NP-MRD: Showing NP-Card for (1r,4e,8e,12e,16r)-1-[(2r,5r)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,9,13,17-tetramethyloctadeca-4,8,12-triene-1,16,17-triol (NP0303415)

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Record Information

Version

2.0

Created at

2022-09-10 17:44:44 UTC

Updated at

2022-09-10 17:44:45 UTC

NP-MRD ID

NP0303415

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,4e,8e,12e,16r)-1-[(2r,5r)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,9,13,17-tetramethyloctadeca-4,8,12-triene-1,16,17-triol

Description

(1R,4E,8E,12E,16R)-1-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,9,13,17-tetramethyloctadeca-4,8,12-triene-1,16,17-triol belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. (1r,4e,8e,12e,16r)-1-[(2r,5r)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,9,13,17-tetramethyloctadeca-4,8,12-triene-1,16,17-triol is found in Ekebergia capensis. Based on a literature review very few articles have been published on (1R,4E,8E,12E,16R)-1-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,9,13,17-tetramethyloctadeca-4,8,12-triene-1,16,17-triol.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102219442D          

 35 35  0  0  1  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652309102219442D          

 35 35  0  0  1  0            999 V2000
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   -0.9971   -0.3378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0532    8.1029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6053    8.7160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3503    9.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9024   10.1137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7093    9.9422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6474   10.8983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8404   11.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5855   11.8544    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1375   12.4675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7785   12.0260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0284   12.1975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9501   12.8329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6070   11.2190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 13 11  1  1  0  0  0
 13 14  1  6  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  6  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 17 22  1  0  0  0  0
 13 22  1  0  0  0  0
  2 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  6  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0303415

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C(CC\C=C(/C)CC[C@@H](O)C(C)(C)O)=C/CC\C=C(/C)CC[C@@H](O)[C@@]1(C)CC[C@@H](O1)C(C)(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C30H54O5/c1-22(14-11-15-24(3)16-18-25(31)28(4,5)33)12-9-10-13-23(2)17-19-26(32)30(8)21-20-27(35-30)29(6,7)34/h12-13,15,25-27,31-34H,9-11,14,16-21H2,1-8H3/b22-12+,23-13+,24-15+/t25-,26-,27-,30-/m1/s1

> <INCHI_KEY>
TWLPOABITNDBEQ-YOXFBTQOSA-N

> <FORMULA>
C30H54O5

> <MOLECULAR_WEIGHT>
494.757

> <EXACT_MASS>
494.397124839

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
89

> <JCHEM_AVERAGE_POLARIZABILITY>
60.718320746335394

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,4E,8E,12E,16R)-1-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,9,13,17-tetramethyloctadeca-4,8,12-triene-1,16,17-triol

> <JCHEM_LOGP>
5.240352422999999

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.036192040950034

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.533180479342022

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0892666139021854

> <JCHEM_POLAR_SURFACE_AREA>
90.15

> <JCHEM_REFRACTIVITY>
148.07350000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,4E,8E,12E,16R)-1-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,9,13,17-tetramethyloctadeca-4,8,12-triene-1,16,17-triol

> <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       5.815  13.341   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.309  13.661   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.278  12.516   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.754  11.052   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.724   9.907   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.199   8.443   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.169   7.298   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.663   7.618   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.645   5.834   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.614   4.689   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.090   3.224   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       3.597   2.904   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.029   3.224   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.615  -1.536   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.521  -2.782   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.631  -2.441   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -1.861  -0.631   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -0.186   1.175   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       3.833  15.125   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.863  16.270   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.387  17.734   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.418  18.879   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.924  18.559   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.942  20.343   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.435  20.664   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.960  22.128   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       3.990  23.273   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       1.453  22.448   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.053  22.769   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.773  23.955   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       1.133  20.942   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   23                                                  
CONECT    3    2    4                                                       
CONECT    4    3    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   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   15   22                                             
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   22                                                  
CONECT   18   17   19   20   21                                             
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   18                                                            
CONECT   22   17   13                                                       
CONECT   23    2   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   34   35                                             
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   32                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   70    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₅₄O₅

Average Mass

494.7570 Da

Monoisotopic Mass

494.39712 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

C\C(CC\C=C(/C)CC[C@@H](O)C(C)(C)O)=C/CC\C=C(/C)CC[C@@H](O)[C@@]1(C)CC[C@@H](O1)C(C)(C)O

InChI Identifier

InChI=1S/C30H54O5/c1-22(14-11-15-24(3)16-18-25(31)28(4,5)33)12-9-10-13-23(2)17-19-26(32)30(8)21-20-27(35-30)29(6,7)34/h12-13,15,25-27,31-34H,9-11,14,16-21H2,1-8H3/b22-12+,23-13+,24-15+/t25-,26-,27-,30-/m1/s1

InChI Key

TWLPOABITNDBEQ-YOXFBTQOSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Ekebergia capensis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Long chain fatty alcohol
Fatty alcohol
Fatty acyl
Tetrahydrofuran
Tertiary alcohol
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Polyol
Ether
Dialkyl ether
Organic oxygen compound
Hydrocarbon derivative
Organooxygen 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

162912335

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1r,4e,8e,12e,16r)-1-[(2r,5r)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,9,13,17-tetramethyloctadeca-4,8,12-triene-1,16,17-triol (NP0303415)

MOL for NP0303415 ((1r,4e,8e,12e,16r)-1-[(2r,5r)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,9,13,17-tetramethyloctadeca-4,8,12-triene-1,16,17-triol)

3D MOL for NP0303415 ((1r,4e,8e,12e,16r)-1-[(2r,5r)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,9,13,17-tetramethyloctadeca-4,8,12-triene-1,16,17-triol)

3D SDF for NP0303415 ((1r,4e,8e,12e,16r)-1-[(2r,5r)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,9,13,17-tetramethyloctadeca-4,8,12-triene-1,16,17-triol)

3D-SDF for NP0303415 ((1r,4e,8e,12e,16r)-1-[(2r,5r)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,9,13,17-tetramethyloctadeca-4,8,12-triene-1,16,17-triol)

PDB for NP0303415 ((1r,4e,8e,12e,16r)-1-[(2r,5r)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,9,13,17-tetramethyloctadeca-4,8,12-triene-1,16,17-triol)

3D PDB for NP0303415 ((1r,4e,8e,12e,16r)-1-[(2r,5r)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,9,13,17-tetramethyloctadeca-4,8,12-triene-1,16,17-triol)

SMILES for NP0303415 ((1r,4e,8e,12e,16r)-1-[(2r,5r)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,9,13,17-tetramethyloctadeca-4,8,12-triene-1,16,17-triol)

INCHI for NP0303415 ((1r,4e,8e,12e,16r)-1-[(2r,5r)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,9,13,17-tetramethyloctadeca-4,8,12-triene-1,16,17-triol)

Structure for NP0303415 ((1r,4e,8e,12e,16r)-1-[(2r,5r)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,9,13,17-tetramethyloctadeca-4,8,12-triene-1,16,17-triol)

3D Structure for NP0303415 ((1r,4e,8e,12e,16r)-1-[(2r,5r)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,9,13,17-tetramethyloctadeca-4,8,12-triene-1,16,17-triol)