NP-MRD: Showing NP-Card for (2r,3r,4s,5s,6r)-2-[(2s)-2-{[(3r,7r,11r)-3,7,11,15-tetramethylhexadecyl]oxy}-3-{[(3s,7s,11s)-3,7,11,15-tetramethylhexadecyl]oxy}propoxy]-6-({[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol (NP0284752)

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Record Information

Version

2.0

Created at

2022-09-09 12:36:52 UTC

Updated at

2022-09-09 12:36:52 UTC

NP-MRD ID

NP0284752

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2r,3r,4s,5s,6r)-2-[(2s)-2-{[(3r,7r,11r)-3,7,11,15-tetramethylhexadecyl]oxy}-3-{[(3s,7s,11s)-3,7,11,15-tetramethylhexadecyl]oxy}propoxy]-6-({[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol

Description

(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-{[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2S)-2-{[(3R,7R,11R)-3,7,11,15-tetramethylhexadecyl]oxy}-3-{[(3S,7S,11S)-3,7,11,15-tetramethylhexadecyl]oxy}propoxy]oxan-2-yl]methoxy}oxane-3,4,5-triol belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. Based on a literature review very few articles have been published on (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-{[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2S)-2-{[(3R,7R,11R)-3,7,11,15-tetramethylhexadecyl]oxy}-3-{[(3S,7S,11S)-3,7,11,15-tetramethylhexadecyl]oxy}propoxy]oxan-2-yl]methoxy}oxane-3,4,5-triol.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309092214362D          

 68 69  0  0  1  0            999 V2000
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M  END


  Mrv1652309092214362D          

 68 69  0  0  1  0            999 V2000
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 46 47  1  1  0  0  0
 23 48  1  6  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  1  0  0  0
 51 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  1  0  0  0
 56 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  1  0  0  0
 61 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
 66 68  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0284752

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCOC[C@@H](CO[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)OCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C55H108O13/c1-37(2)17-11-19-39(5)21-13-23-41(7)25-15-27-43(9)29-31-63-34-45(64-32-30-44(10)28-16-26-42(8)24-14-22-40(6)20-12-18-38(3)4)35-65-54-53(62)51(60)49(58)47(68-54)36-66-55-52(61)50(59)48(57)46(33-56)67-55/h37-62H,11-36H2,1-10H3/t39-,40+,41-,42+,43-,44+,45-,46+,47+,48+,49+,50-,51-,52+,53+,54+,55+/m0/s1

> <INCHI_KEY>
TZHFRJPKCYUARY-YTHGGXRKSA-N

> <FORMULA>
C55H108O13

> <MOLECULAR_WEIGHT>
977.456

> <EXACT_MASS>
976.778993538

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
176

> <JCHEM_AVERAGE_POLARIZABILITY>
121.15177523354926

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4S,5S,6R)-2-[(2S)-2-{[(3R,7R,11R)-3,7,11,15-tetramethylhexadecyl]oxy}-3-{[(3S,7S,11S)-3,7,11,15-tetramethylhexadecyl]oxy}propoxy]-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol

> <JCHEM_LOGP>
11.51916645333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.432925063806518

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.910700546951697

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083422322401

> <JCHEM_POLAR_SURFACE_AREA>
196.98999999999998

> <JCHEM_REFRACTIVITY>
269.4051

> <JCHEM_ROTATABLE_BOND_COUNT>
40

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4S,5S,6R)-2-[(2S)-2-{[(3R,7R,11R)-3,7,11,15-tetramethylhexadecyl]oxy}-3-{[(3S,7S,11S)-3,7,11,15-tetramethylhexadecyl]oxy}propoxy]-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0       6.668 -28.490   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.002 -27.720   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.002 -26.180   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.336 -28.490   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.669 -27.720   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.003 -28.490   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.337 -27.720   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.337 -26.180   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      14.670 -28.490   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      16.004 -27.720   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      17.338 -28.490   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      18.672 -27.720   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      18.672 -26.180   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      20.005 -28.490   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      21.339 -27.720   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      22.673 -28.490   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      24.006 -27.720   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      24.006 -26.180   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      25.340 -28.490   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      26.674 -27.720   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      28.007 -28.490   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      29.341 -27.720   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      30.675 -28.490   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      30.675 -30.030   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      32.008 -30.800   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      32.008 -32.340   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      33.342 -33.110   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      33.342 -34.650   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      34.676 -35.420   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      36.009 -34.650   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      37.343 -35.420   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      38.677 -34.650   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      40.010 -35.420   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      41.344 -34.650   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      42.678 -35.420   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      40.010 -36.960   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      41.344 -37.730   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      38.677 -37.730   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      38.677 -39.270   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      37.343 -36.960   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      36.009 -37.730   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      32.008 -35.420   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      32.008 -36.960   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      30.675 -34.650   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      29.341 -35.420   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      30.675 -33.110   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      29.341 -32.340   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      32.008 -27.720   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      33.342 -28.490   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      34.676 -27.720   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      36.009 -28.490   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      36.009 -30.030   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      37.343 -27.720   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      38.677 -28.490   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      40.010 -27.720   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      41.344 -28.490   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      41.344 -30.030   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      42.678 -27.720   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      44.011 -28.490   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      45.345 -27.720   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      46.679 -28.490   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      46.679 -30.030   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      48.012 -27.720   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      49.346 -28.490   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      50.680 -27.720   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      52.013 -28.490   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      53.347 -27.720   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      52.013 -30.030   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   48                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   46                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   42                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   40                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   36                                                  
CONECT   34   33   35                                                       
CONECT   35   34                                                            
CONECT   36   33   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   31   41                                                  
CONECT   41   40                                                            
CONECT   42   28   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   26   47                                                  
CONECT   47   46                                                            
CONECT   48   23   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60   62   63                                                  
CONECT   62   61                                                            
CONECT   63   61   64                                                       
CONECT   64   63   65                                                       
CONECT   65   64   66                                                       
CONECT   66   65   67   68                                                  
CONECT   67   66                                                            
CONECT   68   66                                                            
MASTER        0    0    0    0    0    0    0    0   68    0  138    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₅₅H₁₀₈O₁₃

Average Mass

977.4560 Da

Monoisotopic Mass

976.77899 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC(C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCOC[C@@H](CO[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)OCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C

InChI Identifier

InChI=1S/C55H108O13/c1-37(2)17-11-19-39(5)21-13-23-41(7)25-15-27-43(9)29-31-63-34-45(64-32-30-44(10)28-16-26-42(8)24-14-22-40(6)20-12-18-38(3)4)35-65-54-53(62)51(60)49(58)47(68-54)36-66-55-52(61)50(59)48(57)46(33-56)67-55/h37-62H,11-36H2,1-10H3/t39-,40+,41-,42+,43-,44+,45-,46+,47+,48+,49+,50-,51-,52+,53+,54+,55+/m0/s1

InChI Key

TZHFRJPKCYUARY-YTHGGXRKSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Diterpenoids

Alternative Parents

Substituents

Diterpenoid
Glycosyldialkylglycerol
Glycosyldiradylglycerol
Glycosylglycerol
Disaccharide
Glycosyl compound
O-glycosyl compound
Glycerolipid
Glycerol ether
Oxane
Secondary alcohol
Polyol
Acetal
Organoheterocyclic compound
Oxacycle
Ether
Dialkyl ether
Primary alcohol
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
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

162889541

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2r,3r,4s,5s,6r)-2-[(2s)-2-{[(3r,7r,11r)-3,7,11,15-tetramethylhexadecyl]oxy}-3-{[(3s,7s,11s)-3,7,11,15-tetramethylhexadecyl]oxy}propoxy]-6-({[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol (NP0284752)

MOL for NP0284752 ((2r,3r,4s,5s,6r)-2-[(2s)-2-{[(3r,7r,11r)-3,7,11,15-tetramethylhexadecyl]oxy}-3-{[(3s,7s,11s)-3,7,11,15-tetramethylhexadecyl]oxy}propoxy]-6-({[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol)

3D MOL for NP0284752 ((2r,3r,4s,5s,6r)-2-[(2s)-2-{[(3r,7r,11r)-3,7,11,15-tetramethylhexadecyl]oxy}-3-{[(3s,7s,11s)-3,7,11,15-tetramethylhexadecyl]oxy}propoxy]-6-({[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol)

3D SDF for NP0284752 ((2r,3r,4s,5s,6r)-2-[(2s)-2-{[(3r,7r,11r)-3,7,11,15-tetramethylhexadecyl]oxy}-3-{[(3s,7s,11s)-3,7,11,15-tetramethylhexadecyl]oxy}propoxy]-6-({[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol)

3D-SDF for NP0284752 ((2r,3r,4s,5s,6r)-2-[(2s)-2-{[(3r,7r,11r)-3,7,11,15-tetramethylhexadecyl]oxy}-3-{[(3s,7s,11s)-3,7,11,15-tetramethylhexadecyl]oxy}propoxy]-6-({[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol)

PDB for NP0284752 ((2r,3r,4s,5s,6r)-2-[(2s)-2-{[(3r,7r,11r)-3,7,11,15-tetramethylhexadecyl]oxy}-3-{[(3s,7s,11s)-3,7,11,15-tetramethylhexadecyl]oxy}propoxy]-6-({[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol)

3D PDB for NP0284752 ((2r,3r,4s,5s,6r)-2-[(2s)-2-{[(3r,7r,11r)-3,7,11,15-tetramethylhexadecyl]oxy}-3-{[(3s,7s,11s)-3,7,11,15-tetramethylhexadecyl]oxy}propoxy]-6-({[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol)

SMILES for NP0284752 ((2r,3r,4s,5s,6r)-2-[(2s)-2-{[(3r,7r,11r)-3,7,11,15-tetramethylhexadecyl]oxy}-3-{[(3s,7s,11s)-3,7,11,15-tetramethylhexadecyl]oxy}propoxy]-6-({[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol)

INCHI for NP0284752 ((2r,3r,4s,5s,6r)-2-[(2s)-2-{[(3r,7r,11r)-3,7,11,15-tetramethylhexadecyl]oxy}-3-{[(3s,7s,11s)-3,7,11,15-tetramethylhexadecyl]oxy}propoxy]-6-({[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol)

Structure for NP0284752 ((2r,3r,4s,5s,6r)-2-[(2s)-2-{[(3r,7r,11r)-3,7,11,15-tetramethylhexadecyl]oxy}-3-{[(3s,7s,11s)-3,7,11,15-tetramethylhexadecyl]oxy}propoxy]-6-({[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol)

3D Structure for NP0284752 ((2r,3r,4s,5s,6r)-2-[(2s)-2-{[(3r,7r,11r)-3,7,11,15-tetramethylhexadecyl]oxy}-3-{[(3s,7s,11s)-3,7,11,15-tetramethylhexadecyl]oxy}propoxy]-6-({[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol)