NP-MRD: Showing NP-Card for (3r)-3-[(1s,5r,7r,10s,13r,17r,18r,21r)-7,15-dihydroxy-1,6,6,10,17,21-hexamethyl-14-oxapentacyclo[11.7.1.0²,¹¹.0⁵,¹⁰.0¹⁸,²¹]henicos-2(11)-en-15-yl]-2-methylbutanoic acid (NP0197929)

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Record Information

Version

2.0

Created at

2022-09-04 16:17:18 UTC

Updated at

2022-09-04 16:17:18 UTC

NP-MRD ID

NP0197929

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3r)-3-[(1s,5r,7r,10s,13r,17r,18r,21r)-7,15-dihydroxy-1,6,6,10,17,21-hexamethyl-14-oxapentacyclo[11.7.1.0²,¹¹.0⁵,¹⁰.0¹⁸,²¹]henicos-2(11)-en-15-yl]-2-methylbutanoic acid

Description

3Alpha-oxepanoquercinic acid C, also known as 3a-oxepanoquercinate C, belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. (3r)-3-[(1s,5r,7r,10s,13r,17r,18r,21r)-7,15-dihydroxy-1,6,6,10,17,21-hexamethyl-14-oxapentacyclo[11.7.1.0²,¹¹.0⁵,¹⁰.0¹⁸,²¹]henicos-2(11)-en-15-yl]-2-methylbutanoic acid is found in Daedalea quercina. Based on a literature review very few articles have been published on 3alpha-oxepanoquercinic acid C.

Structure

MOL 3D MOL SDF PDB SMILES InChI

  Mrv1652309042218172D          

 36 40  0  0  1  0            999 V2000
    1.3049   -2.9495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6017   -2.5179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1236   -2.9111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6238   -1.6932    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0793   -1.2617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5710   -2.0946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8044   -0.6805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2286    1.0231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3258    1.2920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  6  7  1  1  0  0  0
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  8 10  1  0  0  0  0
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  8 22  1  0  0  0  0
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 16 23  1  0  0  0  0
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 34 35  1  1  0  0  0
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 18 36  1  0  0  0  0
M  END

     RDKit          3D

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M  END

  Mrv1652309042218172D          

 36 40  0  0  1  0            999 V2000
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    2.1732   -1.2605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4341    0.2030    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8145   -0.3417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8639   -0.2678    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3230   -0.8907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1329   -1.0477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9429   -1.2046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4838   -0.5816    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2937   -0.7386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2147    0.1983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0295    0.3278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2286    1.0231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4048    0.3552    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1357    1.1351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3258    1.2920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 13 14  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  6  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 21 20  1  1  0  0  0
 21 22  1  0  0  0  0
  8 22  1  0  0  0  0
 21 23  1  0  0  0  0
 13 23  1  0  0  0  0
 16 23  1  0  0  0  0
 23 24  1  1  0  0  0
 19 25  1  0  0  0  0
 25 26  1  1  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  6  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 25 34  1  0  0  0  0
 34 35  1  1  0  0  0
 35 36  1  0  0  0  0
 18 36  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0197929

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC([C@@H](C)C1(O)C[C@@H](C)[C@H]2CC[C@@]3(C)C4=C(C[C@@H](O1)[C@]23C)[C@@]1(C)CC[C@@H](O)C(C)(C)[C@@H]1CC4)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C31H50O5/c1-17-16-31(35,19(3)18(2)26(33)34)36-25-15-22-21(29(7)14-11-20(17)30(25,29)8)9-10-23-27(4,5)24(32)12-13-28(22,23)6/h17-20,23-25,32,35H,9-16H2,1-8H3,(H,33,34)/t17-,18?,19-,20-,23+,24-,25-,28-,29+,30+,31?/m1/s1

> <INCHI_KEY>
PEJVRURWUPBFOY-KLBYFCBYSA-N

> <FORMULA>
C31H50O5

> <MOLECULAR_WEIGHT>
502.736

> <EXACT_MASS>
502.36582471

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
86

> <JCHEM_AVERAGE_POLARIZABILITY>
58.60762991242139

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R)-3-[(1S,5R,7R,10S,13R,17R,18R,21R)-7,15-dihydroxy-1,6,6,10,17,21-hexamethyl-14-oxapentacyclo[11.7.1.0^{2,11}.0^{5,10}.0^{18,21}]henicos-2(11)-en-15-yl]-2-methylbutanoic acid

> <JCHEM_LOGP>
5.424387983333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.846706566447383

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.385456340776107

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8068561077776887

> <JCHEM_POLAR_SURFACE_AREA>
86.99000000000001

> <JCHEM_REFRACTIVITY>
141.1654

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(3R)-3-[(1S,5R,7R,10S,13R,17R,18R,21R)-7,15-dihydroxy-1,6,6,10,17,21-hexamethyl-14-oxapentacyclo[11.7.1.0^{2,11}.0^{5,10}.0^{18,21}]henicos-2(11)-en-15-yl]-2-methylbutanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0       2.436  -5.506   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.123  -4.700   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.231  -5.434   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -0.272  -6.974   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      -1.543  -4.629   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       1.164  -3.161   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.148  -2.355   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.518  -2.427   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       2.933  -3.910   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       1.502  -1.270   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.772   0.246   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.523   1.147   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.126   0.980   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.259   2.514   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.759   2.861   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.553   1.542   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.436   2.804   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.065   1.249   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.567  -0.207   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.558  -1.370   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.958  -1.104   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       4.057  -2.353   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       4.544   0.379   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.387  -0.638   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.079  -0.500   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.070  -1.663   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.582  -1.956   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      11.093  -2.249   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      12.103  -1.086   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      13.615  -1.379   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      11.601   0.370   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      13.122   0.612   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      11.627   1.910   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      10.089   0.663   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       9.587   2.119   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       8.075   2.412   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    6                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3                                                            
CONECT    6    2    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10   22                                             
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   23                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18   23                                             
CONECT   17   16                                                            
CONECT   18   16   19   36                                                  
CONECT   19   18   20   25                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21    8                                                       
CONECT   23   21   13   16   24                                             
CONECT   24   23                                                            
CONECT   25   19   26   27   34                                             
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   33   34                                             
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   31   25   35                                                  
CONECT   35   34   36                                                       
CONECT   36   35   18                                                       
MASTER        0    0    0    0    0    0    0    0   36    0   80    0
END

View in JSmol

Synonyms

Value	Source
3a-Oxepanoquercinate C	Generator
3a-Oxepanoquercinic acid C	Generator
3alpha-Oxepanoquercinate C	Generator
3Α-oxepanoquercinate C	Generator
3Α-oxepanoquercinic acid C	Generator

Chemical Formula

C₃₁H₅₀O₅

Average Mass

502.7360 Da

Monoisotopic Mass

502.36582 Da

IUPAC Name

(3R)-3-[(1S,5R,7R,10S,13R,17R,18R,21R)-7,15-dihydroxy-1,6,6,10,17,21-hexamethyl-14-oxapentacyclo[11.7.1.0^{2,11}.0^{5,10}.0^{18,21}]henicos-2(11)-en-15-yl]-2-methylbutanoic acid

Traditional Name

(3R)-3-[(1S,5R,7R,10S,13R,17R,18R,21R)-7,15-dihydroxy-1,6,6,10,17,21-hexamethyl-14-oxapentacyclo[11.7.1.0^{2,11}.0^{5,10}.0^{18,21}]henicos-2(11)-en-15-yl]-2-methylbutanoic acid

CAS Registry Number

Not Available

SMILES

CC([C@@H](C)C1(O)C[C@@H](C)[C@H]2CC[C@@]3(C)C4=C(C[C@@H](O1)[C@]23C)[C@@]1(C)CC[C@@H](O)C(C)(C)[C@@H]1CC4)C(O)=O

InChI Identifier

InChI=1S/C31H50O5/c1-17-16-31(35,19(3)18(2)26(33)34)36-25-15-22-21(29(7)14-11-20(17)30(25,29)8)9-10-23-27(4,5)24(32)12-13-28(22,23)6/h17-20,23-25,32,35H,9-16H2,1-8H3,(H,33,34)/t17-,18?,19-,20-,23+,24-,25-,28-,29+,30+,31?/m1/s1

InChI Key

PEJVRURWUPBFOY-KLBYFCBYSA-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
Daedalea quercina	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
23-hydroxysteroid
3-alpha-hydroxysteroid
Hydroxysteroid
3-hydroxysteroid
Steroid
Methyl-branched fatty acid
Oxepane
Hydroxy fatty acid
Heterocyclic fatty acid
Branched fatty acid
Fatty acyl
Cyclic alcohol
Secondary alcohol
Hemiacetal
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
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
logP	5.42	ChemAxon
pKa (Strongest Acidic)	4.39	ChemAxon
pKa (Strongest Basic)	-0.81	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	86.99 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	141.17 m³·mol⁻¹	ChemAxon
Polarizability	58.61 Å³	ChemAxon
Number of Rings	5	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

C00036537

Chemspider ID

78439611

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

12019183

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (3r)-3-[(1s,5r,7r,10s,13r,17r,18r,21r)-7,15-dihydroxy-1,6,6,10,17,21-hexamethyl-14-oxapentacyclo[11.7.1.0²,¹¹.0⁵,¹⁰.0¹⁸,²¹]henicos-2(11)-en-15-yl]-2-methylbutanoic acid (NP0197929)

MOL for NP0197929 ((3r)-3-[(1s,5r,7r,10s,13r,17r,18r,21r)-7,15-dihydroxy-1,6,6,10,17,21-hexamethyl-14-oxapentacyclo[11.7.1.0²,¹¹.0⁵,¹⁰.0¹⁸,²¹]henicos-2(11)-en-15-yl]-2-methylbutanoic acid)

3D MOL for NP0197929 ((3r)-3-[(1s,5r,7r,10s,13r,17r,18r,21r)-7,15-dihydroxy-1,6,6,10,17,21-hexamethyl-14-oxapentacyclo[11.7.1.0²,¹¹.0⁵,¹⁰.0¹⁸,²¹]henicos-2(11)-en-15-yl]-2-methylbutanoic acid)

3D SDF for NP0197929 ((3r)-3-[(1s,5r,7r,10s,13r,17r,18r,21r)-7,15-dihydroxy-1,6,6,10,17,21-hexamethyl-14-oxapentacyclo[11.7.1.0²,¹¹.0⁵,¹⁰.0¹⁸,²¹]henicos-2(11)-en-15-yl]-2-methylbutanoic acid)

3D-SDF for NP0197929 ((3r)-3-[(1s,5r,7r,10s,13r,17r,18r,21r)-7,15-dihydroxy-1,6,6,10,17,21-hexamethyl-14-oxapentacyclo[11.7.1.0²,¹¹.0⁵,¹⁰.0¹⁸,²¹]henicos-2(11)-en-15-yl]-2-methylbutanoic acid)

PDB for NP0197929 ((3r)-3-[(1s,5r,7r,10s,13r,17r,18r,21r)-7,15-dihydroxy-1,6,6,10,17,21-hexamethyl-14-oxapentacyclo[11.7.1.0²,¹¹.0⁵,¹⁰.0¹⁸,²¹]henicos-2(11)-en-15-yl]-2-methylbutanoic acid)

3D PDB for NP0197929 ((3r)-3-[(1s,5r,7r,10s,13r,17r,18r,21r)-7,15-dihydroxy-1,6,6,10,17,21-hexamethyl-14-oxapentacyclo[11.7.1.0²,¹¹.0⁵,¹⁰.0¹⁸,²¹]henicos-2(11)-en-15-yl]-2-methylbutanoic acid)

SMILES for NP0197929 ((3r)-3-[(1s,5r,7r,10s,13r,17r,18r,21r)-7,15-dihydroxy-1,6,6,10,17,21-hexamethyl-14-oxapentacyclo[11.7.1.0²,¹¹.0⁵,¹⁰.0¹⁸,²¹]henicos-2(11)-en-15-yl]-2-methylbutanoic acid)

INCHI for NP0197929 ((3r)-3-[(1s,5r,7r,10s,13r,17r,18r,21r)-7,15-dihydroxy-1,6,6,10,17,21-hexamethyl-14-oxapentacyclo[11.7.1.0²,¹¹.0⁵,¹⁰.0¹⁸,²¹]henicos-2(11)-en-15-yl]-2-methylbutanoic acid)

Structure for NP0197929 ((3r)-3-[(1s,5r,7r,10s,13r,17r,18r,21r)-7,15-dihydroxy-1,6,6,10,17,21-hexamethyl-14-oxapentacyclo[11.7.1.0²,¹¹.0⁵,¹⁰.0¹⁸,²¹]henicos-2(11)-en-15-yl]-2-methylbutanoic acid)

3D Structure for NP0197929 ((3r)-3-[(1s,5r,7r,10s,13r,17r,18r,21r)-7,15-dihydroxy-1,6,6,10,17,21-hexamethyl-14-oxapentacyclo[11.7.1.0²,¹¹.0⁵,¹⁰.0¹⁸,²¹]henicos-2(11)-en-15-yl]-2-methylbutanoic acid)