NP-MRD: Showing NP-Card for (1r,2r,3s,7r,8r,9s,13r)-13-[(3-hydroxy-3-methylbutanoyl)oxy]-3,8-dimethyl-12-methylidene-4,11-dioxo-10-oxatricyclo[7.3.1.0³,⁷]tridec-5-en-2-yl (2z)-2-methylbut-2-enoate (NP0235658)

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Record Information

Version

2.0

Created at

2022-09-06 18:21:49 UTC

Updated at

2022-09-06 18:21:50 UTC

NP-MRD ID

NP0235658

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,2r,3s,7r,8r,9s,13r)-13-[(3-hydroxy-3-methylbutanoyl)oxy]-3,8-dimethyl-12-methylidene-4,11-dioxo-10-oxatricyclo[7.3.1.0³,⁷]tridec-5-en-2-yl (2z)-2-methylbut-2-enoate

Description

(1R,2R,3S,7R,8R,9S,13R)-13-[(3-hydroxy-3-methylbutanoyl)oxy]-3,8-dimethyl-12-methylidene-4,11-dioxo-10-oxatricyclo[7.3.1.0³,⁷]Tridec-5-en-2-yl (2Z)-2-methylbut-2-enoate belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups. Based on a literature review very few articles have been published on (1R,2R,3S,7R,8R,9S,13R)-13-[(3-hydroxy-3-methylbutanoyl)oxy]-3,8-dimethyl-12-methylidene-4,11-dioxo-10-oxatricyclo[7.3.1.0³,⁷]Tridec-5-en-2-yl (2Z)-2-methylbut-2-enoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062220212D          

 33 35  0  0  1  0            999 V2000
    0.1548    1.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5344    0.6523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5219   -0.1532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5277   -0.8982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3170   -1.9791    0.0000 C   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


  Mrv1652309062220212D          

 33 35  0  0  1  0            999 V2000
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M  END
> <DATABASE_ID>
NP0235658

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C=C(\C)C(=O)O[C@@H]1[C@@H]2[C@@H](OC(=O)CC(C)(C)O)[C@@H](OC(=O)C2=C)[C@H](C)[C@H]2C=CC(=O)[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C25H32O8/c1-8-12(2)22(28)33-21-18-14(4)23(29)32-19(20(18)31-17(27)11-24(5,6)30)13(3)15-9-10-16(26)25(15,21)7/h8-10,13,15,18-21,30H,4,11H2,1-3,5-7H3/b12-8-/t13-,15-,18+,19+,20-,21-,25-/m1/s1

> <INCHI_KEY>
BJUHMHABNCTBSM-QWRRJERESA-N

> <FORMULA>
C25H32O8

> <MOLECULAR_WEIGHT>
460.523

> <EXACT_MASS>
460.20971799

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
47.46018903854779

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,2R,3S,7R,8R,9S,13R)-13-[(3-hydroxy-3-methylbutanoyl)oxy]-3,8-dimethyl-12-methylidene-4,11-dioxo-10-oxatricyclo[7.3.1.0^{3,7}]tridec-5-en-2-yl (2Z)-2-methylbut-2-enoate

> <JCHEM_LOGP>
3.620936072666667

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.381339282956873

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.772956198908233

> <JCHEM_PKA_STRONGEST_BASIC>
-2.742106672074348

> <JCHEM_POLAR_SURFACE_AREA>
116.20000000000003

> <JCHEM_REFRACTIVITY>
119.34750000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,3S,7R,8R,9S,13R)-13-[(3-hydroxy-3-methylbutanoyl)oxy]-3,8-dimethyl-12-methylidene-4,11-dioxo-10-oxatricyclo[7.3.1.0^{3,7}]tridec-5-en-2-yl (2Z)-2-methylbut-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0       0.289   2.635   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.997   1.218   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.885  -0.342   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -0.974  -0.286   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       0.985  -1.677   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       2.315  -2.452   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.833  -2.192   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.325  -3.694   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.828  -1.016   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.291  -1.498   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.201  -0.256   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.301   0.993   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       7.617   1.923   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       4.835   0.524   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.357   2.099   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.850   1.708   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       3.772   3.358   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       3.185   4.839   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       4.142   6.046   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       1.662   5.064   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.095   6.496   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.706   3.857   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.273   2.425   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.334   1.982   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.771  -0.233   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       0.015   0.126   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -0.638  -1.518   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       0.317  -2.726   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -2.162  -1.742   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.730  -3.173   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -3.299  -4.605   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -4.162  -2.605   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -1.299  -3.741   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   24                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7   25                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12    9   15   16                                             
CONECT   15   14                                                            
CONECT   16   14   17   24                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22                                                            
CONECT   24   16    2   25                                                  
CONECT   25   24    6   26                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31   32   33                                             
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   30                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   70    0
END

View in JSmol

Synonyms

Value	Source
(1R,2R,3S,7R,8R,9S,13R)-13-[(3-Hydroxy-3-methylbutanoyl)oxy]-3,8-dimethyl-12-methylidene-4,11-dioxo-10-oxatricyclo[7.3.1.0,]tridec-5-en-2-yl (2Z)-2-methylbut-2-enoic acid	Generator

Chemical Formula

C₂₅H₃₂O₈

Average Mass

460.5230 Da

Monoisotopic Mass

460.20972 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

C\C=C(\C)C(=O)O[C@@H]1[C@@H]2[C@@H](OC(=O)CC(C)(C)O)[C@@H](OC(=O)C2=C)[C@H](C)[C@H]2C=CC(=O)[C@]12C

InChI Identifier

InChI=1S/C25H32O8/c1-8-12(2)22(28)33-21-18-14(4)23(29)32-19(20(18)31-17(27)11-24(5,6)30)13(3)15-9-10-16(26)25(15,21)7/h8-10,13,15,18-21,30H,4,11H2,1-3,5-7H3/b12-8-/t13-,15-,18+,19+,20-,21-,25-/m1/s1

InChI Key

BJUHMHABNCTBSM-QWRRJERESA-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 tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Tricarboxylic acids and derivatives

Direct Parent

Tricarboxylic acids and derivatives

Alternative Parents

Substituents

Tricarboxylic acid or derivatives
Delta valerolactone
Fatty acid ester
Delta_valerolactone
Oxane
Fatty acyl
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tertiary alcohol
Lactone
Ketone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Alcohol
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
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

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

163187883

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1r,2r,3s,7r,8r,9s,13r)-13-[(3-hydroxy-3-methylbutanoyl)oxy]-3,8-dimethyl-12-methylidene-4,11-dioxo-10-oxatricyclo[7.3.1.0³,⁷]tridec-5-en-2-yl (2z)-2-methylbut-2-enoate (NP0235658)

MOL for NP0235658 ((1r,2r,3s,7r,8r,9s,13r)-13-[(3-hydroxy-3-methylbutanoyl)oxy]-3,8-dimethyl-12-methylidene-4,11-dioxo-10-oxatricyclo[7.3.1.0³,⁷]tridec-5-en-2-yl (2z)-2-methylbut-2-enoate)

3D MOL for NP0235658 ((1r,2r,3s,7r,8r,9s,13r)-13-[(3-hydroxy-3-methylbutanoyl)oxy]-3,8-dimethyl-12-methylidene-4,11-dioxo-10-oxatricyclo[7.3.1.0³,⁷]tridec-5-en-2-yl (2z)-2-methylbut-2-enoate)

3D SDF for NP0235658 ((1r,2r,3s,7r,8r,9s,13r)-13-[(3-hydroxy-3-methylbutanoyl)oxy]-3,8-dimethyl-12-methylidene-4,11-dioxo-10-oxatricyclo[7.3.1.0³,⁷]tridec-5-en-2-yl (2z)-2-methylbut-2-enoate)

3D-SDF for NP0235658 ((1r,2r,3s,7r,8r,9s,13r)-13-[(3-hydroxy-3-methylbutanoyl)oxy]-3,8-dimethyl-12-methylidene-4,11-dioxo-10-oxatricyclo[7.3.1.0³,⁷]tridec-5-en-2-yl (2z)-2-methylbut-2-enoate)

PDB for NP0235658 ((1r,2r,3s,7r,8r,9s,13r)-13-[(3-hydroxy-3-methylbutanoyl)oxy]-3,8-dimethyl-12-methylidene-4,11-dioxo-10-oxatricyclo[7.3.1.0³,⁷]tridec-5-en-2-yl (2z)-2-methylbut-2-enoate)

3D PDB for NP0235658 ((1r,2r,3s,7r,8r,9s,13r)-13-[(3-hydroxy-3-methylbutanoyl)oxy]-3,8-dimethyl-12-methylidene-4,11-dioxo-10-oxatricyclo[7.3.1.0³,⁷]tridec-5-en-2-yl (2z)-2-methylbut-2-enoate)

SMILES for NP0235658 ((1r,2r,3s,7r,8r,9s,13r)-13-[(3-hydroxy-3-methylbutanoyl)oxy]-3,8-dimethyl-12-methylidene-4,11-dioxo-10-oxatricyclo[7.3.1.0³,⁷]tridec-5-en-2-yl (2z)-2-methylbut-2-enoate)

INCHI for NP0235658 ((1r,2r,3s,7r,8r,9s,13r)-13-[(3-hydroxy-3-methylbutanoyl)oxy]-3,8-dimethyl-12-methylidene-4,11-dioxo-10-oxatricyclo[7.3.1.0³,⁷]tridec-5-en-2-yl (2z)-2-methylbut-2-enoate)

Structure for NP0235658 ((1r,2r,3s,7r,8r,9s,13r)-13-[(3-hydroxy-3-methylbutanoyl)oxy]-3,8-dimethyl-12-methylidene-4,11-dioxo-10-oxatricyclo[7.3.1.0³,⁷]tridec-5-en-2-yl (2z)-2-methylbut-2-enoate)

3D Structure for NP0235658 ((1r,2r,3s,7r,8r,9s,13r)-13-[(3-hydroxy-3-methylbutanoyl)oxy]-3,8-dimethyl-12-methylidene-4,11-dioxo-10-oxatricyclo[7.3.1.0³,⁷]tridec-5-en-2-yl (2z)-2-methylbut-2-enoate)