NP-MRD: Showing NP-Card for (1s,3r,6s,7e,9s,11e,13s,16s,17s,18s,20s,21r,22s)-9,17,23-trihydroxy-3,8,12,18,20,22-hexamethyl-26-oxapentacyclo[22.2.1.0¹,⁶.0¹³,²².0¹⁶,²¹]heptacosa-4,7,11,14,23-pentaene-25,27-dione (NP0190092)

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Record Information

Version

2.0

Created at

2022-09-04 06:42:24 UTC

Updated at

2022-09-04 06:42:24 UTC

NP-MRD ID

NP0190092

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,3r,6s,7e,9s,11e,13s,16s,17s,18s,20s,21r,22s)-9,17,23-trihydroxy-3,8,12,18,20,22-hexamethyl-26-oxapentacyclo[22.2.1.0¹,⁶.0¹³,²².0¹⁶,²¹]heptacosa-4,7,11,14,23-pentaene-25,27-dione

Description

22-Dehydroxymethyl-kijanolide belongs to the class of organic compounds known as sesterterpenoids. These are terpenes composed of five consecutive isoprene units. (1s,3r,6s,7e,9s,11e,13s,16s,17s,18s,20s,21r,22s)-9,17,23-trihydroxy-3,8,12,18,20,22-hexamethyl-26-oxapentacyclo[22.2.1.0¹,⁶.0¹³,²².0¹⁶,²¹]heptacosa-4,7,11,14,23-pentaene-25,27-dione is found in Micromonospora harpali. (1s,3r,6s,7e,9s,11e,13s,16s,17s,18s,20s,21r,22s)-9,17,23-trihydroxy-3,8,12,18,20,22-hexamethyl-26-oxapentacyclo[22.2.1.0¹,⁶.0¹³,²².0¹⁶,²¹]heptacosa-4,7,11,14,23-pentaene-25,27-dione was first documented in 2017 (PMID: 28489382). Based on a literature review very few articles have been published on 22-dehydroxymethyl-kijanolide (PMID: 35520740).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042208422D          

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M  END

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M  END


  Mrv1652309042208422D          

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    4.1911   -2.9780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9600   -2.1860    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5304   -1.5899    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3318   -1.7858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2993   -0.7979    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8697   -0.2018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4979   -0.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9276   -1.1981    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1262   -1.0022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1586   -1.9901    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2972   -4.0731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5917   -4.8438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4881   -3.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9441   -4.5325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1350   -4.3716    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4090   -4.9919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5847   -1.7061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7420   -2.5159    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  6  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  4  0  0  0
 15 17  1  0  0  0  0
 17 18  1  6  0  0  0
 17 19  1  0  0  0  0
 19 20  1  1  0  0  0
 20 21  2  0  0  0  0
 22 21  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  1  6  0  0  0
 23 25  1  0  0  0  0
 25 26  1  6  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  1  0  0  0
 30 28  1  6  0  0  0
 22 30  1  0  0  0  0
 17 30  1  0  0  0  0
 19 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
  2 35  1  0  0  0  0
 35 36  1  6  0  0  0
 14 37  1  0  0  0  0
 10 37  1  0  0  0  0
 37 38  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0190092

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1C[C@@]23OC(=O)C(C2=O)=C(O)[C@@]2(C)[C@@H]4[C@@H](C)C[C@H](C)[C@H](O)[C@H]4C=C[C@H]2\C(C)=C\C[C@H](O)\C(C)=C\[C@@H]3C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C32H42O6/c1-16-7-9-21-14-18(3)24(33)12-8-17(2)23-11-10-22-26(19(4)13-20(5)27(22)34)31(23,6)28(35)25-29(36)32(21,15-16)38-30(25)37/h7-11,14,16,19-24,26-27,33-35H,12-13,15H2,1-6H3/b17-8+,18-14+,28-25?/t16-,19-,20-,21-,22-,23-,24-,26+,27-,31+,32-/m0/s1

> <INCHI_KEY>
OKJZPOMSUURQNQ-DBFCXTANSA-N

> <FORMULA>
C32H42O6

> <MOLECULAR_WEIGHT>
522.682

> <EXACT_MASS>
522.298139072

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
57.55289945769319

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,3R,6S,7E,9S,11E,13S,16S,17S,18S,20S,21R,22S)-9,17,23-trihydroxy-3,8,12,18,20,22-hexamethyl-26-oxapentacyclo[22.2.1.0^{1,6}.0^{13,22}.0^{16,21}]heptacosa-4,7,11,14,23-pentaene-25,27-dione

> <JCHEM_LOGP>
4.579654437333336

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
18.240760316084387

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7625365244640467

> <JCHEM_PKA_STRONGEST_BASIC>
-0.6412553568199962

> <JCHEM_POLAR_SURFACE_AREA>
104.05999999999999

> <JCHEM_REFRACTIVITY>
151.19830000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3R,6S,7E,9S,11E,13S,16S,17S,18S,20S,21R,22S)-9,17,23-trihydroxy-3,8,12,18,20,22-hexamethyl-26-oxapentacyclo[22.2.1.0^{1,6}.0^{13,22}.0^{16,21}]heptacosa-4,7,11,14,23-pentaene-25,27-dione

> <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      -1.754  -6.402   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.243  -6.702   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.772  -5.544   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.277  -4.086   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.774  -3.725   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.211  -2.248   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.150  -1.132   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.586   0.345   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.348  -1.493   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.292  -2.928   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.017  -4.287   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       3.533  -4.018   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       4.474  -5.237   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       4.281  -2.397   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.439  -3.413   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       6.941  -3.073   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       4.831  -4.828   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.274  -4.288   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.263  -6.306   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.759  -6.672   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.823  -5.559   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.392  -4.080   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.457  -2.968   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       9.953  -3.333   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       8.025  -1.489   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.090  -0.377   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.529  -1.124   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.465  -2.236   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.969  -1.871   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.896  -3.715   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.288  -7.603   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.838  -9.042   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.778  -7.303   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.762  -8.461   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.252  -8.160   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -0.763  -9.318   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       2.958  -3.185   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       3.252  -4.696   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   35                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   10                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9    4   11   37                                             
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   37                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   19   30                                             
CONECT   18   17                                                            
CONECT   19   17   20   31                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   30                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   22   17                                                  
CONECT   31   19   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34    2   36                                                  
CONECT   36   35                                                            
CONECT   37   14   10   38                                                  
CONECT   38   37                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   84    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₂H₄₂O₆

Average Mass

522.6820 Da

Monoisotopic Mass

522.29814 Da

IUPAC Name

(1S,3R,6S,7E,9S,11E,13S,16S,17S,18S,20S,21R,22S)-9,17,23-trihydroxy-3,8,12,18,20,22-hexamethyl-26-oxapentacyclo[22.2.1.0^{1,6}.0^{13,22}.0^{16,21}]heptacosa-4,7,11,14,23-pentaene-25,27-dione

Traditional Name

(1S,3R,6S,7E,9S,11E,13S,16S,17S,18S,20S,21R,22S)-9,17,23-trihydroxy-3,8,12,18,20,22-hexamethyl-26-oxapentacyclo[22.2.1.0^{1,6}.0^{13,22}.0^{16,21}]heptacosa-4,7,11,14,23-pentaene-25,27-dione

CAS Registry Number

Not Available

SMILES

C[C@@H]1C[C@@]23OC(=O)C(C2=O)=C(O)[C@@]2(C)[C@@H]4[C@@H](C)C[C@H](C)[C@H](O)[C@H]4C=C[C@H]2\C(C)=C\C[C@H](O)\C(C)=C\[C@@H]3C=C1

InChI Identifier

InChI=1S/C32H42O6/c1-16-7-9-21-14-18(3)24(33)12-8-17(2)23-11-10-22-26(19(4)13-20(5)27(22)34)31(23,6)28(35)25-29(36)32(21,15-16)38-30(25)37/h7-11,14,16,19-24,26-27,33-35H,12-13,15H2,1-6H3/b17-8+,18-14+,28-25?/t16-,19-,20-,21-,22-,23-,24-,26+,27-,31+,32-/m0/s1

InChI Key

OKJZPOMSUURQNQ-DBFCXTANSA-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
Micromonospora harpali	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sesterterpenoids. These are terpenes composed of five consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesterterpenoids

Direct Parent

Sesterterpenoids

Alternative Parents

Substituents

Sesterterpenoid
Macrolide
Gamma butyrolactone
3-furanone
Vinylogous acid
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tetrahydrofuran
Cyclic alcohol
Secondary alcohol
Lactone
Ketone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Polyol
Monocarboxylic acid or derivatives
Enol
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	4.58	ChemAxon
pKa (Strongest Acidic)	3.76	ChemAxon
pKa (Strongest Basic)	-0.64	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	104.06 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	151.2 m³·mol⁻¹	ChemAxon
Polarizability	57.55 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	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

132489967

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Gui C, Zhang S, Zhu X, Ding W, Huang H, Gu YC, Duan Y, Ju J: Antimicrobial Spirotetronate Metabolites from Marine-Derived Micromonospora harpali SCSIO GJ089. J Nat Prod. 2017 May 26;80(5):1594-1603. doi: 10.1021/acs.jnatprod.7b00176. Epub 2017 May 10. [PubMed:28489382 ]
Mehetre GT, J S V, Burkul BB, Desai D, B S, Dharne MS, Dastager SG: Bioactivities and molecular networking-based elucidation of metabolites of potent actinobacterial strains isolated from the Unkeshwar geothermal springs in India. RSC Adv. 2019 Mar 28;9(17):9850-9859. doi: 10.1039/c8ra09449g. eCollection 2019 Mar 22. [PubMed:35520740 ]
LOTUS database [Link]

Showing NP-Card for (1s,3r,6s,7e,9s,11e,13s,16s,17s,18s,20s,21r,22s)-9,17,23-trihydroxy-3,8,12,18,20,22-hexamethyl-26-oxapentacyclo[22.2.1.0¹,⁶.0¹³,²².0¹⁶,²¹]heptacosa-4,7,11,14,23-pentaene-25,27-dione (NP0190092)

MOL for NP0190092 ((1s,3r,6s,7e,9s,11e,13s,16s,17s,18s,20s,21r,22s)-9,17,23-trihydroxy-3,8,12,18,20,22-hexamethyl-26-oxapentacyclo[22.2.1.0¹,⁶.0¹³,²².0¹⁶,²¹]heptacosa-4,7,11,14,23-pentaene-25,27-dione)

3D MOL for NP0190092 ((1s,3r,6s,7e,9s,11e,13s,16s,17s,18s,20s,21r,22s)-9,17,23-trihydroxy-3,8,12,18,20,22-hexamethyl-26-oxapentacyclo[22.2.1.0¹,⁶.0¹³,²².0¹⁶,²¹]heptacosa-4,7,11,14,23-pentaene-25,27-dione)

3D SDF for NP0190092 ((1s,3r,6s,7e,9s,11e,13s,16s,17s,18s,20s,21r,22s)-9,17,23-trihydroxy-3,8,12,18,20,22-hexamethyl-26-oxapentacyclo[22.2.1.0¹,⁶.0¹³,²².0¹⁶,²¹]heptacosa-4,7,11,14,23-pentaene-25,27-dione)

3D-SDF for NP0190092 ((1s,3r,6s,7e,9s,11e,13s,16s,17s,18s,20s,21r,22s)-9,17,23-trihydroxy-3,8,12,18,20,22-hexamethyl-26-oxapentacyclo[22.2.1.0¹,⁶.0¹³,²².0¹⁶,²¹]heptacosa-4,7,11,14,23-pentaene-25,27-dione)

PDB for NP0190092 ((1s,3r,6s,7e,9s,11e,13s,16s,17s,18s,20s,21r,22s)-9,17,23-trihydroxy-3,8,12,18,20,22-hexamethyl-26-oxapentacyclo[22.2.1.0¹,⁶.0¹³,²².0¹⁶,²¹]heptacosa-4,7,11,14,23-pentaene-25,27-dione)

3D PDB for NP0190092 ((1s,3r,6s,7e,9s,11e,13s,16s,17s,18s,20s,21r,22s)-9,17,23-trihydroxy-3,8,12,18,20,22-hexamethyl-26-oxapentacyclo[22.2.1.0¹,⁶.0¹³,²².0¹⁶,²¹]heptacosa-4,7,11,14,23-pentaene-25,27-dione)

SMILES for NP0190092 ((1s,3r,6s,7e,9s,11e,13s,16s,17s,18s,20s,21r,22s)-9,17,23-trihydroxy-3,8,12,18,20,22-hexamethyl-26-oxapentacyclo[22.2.1.0¹,⁶.0¹³,²².0¹⁶,²¹]heptacosa-4,7,11,14,23-pentaene-25,27-dione)

INCHI for NP0190092 ((1s,3r,6s,7e,9s,11e,13s,16s,17s,18s,20s,21r,22s)-9,17,23-trihydroxy-3,8,12,18,20,22-hexamethyl-26-oxapentacyclo[22.2.1.0¹,⁶.0¹³,²².0¹⁶,²¹]heptacosa-4,7,11,14,23-pentaene-25,27-dione)

Structure for NP0190092 ((1s,3r,6s,7e,9s,11e,13s,16s,17s,18s,20s,21r,22s)-9,17,23-trihydroxy-3,8,12,18,20,22-hexamethyl-26-oxapentacyclo[22.2.1.0¹,⁶.0¹³,²².0¹⁶,²¹]heptacosa-4,7,11,14,23-pentaene-25,27-dione)

3D Structure for NP0190092 ((1s,3r,6s,7e,9s,11e,13s,16s,17s,18s,20s,21r,22s)-9,17,23-trihydroxy-3,8,12,18,20,22-hexamethyl-26-oxapentacyclo[22.2.1.0¹,⁶.0¹³,²².0¹⁶,²¹]heptacosa-4,7,11,14,23-pentaene-25,27-dione)