloxy)-3-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}propan-2-yl icos-11-enoate)

SMILES for NP0298699 (1-(icos-11-enoyloxy)-3-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}propan-2-yl icos-11-enoate)

INCHI for NP0298699 (1-(icos-11-enoyloxy)-3-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}propan-2-yl icos-11-enoate)

Structure for NP0298699 (1-(icos-11-enoyloxy)-3-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}propan-2-yl icos-11-enoate)

3D Structure for NP0298699 (1-(icos-11-enoyloxy)-3-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}propan-2-yl icos-11-enoate)