NP-MRD: Showing NP-Card for 3-[(1r,2r,6r)-2-{2-[(1r,2s,3s)-3-(2-hydroxypropan-2-yl)-2-(3-methoxy-3-oxopropyl)-2-methyl-6-methylidenecyclohexyl]ethyl}-1,3-dimethyl-6-(prop-1-en-2-yl)cyclohex-3-en-1-yl]propanoic acid (NP0293167)

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Record Information

Version

2.0

Created at

2022-09-10 01:02:39 UTC

Updated at

2022-09-10 01:02:39 UTC

NP-MRD ID

NP0293167

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-[(1r,2r,6r)-2-{2-[(1r,2s,3s)-3-(2-hydroxypropan-2-yl)-2-(3-methoxy-3-oxopropyl)-2-methyl-6-methylidenecyclohexyl]ethyl}-1,3-dimethyl-6-(prop-1-en-2-yl)cyclohex-3-en-1-yl]propanoic acid

Description

3-[(1R,2R,6R)-2-{2-[(1R,2S,3S)-3-(2-hydroxypropan-2-yl)-2-(3-methoxy-3-oxopropyl)-2-methyl-6-methylidenecyclohexyl]ethyl}-1,3-dimethyl-6-(prop-1-en-2-yl)cyclohex-3-en-1-yl]propanoic acid belongs to the class of organic compounds known as menthane monoterpenoids. These are monoterpenoids with a structure based on the o-, m-, or p-menthane backbone. P-menthane consists of the cyclohexane ring with a methyl group and a (2-methyl)-propyl group at the 1 and 4 ring position, respectively. The o- and m- menthanes are much rarer, and presumably arise by alkyl migration of p-menthanes. 3-[(1r,2r,6r)-2-{2-[(1r,2s,3s)-3-(2-hydroxypropan-2-yl)-2-(3-methoxy-3-oxopropyl)-2-methyl-6-methylidenecyclohexyl]ethyl}-1,3-dimethyl-6-(prop-1-en-2-yl)cyclohex-3-en-1-yl]propanoic acid is found in Lansium domesticum. Based on a literature review very few articles have been published on 3-[(1R,2R,6R)-2-{2-[(1R,2S,3S)-3-(2-hydroxypropan-2-yl)-2-(3-methoxy-3-oxopropyl)-2-methyl-6-methylidenecyclohexyl]ethyl}-1,3-dimethyl-6-(prop-1-en-2-yl)cyclohex-3-en-1-yl]propanoic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102203022D          

 36 37  0  0  1  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652309102203022D          

 36 37  0  0  1  0            999 V2000
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   -0.3802   -1.9690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3343   -2.3815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5202   -2.7442    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9899   -3.3762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2721   -4.1515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7418   -4.7835    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9293   -4.6402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6471   -3.8650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3990   -5.2722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6812   -6.0474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4936   -6.1907    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7758   -6.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5883   -7.1092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2455   -7.5979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0239   -5.5587    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6741   -6.0666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8086   -5.3038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4217   -5.8558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2063   -5.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3778   -4.7939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8194   -6.1529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  6  0  0  0
 10 12  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 10 18  1  0  0  0  0
  2 18  1  0  0  0  0
 18 19  1  6  0  0  0
 19 20  1  0  0  0  0
 21 20  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  6  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 26 30  1  0  0  0  0
 21 30  1  0  0  0  0
 30 31  1  6  0  0  0
 30 32  1  1  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0293167

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)CC[C@@]1(C)[C@H](CC[C@@H]2C(C)=CC[C@H](C(C)=C)[C@@]2(C)CCC(O)=O)C(=C)CC[C@@H]1C(C)(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C31H50O5/c1-20(2)23-12-10-21(3)24(30(23,7)18-16-27(32)33)13-14-25-22(4)11-15-26(29(5,6)35)31(25,8)19-17-28(34)36-9/h10,23-26,35H,1,4,11-19H2,2-3,5-9H3,(H,32,33)/t23-,24-,25-,26-,30-,31+/m1/s1

> <INCHI_KEY>
WWMHSLBXALTJEY-VDBUOOPYSA-N

> <FORMULA>
C31H50O5

> <MOLECULAR_WEIGHT>
502.736

> <EXACT_MASS>
502.36582471

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
86

> <JCHEM_AVERAGE_POLARIZABILITY>
59.18290582167698

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(1R,2R,6R)-2-{2-[(1R,2S,3S)-3-(2-hydroxypropan-2-yl)-2-(3-methoxy-3-oxopropyl)-2-methyl-6-methylidenecyclohexyl]ethyl}-1,3-dimethyl-6-(prop-1-en-2-yl)cyclohex-3-en-1-yl]propanoic acid

> <JCHEM_LOGP>
6.020173738333335

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
19.923249472916947

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.616791083702734

> <JCHEM_PKA_STRONGEST_BASIC>
-0.6453728737966652

> <JCHEM_POLAR_SURFACE_AREA>
83.83

> <JCHEM_REFRACTIVITY>
145.71600000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
3-[(1R,2R,6R)-2-{2-[(1R,2S,3S)-3-(2-hydroxypropan-2-yl)-2-(3-methoxy-3-oxopropyl)-2-methyl-6-methylidenecyclohexyl]ethyl}-1,3-dimethyl-6-(prop-1-en-2-yl)cyclohex-3-en-1-yl]propanoic acid

> <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      -8.614  -6.837   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.088  -5.390   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -9.078  -4.210   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -8.551  -2.763   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -7.034  -2.496   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.508  -1.049   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.981   0.399   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.060  -1.575   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -7.955  -0.522   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -6.044  -3.675   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.054  -2.496   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.711  -4.445   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.377  -3.675   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.043  -4.445   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -2.043  -5.985   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -0.710  -3.675   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       0.624  -4.445   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -6.571  -5.123   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.581  -6.302   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -6.108  -7.749   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.118  -8.929   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.601  -8.662   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.075  -7.215   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.611  -9.841   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.138 -11.289   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.655 -11.556   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -5.182 -13.003   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -6.698 -13.271   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -4.192 -14.183   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -5.645 -10.376   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -6.858 -11.324   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -7.109  -9.900   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -8.254 -10.931   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -9.718 -10.455   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0     -10.039  -8.949   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0     -10.863 -11.485   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   18                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5    7    8    9                                             
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    6                                                            
CONECT   10    5   11   12   18                                             
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16                                                            
CONECT   18   10    2   19                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   30                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   30                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   26   21   31   32                                             
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   74    0
END

View in JSmol

Synonyms

Value	Source
3-[(1R,2R,6R)-2-{2-[(1R,2S,3S)-3-(2-hydroxypropan-2-yl)-2-(3-methoxy-3-oxopropyl)-2-methyl-6-methylidenecyclohexyl]ethyl}-1,3-dimethyl-6-(prop-1-en-2-yl)cyclohex-3-en-1-yl]propanoate	Generator

Chemical Formula

C₃₁H₅₀O₅

Average Mass

502.7360 Da

Monoisotopic Mass

502.36582 Da

IUPAC Name

3-[(1R,2R,6R)-2-{2-[(1R,2S,3S)-3-(2-hydroxypropan-2-yl)-2-(3-methoxy-3-oxopropyl)-2-methyl-6-methylidenecyclohexyl]ethyl}-1,3-dimethyl-6-(prop-1-en-2-yl)cyclohex-3-en-1-yl]propanoic acid

Traditional Name

3-[(1R,2R,6R)-2-{2-[(1R,2S,3S)-3-(2-hydroxypropan-2-yl)-2-(3-methoxy-3-oxopropyl)-2-methyl-6-methylidenecyclohexyl]ethyl}-1,3-dimethyl-6-(prop-1-en-2-yl)cyclohex-3-en-1-yl]propanoic acid

CAS Registry Number

Not Available

SMILES

COC(=O)CC[C@@]1(C)[C@H](CC[C@@H]2C(C)=CC[C@H](C(C)=C)[C@@]2(C)CCC(O)=O)C(=C)CC[C@@H]1C(C)(C)O

InChI Identifier

InChI=1S/C31H50O5/c1-20(2)23-12-10-21(3)24(30(23,7)18-16-27(32)33)13-14-25-22(4)11-15-26(29(5,6)35)31(25,8)19-17-28(34)36-9/h10,23-26,35H,1,4,11-19H2,2-3,5-9H3,(H,32,33)/t23-,24-,25-,26-,30-,31+/m1/s1

InChI Key

WWMHSLBXALTJEY-VDBUOOPYSA-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
Lansium domesticum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as menthane monoterpenoids. These are monoterpenoids with a structure based on the o-, m-, or p-menthane backbone. P-menthane consists of the cyclohexane ring with a methyl group and a (2-methyl)-propyl group at the 1 and 4 ring position, respectively. The o- and m- menthanes are much rarer, and presumably arise by alkyl migration of p-menthanes.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Menthane monoterpenoids

Alternative Parents

Substituents

Monocyclic monoterpenoid
P-menthane monoterpenoid
Fatty acid ester
Fatty acyl
Dicarboxylic acid or derivatives
Methyl ester
Tertiary alcohol
Carboxylic acid ester
Carboxylic acid
Carboxylic acid derivative
Hydrocarbon derivative
Organooxygen compound
Alcohol
Carbonyl group
Organic oxide
Organic oxygen compound
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic 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
logP	6.02	ChemAxon
pKa (Strongest Acidic)	4.62	ChemAxon
pKa (Strongest Basic)	-0.65	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	83.83 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	145.72 m³·mol⁻¹	ChemAxon
Polarizability	59.18 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

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

162869220

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-[(1r,2r,6r)-2-{2-[(1r,2s,3s)-3-(2-hydroxypropan-2-yl)-2-(3-methoxy-3-oxopropyl)-2-methyl-6-methylidenecyclohexyl]ethyl}-1,3-dimethyl-6-(prop-1-en-2-yl)cyclohex-3-en-1-yl]propanoic acid (NP0293167)

MOL for NP0293167 (3-[(1r,2r,6r)-2-{2-[(1r,2s,3s)-3-(2-hydroxypropan-2-yl)-2-(3-methoxy-3-oxopropyl)-2-methyl-6-methylidenecyclohexyl]ethyl}-1,3-dimethyl-6-(prop-1-en-2-yl)cyclohex-3-en-1-yl]propanoic acid)

3D MOL for NP0293167 (3-[(1r,2r,6r)-2-{2-[(1r,2s,3s)-3-(2-hydroxypropan-2-yl)-2-(3-methoxy-3-oxopropyl)-2-methyl-6-methylidenecyclohexyl]ethyl}-1,3-dimethyl-6-(prop-1-en-2-yl)cyclohex-3-en-1-yl]propanoic acid)

3D SDF for NP0293167 (3-[(1r,2r,6r)-2-{2-[(1r,2s,3s)-3-(2-hydroxypropan-2-yl)-2-(3-methoxy-3-oxopropyl)-2-methyl-6-methylidenecyclohexyl]ethyl}-1,3-dimethyl-6-(prop-1-en-2-yl)cyclohex-3-en-1-yl]propanoic acid)

3D-SDF for NP0293167 (3-[(1r,2r,6r)-2-{2-[(1r,2s,3s)-3-(2-hydroxypropan-2-yl)-2-(3-methoxy-3-oxopropyl)-2-methyl-6-methylidenecyclohexyl]ethyl}-1,3-dimethyl-6-(prop-1-en-2-yl)cyclohex-3-en-1-yl]propanoic acid)

PDB for NP0293167 (3-[(1r,2r,6r)-2-{2-[(1r,2s,3s)-3-(2-hydroxypropan-2-yl)-2-(3-methoxy-3-oxopropyl)-2-methyl-6-methylidenecyclohexyl]ethyl}-1,3-dimethyl-6-(prop-1-en-2-yl)cyclohex-3-en-1-yl]propanoic acid)

3D PDB for NP0293167 (3-[(1r,2r,6r)-2-{2-[(1r,2s,3s)-3-(2-hydroxypropan-2-yl)-2-(3-methoxy-3-oxopropyl)-2-methyl-6-methylidenecyclohexyl]ethyl}-1,3-dimethyl-6-(prop-1-en-2-yl)cyclohex-3-en-1-yl]propanoic acid)

SMILES for NP0293167 (3-[(1r,2r,6r)-2-{2-[(1r,2s,3s)-3-(2-hydroxypropan-2-yl)-2-(3-methoxy-3-oxopropyl)-2-methyl-6-methylidenecyclohexyl]ethyl}-1,3-dimethyl-6-(prop-1-en-2-yl)cyclohex-3-en-1-yl]propanoic acid)

INCHI for NP0293167 (3-[(1r,2r,6r)-2-{2-[(1r,2s,3s)-3-(2-hydroxypropan-2-yl)-2-(3-methoxy-3-oxopropyl)-2-methyl-6-methylidenecyclohexyl]ethyl}-1,3-dimethyl-6-(prop-1-en-2-yl)cyclohex-3-en-1-yl]propanoic acid)

Structure for NP0293167 (3-[(1r,2r,6r)-2-{2-[(1r,2s,3s)-3-(2-hydroxypropan-2-yl)-2-(3-methoxy-3-oxopropyl)-2-methyl-6-methylidenecyclohexyl]ethyl}-1,3-dimethyl-6-(prop-1-en-2-yl)cyclohex-3-en-1-yl]propanoic acid)

3D Structure for NP0293167 (3-[(1r,2r,6r)-2-{2-[(1r,2s,3s)-3-(2-hydroxypropan-2-yl)-2-(3-methoxy-3-oxopropyl)-2-methyl-6-methylidenecyclohexyl]ethyl}-1,3-dimethyl-6-(prop-1-en-2-yl)cyclohex-3-en-1-yl]propanoic acid)