NP-MRD: Showing NP-Card for 2,3-O-Isopropylidenyl euscaphic acid (NP0137906)

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Record Information

Version

2.0

Created at

2022-05-31 16:38:38 UTC

Updated at

2022-05-31 16:38:38 UTC

NP-MRD ID

NP0137906

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2,3-O-Isopropylidenyl euscaphic acid

Description

2,3-O-Isopropylidenyl euscaphic acid belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review very few articles have been published on 2,3-O-Isopropylidenyl euscaphic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652305312218382D          

 44 49  0  0  1  0            999 V2000
    1.0141   -4.7168    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3954   -7.5897    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652305312218382D          

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    2.8859   -5.9951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7063   -5.9083    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2210   -5.2412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0414   -5.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5268   -5.8215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3472   -5.7347    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8618   -5.0676    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6822   -4.9808    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8816   -4.7818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7392   -4.1578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5027   -4.8940    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3231   -4.8073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8377   -4.1401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9880   -5.5612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6530   -6.3151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8326   -6.4018    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4975   -7.1557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6771   -7.2425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1917   -6.5754    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3638   -7.3823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3179   -7.0690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9829   -7.8229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1384   -6.9822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9100   -6.9226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1380   -7.7155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1688   -7.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4247   -6.2555    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2451   -6.1687    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3959   -6.1698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5680   -5.3629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3524   -5.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9040   -4.6095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1462   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  4  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  1  0  0  0
 10 12  1  0  0  0  0
  4 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  6  0  0  0
 19 22  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  6  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 17 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 10 30  1  0  0  0  0
 16 30  1  0  0  0  0
 30 31  1  6  0  0  0
 27 32  1  1  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
  6 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
  2 38  1  0  0  0  0
 38 39  1  1  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 41 44  1  0  0  0  0
  2 44  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0137906

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]12C[C@@]3(C)[C@@]([H])(CC[C@]4(C)[C@]3([H])CC=C3[C@]5([H])[C@](C)(O)[C@]([H])(C)CC[C@@]5(CC[C@@]43C)C(O)=O)C(C)(C)[C@]1([H])OC(C)(C)O2

> <INCHI_IDENTIFIER>
InChI=1S/C33H52O5/c1-19-12-15-33(26(34)35)17-16-30(7)20(24(33)32(19,9)36)10-11-23-29(6)18-21-25(38-28(4,5)37-21)27(2,3)22(29)13-14-31(23,30)8/h10,19,21-25,36H,11-18H2,1-9H3,(H,34,35)/t19-,21-,22+,23-,24-,25-,29+,30-,31-,32-,33+/m1/s1

> <INCHI_KEY>
UKGZFGGRLJUNFM-LIOKCZDNSA-N

> <FORMULA>
C33H52O5

> <MOLECULAR_WEIGHT>
528.774

> <EXACT_MASS>
528.381474774

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
90

> <JCHEM_AVERAGE_POLARIZABILITY>
62.199986505350694

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S,5S,8R,9R,10S,14R,15R,17R,21S,23R)-9-hydroxy-1,2,8,9,15,19,19,22,22-nonamethyl-18,20-dioxahexacyclo[12.11.0.0^{2,11}.0^{5,10}.0^{15,23}.0^{17,21}]pentacos-11-ene-5-carboxylic acid

> <JCHEM_LOGP>
5.972072923333334

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.485549839359994

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.643417377824078

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0362746208615112

> <JCHEM_POLAR_SURFACE_AREA>
75.99000000000001

> <JCHEM_REFRACTIVITY>
148.87159999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,5S,8R,9R,10S,14R,15R,17R,21S,23R)-9-hydroxy-1,2,8,9,15,19,19,22,22-nonamethyl-18,20-dioxahexacyclo[12.11.0.0^{2,11}.0^{5,10}.0^{15,23}.0^{17,21}]pentacos-11-ene-5-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 31-MAY-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   31-MAY-22         0                                  
HETATM    1  H   UNK     0       1.893  -8.805   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0       1.418 -10.270   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.950 -10.108   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.856 -11.353   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.481  -9.946   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.230 -12.760   0.000  0.00  0.00           C+0
HETATM    7  H   UNK     0       2.605 -14.167   0.000  0.00  0.00           H+0
HETATM    8  C   UNK     0       4.136 -14.005   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.668 -13.843   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.293 -12.436   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.199 -13.681   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.387 -11.191   0.000  0.00  0.00           C+0
HETATM   13  H   UNK     0       6.919 -11.029   0.000  0.00  0.00           H+0
HETATM   14  C   UNK     0       6.012  -9.784   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.544  -9.622   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.450 -10.867   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.981 -10.705   0.000  0.00  0.00           C+0
HETATM   18  H   UNK     0       9.075  -9.460   0.000  0.00  0.00           H+0
HETATM   19  C   UNK     0      10.607  -9.298   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.112  -8.926   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      10.713  -7.761   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      12.138  -9.136   0.000  0.00  0.00           C+0
HETATM   23  H   UNK     0      13.670  -8.974   0.000  0.00  0.00           H+0
HETATM   24  C   UNK     0      12.764  -7.728   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      13.044 -10.381   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      12.419 -11.788   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.887 -11.950   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.262 -13.357   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.731 -13.519   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.825 -12.274   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.146 -13.780   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      11.793 -13.195   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      11.168 -14.603   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      13.325 -13.033   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       1.699 -12.922   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.124 -14.402   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.315 -13.598   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.793 -11.677   0.000  0.00  0.00           C+0
HETATM   39  H   UNK     0       2.324 -11.515   0.000  0.00  0.00           H+0
HETATM   40  O   UNK     0      -0.739 -11.517   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -1.060 -10.011   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -2.524 -10.488   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -1.687  -8.604   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       0.273  -9.240   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   38   44                                             
CONECT    3    2    4                                                       
CONECT    4    3    5    6   12                                             
CONECT    5    4                                                            
CONECT    6    4    7    8   35                                             
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12   30                                             
CONECT   11   10                                                            
CONECT   12   10    4   13   14                                             
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   30                                                  
CONECT   17   16   18   19   27                                             
CONECT   18   17                                                            
CONECT   19   17   20   21   22                                             
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   19   23   24   25                                             
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   22   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   17   28   32                                             
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   10   16   31                                             
CONECT   31   30                                                            
CONECT   32   27   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35    6   36   37   38                                             
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38   35    2   39   40                                             
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   42   43   44                                             
CONECT   42   41                                                            
CONECT   43   41                                                            
CONECT   44   41    2                                                       
MASTER        0    0    0    0    0    0    0    0   44    0   98    0
END

View in JSmol

Synonyms

Value	Source
2,3-O-Isopropylidenyl euscaphate	Generator

Chemical Formula

C₃₃H₅₂O₅

Average Mass

528.7740 Da

Monoisotopic Mass

528.38147 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

220880-90-0

SMILES

[H][C@@]12C[C@@]3(C)[C@@]([H])(CC[C@]4(C)[C@]3([H])CC=C3[C@]5([H])[C@](C)(O)[C@]([H])(C)CC[C@@]5(CC[C@@]43C)C(O)=O)C(C)(C)[C@]1([H])OC(C)(C)O2

InChI Identifier

InChI=1S/C33H52O5/c1-19-12-15-33(26(34)35)17-16-30(7)20(24(33)32(19,9)36)10-11-23-29(6)18-21-25(38-28(4,5)37-21)27(2,3)22(29)13-14-31(23,30)8/h10,19,21-25,36H,11-18H2,1-9H3,(H,34,35)/t19-,21-,22+,23-,24-,25-,29+,30-,31-,32-,33+/m1/s1

InChI Key

UKGZFGGRLJUNFM-LIOKCZDNSA-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

Not Available

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
Ketal
Meta-dioxolane
Tertiary alcohol
Cyclic alcohol
Acetal
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Carboxylic acid
Monocarboxylic acid or derivatives
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Carbonyl group
Alcohol
Organic oxide
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic 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

28424523

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

12020560

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for 2,3-O-Isopropylidenyl euscaphic acid (NP0137906)

MOL for NP0137906 (2,3-O-Isopropylidenyl euscaphic acid)

3D MOL for NP0137906 (2,3-O-Isopropylidenyl euscaphic acid)

3D SDF for NP0137906 (2,3-O-Isopropylidenyl euscaphic acid)

3D-SDF for NP0137906 (2,3-O-Isopropylidenyl euscaphic acid)

PDB for NP0137906 (2,3-O-Isopropylidenyl euscaphic acid)

3D PDB for NP0137906 (2,3-O-Isopropylidenyl euscaphic acid)

SMILES for NP0137906 (2,3-O-Isopropylidenyl euscaphic acid)

INCHI for NP0137906 (2,3-O-Isopropylidenyl euscaphic acid)

Structure for NP0137906 (2,3-O-Isopropylidenyl euscaphic acid)

3D Structure for NP0137906 (2,3-O-Isopropylidenyl euscaphic acid)