NP-MRD: Showing NP-Card for (1s,2r,4r,5s,6s,10s,11s,14r)-4,5,14-trihydroxy-2,6-dimethyl-8,12-dioxatetracyclo[9.3.1.0¹,⁵.0⁶,¹⁰]pentadecane-9,13-dione (NP0158201)

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Record Information

Version

2.0

Created at

2022-09-02 15:44:34 UTC

Updated at

2022-09-02 15:44:34 UTC

NP-MRD ID

NP0158201

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,2r,4r,5s,6s,10s,11s,14r)-4,5,14-trihydroxy-2,6-dimethyl-8,12-dioxatetracyclo[9.3.1.0¹,⁵.0⁶,¹⁰]pentadecane-9,13-dione

Description

(1S,2R,4R,5S,6S,10S,11S,14R)-4,5,14-trihydroxy-2,6-dimethyl-8,12-dioxatetracyclo[9.3.1.0¹,⁵.0⁶,¹⁰]Pentadecane-9,13-dione belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring. (1s,2r,4r,5s,6s,10s,11s,14r)-4,5,14-trihydroxy-2,6-dimethyl-8,12-dioxatetracyclo[9.3.1.0¹,⁵.0⁶,¹⁰]pentadecane-9,13-dione is found in Illicium anisatum. Based on a literature review very few articles have been published on (1S,2R,4R,5S,6S,10S,11S,14R)-4,5,14-trihydroxy-2,6-dimethyl-8,12-dioxatetracyclo[9.3.1.0¹,⁵.0⁶,¹⁰]Pentadecane-9,13-dione.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 42 45  0  0  0  0  0  0  0  0999 V2000
    3.2002    0.1204    1.1294 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7618   -0.3504    1.1654 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8004   -1.6453    0.3337 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7001   -1.5072   -0.7204 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0405   -2.7361   -0.8427 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1913   -0.6221    0.0786 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3155   -1.4439    1.2508 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6008   -0.4931   -0.2579 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5738   -1.4356    0.3724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8653   -0.6278   -1.7747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9783    0.1590   -2.0499 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2601    1.0491   -1.0515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2454    1.8412   -0.9346 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1849    0.9482   -0.0685 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0437    1.7359   -0.1144 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2554    1.2953    1.1479 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7464    0.4424    0.4824 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3839    1.4496   -0.4105 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5709    1.1158   -1.7197 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8738    2.8816   -0.2497 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6012    3.8920   -0.0799 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5663    2.9888   -0.3103 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7569   -0.6801    1.7177 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6671    0.0204    0.1314 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3939    1.0388    1.6659 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6042   -0.5520    2.2420 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5732   -2.5208    1.0061 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7376   -1.8535   -0.1528 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0692   -1.1285   -1.6650 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6298   -3.5057   -0.7641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3558   -1.0082    2.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2436   -1.7986    1.3735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5921   -0.9995    0.4018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6146   -2.3642   -0.2643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9701   -0.4009   -2.3557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1356   -1.6900   -2.0134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6706    0.9292    0.9468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6486    1.3250   -1.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8909    0.8893    1.9195 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2889    2.1310    1.6335 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4395    1.6078   -0.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3635    1.5027   -2.1251 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  1
  6  8  1  0
  8  9  1  1
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 17 16  1  1
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 20 22  1  0
 17  2  1  0
 17  6  1  0
 14  8  1  0
 22 15  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  1
  3 27  1  0
  3 28  1  0
  4 29  1  6
  5 30  1  0
  7 31  1  0
  9 32  1  0
  9 33  1  0
  9 34  1  0
 10 35  1  0
 10 36  1  0
 14 37  1  1
 15 38  1  6
 16 39  1  0
 16 40  1  0
 18 41  1  1
 19 42  1  0
M  END


  Mrv1652309022217442D          

 22 25  0  0  1  0            999 V2000
    0.2885   -1.4724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9695   -1.0069    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9568   -0.1737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7394    0.0920    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9896    0.8782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2260   -0.5792    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5768    0.1675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0855   -0.5232    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9744    0.2943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6403    0.0874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3924   -0.2515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3025   -1.0716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9131   -1.6264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4948   -1.2395    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0999   -2.0160    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4157   -1.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7646   -1.3307    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4269   -2.1585    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6051   -2.2311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8888   -2.8894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5324   -3.6335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7349   -2.7927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  4  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 14 12  1  6  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  1  0  0  0
 17 16  1  1  0  0  0
  2 17  1  0  0  0  0
  6 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 15 22  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0158201

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1C[C@@H](O)[C@]2(O)[C@]3(C)COC(=O)[C@@H]3[C@@H]3C[C@@]12[C@@H](O)C(=O)O3

> <INCHI_IDENTIFIER>
InChI=1S/C15H20O7/c1-6-3-8(16)15(20)13(2)5-21-11(18)9(13)7-4-14(6,15)10(17)12(19)22-7/h6-10,16-17,20H,3-5H2,1-2H3/t6-,7+,8-,9+,10+,13-,14+,15+/m1/s1

> <INCHI_KEY>
WJDZTXWWVYSJRB-DLJAQLAPSA-N

> <FORMULA>
C15H20O7

> <MOLECULAR_WEIGHT>
312.318

> <EXACT_MASS>
312.120902984

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
29.464178549858236

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,4R,5S,6S,10S,11S,14R)-4,5,14-trihydroxy-2,6-dimethyl-8,12-dioxatetracyclo[9.3.1.0^{1,5}.0^{6,10}]pentadecane-9,13-dione

> <ALOGPS_LOGP>
-0.66

> <JCHEM_LOGP>
-1.2325975560000004

> <ALOGPS_LOGS>
-1.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.092999511845715

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.106707987282611

> <JCHEM_PKA_STRONGEST_BASIC>
-3.258704139620092

> <JCHEM_POLAR_SURFACE_AREA>
113.29

> <JCHEM_REFRACTIVITY>
70.4353

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.79e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,4R,5S,6S,10S,11S,14R)-4,5,14-trihydroxy-2,6-dimethyl-8,12-dioxatetracyclo[9.3.1.0^{1,5}.0^{6,10}]pentadecane-9,13-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0       0.538  -2.749   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.810  -1.879   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.786  -0.324   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.247   0.172   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       3.714   1.639   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       4.155  -1.081   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       4.810   0.313   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       5.760  -0.977   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.552   0.549   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.795   0.163   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       8.199  -0.470   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       8.031  -2.000   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       9.171  -3.036   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       6.524  -2.314   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.787  -3.763   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.509  -3.125   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.294  -2.484   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.663  -4.029   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       1.129  -4.165   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       3.526  -5.394   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       2.860  -6.783   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       5.105  -5.213   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   17                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7    8   17                                             
CONECT    7    6                                                            
CONECT    8    6    9   10   14                                             
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12    8   15                                                  
CONECT   15   14   16   22                                                  
CONECT   16   15   17                                                       
CONECT   17   16    2    6   18                                             
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   15                                                       
MASTER        0    0    0    0    0    0    0    0   22    0   50    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₅H₂₀O₇

Average Mass

312.3180 Da

Monoisotopic Mass

312.12090 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

C[C@@H]1C[C@@H](O)[C@]2(O)[C@]3(C)COC(=O)[C@@H]3[C@@H]3C[C@@]12[C@@H](O)C(=O)O3

InChI Identifier

InChI=1S/C15H20O7/c1-6-3-8(16)15(20)13(2)5-21-11(18)9(13)7-4-14(6,15)10(17)12(19)22-7/h6-10,16-17,20H,3-5H2,1-2H3/t6-,7+,8-,9+,10+,13-,14+,15+/m1/s1

InChI Key

WJDZTXWWVYSJRB-DLJAQLAPSA-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
Illicium anisatum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene lactones

Direct Parent

Terpene lactones

Alternative Parents

Substituents

Terpene lactone
Sesquiterpenoid
Prezizaane sesquiterpenoid
Delta valerolactone
Delta_valerolactone
Dicarboxylic acid or derivatives
Gamma butyrolactone
Oxane
Tetrahydrofuran
Tertiary alcohol
Cyclic alcohol
Secondary alcohol
Lactone
Carboxylic acid ester
Oxacycle
Polyol
Organoheterocyclic compound
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxygen compound
Alcohol
Organic oxide
Organooxygen 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
logP	-0.66	ALOGPS
logS	-1	ALOGPS

External Links

HMDB ID

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DrugBank ID

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Phenol Explorer Compound ID

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FoodDB ID

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KNApSAcK ID

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Chemspider ID

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KEGG Compound ID

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BioCyc ID

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BiGG ID

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Wikipedia Link

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METLIN ID

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PubChem Compound

163046585

PDB ID

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ChEBI ID

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Good Scents ID

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References

General References

LOTUS database [Link]

Showing NP-Card for (1s,2r,4r,5s,6s,10s,11s,14r)-4,5,14-trihydroxy-2,6-dimethyl-8,12-dioxatetracyclo[9.3.1.0¹,⁵.0⁶,¹⁰]pentadecane-9,13-dione (NP0158201)

MOL for NP0158201 ((1s,2r,4r,5s,6s,10s,11s,14r)-4,5,14-trihydroxy-2,6-dimethyl-8,12-dioxatetracyclo[9.3.1.0¹,⁵.0⁶,¹⁰]pentadecane-9,13-dione)

3D MOL for NP0158201 ((1s,2r,4r,5s,6s,10s,11s,14r)-4,5,14-trihydroxy-2,6-dimethyl-8,12-dioxatetracyclo[9.3.1.0¹,⁵.0⁶,¹⁰]pentadecane-9,13-dione)

3D SDF for NP0158201 ((1s,2r,4r,5s,6s,10s,11s,14r)-4,5,14-trihydroxy-2,6-dimethyl-8,12-dioxatetracyclo[9.3.1.0¹,⁵.0⁶,¹⁰]pentadecane-9,13-dione)

3D-SDF for NP0158201 ((1s,2r,4r,5s,6s,10s,11s,14r)-4,5,14-trihydroxy-2,6-dimethyl-8,12-dioxatetracyclo[9.3.1.0¹,⁵.0⁶,¹⁰]pentadecane-9,13-dione)

PDB for NP0158201 ((1s,2r,4r,5s,6s,10s,11s,14r)-4,5,14-trihydroxy-2,6-dimethyl-8,12-dioxatetracyclo[9.3.1.0¹,⁵.0⁶,¹⁰]pentadecane-9,13-dione)

3D PDB for NP0158201 ((1s,2r,4r,5s,6s,10s,11s,14r)-4,5,14-trihydroxy-2,6-dimethyl-8,12-dioxatetracyclo[9.3.1.0¹,⁵.0⁶,¹⁰]pentadecane-9,13-dione)

SMILES for NP0158201 ((1s,2r,4r,5s,6s,10s,11s,14r)-4,5,14-trihydroxy-2,6-dimethyl-8,12-dioxatetracyclo[9.3.1.0¹,⁵.0⁶,¹⁰]pentadecane-9,13-dione)

INCHI for NP0158201 ((1s,2r,4r,5s,6s,10s,11s,14r)-4,5,14-trihydroxy-2,6-dimethyl-8,12-dioxatetracyclo[9.3.1.0¹,⁵.0⁶,¹⁰]pentadecane-9,13-dione)

Structure for NP0158201 ((1s,2r,4r,5s,6s,10s,11s,14r)-4,5,14-trihydroxy-2,6-dimethyl-8,12-dioxatetracyclo[9.3.1.0¹,⁵.0⁶,¹⁰]pentadecane-9,13-dione)

3D Structure for NP0158201 ((1s,2r,4r,5s,6s,10s,11s,14r)-4,5,14-trihydroxy-2,6-dimethyl-8,12-dioxatetracyclo[9.3.1.0¹,⁵.0⁶,¹⁰]pentadecane-9,13-dione)