NP-MRD: Showing NP-Card for (1r,16s,27s,31r)-6,16,24-trihydroxy-8,22-bis(hydroxymethyl)-3,27,29-trimethyl-11,15,19-trioxaoctacyclo[14.14.1.0²,¹⁴.0⁴,¹².0⁵,¹⁰.0¹⁸,²⁶.0²⁰,²⁵.0²⁷,³¹]hentriaconta-2,4(12),5(10),6,8,13,18(26),20,22,24,29-undecaen-17-one (NP0242930)

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Record Information

Version

2.0

Created at

2022-09-07 03:22:24 UTC

Updated at

2022-09-07 03:22:24 UTC

NP-MRD ID

NP0242930

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,16s,27s,31r)-6,16,24-trihydroxy-8,22-bis(hydroxymethyl)-3,27,29-trimethyl-11,15,19-trioxaoctacyclo[14.14.1.0²,¹⁴.0⁴,¹².0⁵,¹⁰.0¹⁸,²⁶.0²⁰,²⁵.0²⁷,³¹]hentriaconta-2,4(12),5(10),6,8,13,18(26),20,22,24,29-undecaen-17-one

Description

Asticolorin C belongs to the class of organic compounds known as xanthenes. These are polycyclic aromatic compounds containing a xanthene moiety, which consists of two benzene rings joined to each other by a pyran ring. (1r,16s,27s,31r)-6,16,24-trihydroxy-8,22-bis(hydroxymethyl)-3,27,29-trimethyl-11,15,19-trioxaoctacyclo[14.14.1.0²,¹⁴.0⁴,¹².0⁵,¹⁰.0¹⁸,²⁶.0²⁰,²⁵.0²⁷,³¹]hentriaconta-2,4(12),5(10),6,8,13,18(26),20,22,24,29-undecaen-17-one is found in Aspergillus multicolor. Based on a literature review very few articles have been published on Asticolorin C.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072205222D          

 42 49  0  0  1  0            999 V2000
    3.2414    4.9320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2414    4.1070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9559    3.6945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9559    2.8695    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6704    2.4570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6704    1.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3848    1.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0993    1.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8839    1.3770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3689    2.0445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1893    2.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5249    2.8844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3454    2.9706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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 42 39  1  1  0  0  0
  4 42  1  0  0  0  0
 23 42  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309072205222D          

 42 49  0  0  1  0            999 V2000
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   -0.2775    2.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6131    2.8844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4336    2.9706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9185    2.3032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1282    3.5518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6923    3.4656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1772    4.1330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0279    2.7119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8125    2.4570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5270    2.8695    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8125    3.2820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5270    3.6945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2414    2.4570    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  4  3  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 10 18  2  0  0  0  0
 18 19  1  0  0  0  0
  8 19  2  0  0  0  0
 19 20  1  0  0  0  0
  5 20  2  0  0  0  0
 20 21  1  0  0  0  0
  6 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  1  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  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  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 31 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 29 37  1  0  0  0  0
 37 38  1  0  0  0  0
 27 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  6  0  0  0
 39 41  1  0  0  0  0
  2 41  1  0  0  0  0
 42 39  1  1  0  0  0
  4 42  1  0  0  0  0
 23 42  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0242930

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1=C[C@@H]2[C@@H]3[C@](C)(C1)C1=C(OC4=CC(CO)=CC(O)=C14)C(=O)[C@@]3(O)OC1=CC3=C(C4=C(O3)C=C(CO)C=C4O)C(C)=C21

> <INCHI_IDENTIFIER>
InChI=1S/C33H28O9/c1-13-4-17-24-14(2)25-22(40-20-7-15(11-34)5-18(36)26(20)25)9-23(24)42-33(39)30(17)32(3,10-13)28-27-19(37)6-16(12-35)8-21(27)41-29(28)31(33)38/h4-9,17,30,34-37,39H,10-12H2,1-3H3/t17-,30+,32+,33-/m0/s1

> <INCHI_KEY>
XVQCWVVYGNETPD-AYBPZWEFSA-N

> <FORMULA>
C33H28O9

> <MOLECULAR_WEIGHT>
568.578

> <EXACT_MASS>
568.173332482

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_POLARIZABILITY>
62.07628165009267

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,16S,27S,31R)-6,16,24-trihydroxy-8,22-bis(hydroxymethyl)-3,27,29-trimethyl-11,15,19-trioxaoctacyclo[14.14.1.0^{2,14}.0^{4,12}.0^{5,10}.0^{18,26}.0^{20,25}.0^{27,31}]hentriaconta-2,4(12),5(10),6,8,13,18(26),20,22,24,29-undecaen-17-one

> <JCHEM_LOGP>
3.9275491643333336

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.528475595927876

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.595320300881509

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6607907593350646

> <JCHEM_POLAR_SURFACE_AREA>
153.73000000000002

> <JCHEM_REFRACTIVITY>
153.0779

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,16S,27S,31R)-6,16,24-trihydroxy-8,22-bis(hydroxymethyl)-3,27,29-trimethyl-11,15,19-trioxaoctacyclo[14.14.1.0^{2,14}.0^{4,12}.0^{5,10}.0^{18,26}.0^{20,25}.0^{27,31}]hentriaconta-2,4(12),5(10),6,8,13,18(26),20,22,24,29-undecaen-17-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0       6.051   9.206   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.051   7.666   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.384   6.896   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.384   5.356   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.718   4.586   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.718   3.046   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.052   2.276   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.385   3.046   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      12.850   2.570   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      13.755   3.816   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      15.287   3.977   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      15.913   5.384   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      17.445   5.545   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      18.071   6.952   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      15.008   6.630   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      13.476   6.469   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      12.571   7.715   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      12.850   5.062   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      11.385   4.586   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.052   5.356   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.052   6.896   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       7.384   2.276   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       6.051   3.046   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       6.051   1.506   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       4.717   2.276   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       4.717   0.736   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       3.383   3.046   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       1.919   2.570   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       1.013   3.816   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.518   3.977   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.144   5.384   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.676   5.545   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -3.581   4.299   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -0.239   6.630   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.292   6.469   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       2.197   7.715   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       1.919   5.062   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       3.383   4.586   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       4.717   5.356   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       3.383   6.126   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       4.717   6.896   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       6.051   4.586   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   41                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   42                                                  
CONECT    5    4    6   20                                                  
CONECT    6    5    7   22                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   19                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   18                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   15                                                  
CONECT   13   12   14                                                       
CONECT   14   13                                                            
CONECT   15   12   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   10   19                                                  
CONECT   19   18    8   20                                                  
CONECT   20   19    5   21                                                  
CONECT   21   20                                                            
CONECT   22    6   23                                                       
CONECT   23   22   24   25   42                                             
CONECT   24   23                                                            
CONECT   25   23   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   38                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   37                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   34                                                  
CONECT   32   31   33                                                       
CONECT   33   32                                                            
CONECT   34   31   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   29   38                                                  
CONECT   38   37   27   39                                                  
CONECT   39   38   40   41   42                                             
CONECT   40   39                                                            
CONECT   41   39    2                                                       
CONECT   42   39    4   23                                                  
MASTER        0    0    0    0    0    0    0    0   42    0   98    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₃H₂₈O₉

Average Mass

568.5780 Da

Monoisotopic Mass

568.17333 Da

IUPAC Name

(1R,16S,27S,31R)-6,16,24-trihydroxy-8,22-bis(hydroxymethyl)-3,27,29-trimethyl-11,15,19-trioxaoctacyclo[14.14.1.0^{2,14}.0^{4,12}.0^{5,10}.0^{18,26}.0^{20,25}.0^{27,31}]hentriaconta-2,4(12),5(10),6,8,13,18(26),20,22,24,29-undecaen-17-one

Traditional Name

CAS Registry Number

Not Available

SMILES

CC1=C[C@@H]2[C@@H]3[C@](C)(C1)C1=C(OC4=CC(CO)=CC(O)=C14)C(=O)[C@@]3(O)OC1=CC3=C(C4=C(O3)C=C(CO)C=C4O)C(C)=C21

InChI Identifier

InChI=1S/C33H28O9/c1-13-4-17-24-14(2)25-22(40-20-7-15(11-34)5-18(36)26(20)25)9-23(24)42-33(39)30(17)32(3,10-13)28-27-19(37)6-16(12-35)8-21(27)41-29(28)31(33)38/h4-9,17,30,34-37,39H,10-12H2,1-3H3/t17-,30+,32+,33-/m0/s1

InChI Key

XVQCWVVYGNETPD-AYBPZWEFSA-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
Aspergillus multicolor	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as xanthenes. These are polycyclic aromatic compounds containing a xanthene moiety, which consists of two benzene rings joined to each other by a pyran ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

Xanthenes

Alternative Parents

Substituents

Xanthene
Dibenzofuran
Naphthofuran
Benzofuran
Aryl alkyl ketone
Aryl ketone
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Benzenoid
Furan
Heteroaromatic compound
Ketone
Hemiacetal
Polyol
Oxacycle
Primary alcohol
Organooxygen compound
Hydrocarbon derivative
Alcohol
Organic oxide
Organic oxygen compound
Aromatic alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic 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	3.93	ChemAxon
pKa (Strongest Acidic)	7.6	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	153.73 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	153.08 m³·mol⁻¹	ChemAxon
Polarizability	62.08 Å³	ChemAxon
Number of Rings	8	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

C00055145

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

101982328

PDB ID

Not Available

ChEBI ID

169581

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1r,16s,27s,31r)-6,16,24-trihydroxy-8,22-bis(hydroxymethyl)-3,27,29-trimethyl-11,15,19-trioxaoctacyclo[14.14.1.0²,¹⁴.0⁴,¹².0⁵,¹⁰.0¹⁸,²⁶.0²⁰,²⁵.0²⁷,³¹]hentriaconta-2,4(12),5(10),6,8,13,18(26),20,22,24,29-undecaen-17-one (NP0242930)

MOL for NP0242930 ((1r,16s,27s,31r)-6,16,24-trihydroxy-8,22-bis(hydroxymethyl)-3,27,29-trimethyl-11,15,19-trioxaoctacyclo[14.14.1.0²,¹⁴.0⁴,¹².0⁵,¹⁰.0¹⁸,²⁶.0²⁰,²⁵.0²⁷,³¹]hentriaconta-2,4(12),5(10),6,8,13,18(26),20,22,24,29-undecaen-17-one)

3D MOL for NP0242930 ((1r,16s,27s,31r)-6,16,24-trihydroxy-8,22-bis(hydroxymethyl)-3,27,29-trimethyl-11,15,19-trioxaoctacyclo[14.14.1.0²,¹⁴.0⁴,¹².0⁵,¹⁰.0¹⁸,²⁶.0²⁰,²⁵.0²⁷,³¹]hentriaconta-2,4(12),5(10),6,8,13,18(26),20,22,24,29-undecaen-17-one)

3D SDF for NP0242930 ((1r,16s,27s,31r)-6,16,24-trihydroxy-8,22-bis(hydroxymethyl)-3,27,29-trimethyl-11,15,19-trioxaoctacyclo[14.14.1.0²,¹⁴.0⁴,¹².0⁵,¹⁰.0¹⁸,²⁶.0²⁰,²⁵.0²⁷,³¹]hentriaconta-2,4(12),5(10),6,8,13,18(26),20,22,24,29-undecaen-17-one)

3D-SDF for NP0242930 ((1r,16s,27s,31r)-6,16,24-trihydroxy-8,22-bis(hydroxymethyl)-3,27,29-trimethyl-11,15,19-trioxaoctacyclo[14.14.1.0²,¹⁴.0⁴,¹².0⁵,¹⁰.0¹⁸,²⁶.0²⁰,²⁵.0²⁷,³¹]hentriaconta-2,4(12),5(10),6,8,13,18(26),20,22,24,29-undecaen-17-one)

PDB for NP0242930 ((1r,16s,27s,31r)-6,16,24-trihydroxy-8,22-bis(hydroxymethyl)-3,27,29-trimethyl-11,15,19-trioxaoctacyclo[14.14.1.0²,¹⁴.0⁴,¹².0⁵,¹⁰.0¹⁸,²⁶.0²⁰,²⁵.0²⁷,³¹]hentriaconta-2,4(12),5(10),6,8,13,18(26),20,22,24,29-undecaen-17-one)

3D PDB for NP0242930 ((1r,16s,27s,31r)-6,16,24-trihydroxy-8,22-bis(hydroxymethyl)-3,27,29-trimethyl-11,15,19-trioxaoctacyclo[14.14.1.0²,¹⁴.0⁴,¹².0⁵,¹⁰.0¹⁸,²⁶.0²⁰,²⁵.0²⁷,³¹]hentriaconta-2,4(12),5(10),6,8,13,18(26),20,22,24,29-undecaen-17-one)

SMILES for NP0242930 ((1r,16s,27s,31r)-6,16,24-trihydroxy-8,22-bis(hydroxymethyl)-3,27,29-trimethyl-11,15,19-trioxaoctacyclo[14.14.1.0²,¹⁴.0⁴,¹².0⁵,¹⁰.0¹⁸,²⁶.0²⁰,²⁵.0²⁷,³¹]hentriaconta-2,4(12),5(10),6,8,13,18(26),20,22,24,29-undecaen-17-one)

INCHI for NP0242930 ((1r,16s,27s,31r)-6,16,24-trihydroxy-8,22-bis(hydroxymethyl)-3,27,29-trimethyl-11,15,19-trioxaoctacyclo[14.14.1.0²,¹⁴.0⁴,¹².0⁵,¹⁰.0¹⁸,²⁶.0²⁰,²⁵.0²⁷,³¹]hentriaconta-2,4(12),5(10),6,8,13,18(26),20,22,24,29-undecaen-17-one)

Structure for NP0242930 ((1r,16s,27s,31r)-6,16,24-trihydroxy-8,22-bis(hydroxymethyl)-3,27,29-trimethyl-11,15,19-trioxaoctacyclo[14.14.1.0²,¹⁴.0⁴,¹².0⁵,¹⁰.0¹⁸,²⁶.0²⁰,²⁵.0²⁷,³¹]hentriaconta-2,4(12),5(10),6,8,13,18(26),20,22,24,29-undecaen-17-one)

3D Structure for NP0242930 ((1r,16s,27s,31r)-6,16,24-trihydroxy-8,22-bis(hydroxymethyl)-3,27,29-trimethyl-11,15,19-trioxaoctacyclo[14.14.1.0²,¹⁴.0⁴,¹².0⁵,¹⁰.0¹⁸,²⁶.0²⁰,²⁵.0²⁷,³¹]hentriaconta-2,4(12),5(10),6,8,13,18(26),20,22,24,29-undecaen-17-one)