NP-MRD: Showing NP-Card for 8-Acetylcaespitol (NP0078263)

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Record Information

Version

2.0

Created at

2022-04-28 23:21:39 UTC

Updated at

2022-04-28 23:21:40 UTC

NP-MRD ID

NP0078263

Secondary Accession Numbers

None

Natural Product Identification

Common Name

8-Acetylcaespitol

Description

8-Acetylcaespitol belongs to the class of organic compounds known as cyclohexyl halides. These are organohalogen compounds containing a monocyclic cyclohexane moiety that is substituted at one or more positions by an halogen atom. 8-Acetylcaespitol is found in Aplysia dactylomela. 8-Acetylcaespitol was first documented in 2005 (PMID: 16309323). Based on a literature review very few articles have been published on 8-Acetylcaespitol.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 50 51  0  0  0  0  0  0  0  0999 V2000
   -2.5697    3.4107    0.7319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7224    2.7321   -0.3020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0510    3.3485   -1.1372 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7128    1.3709   -0.2949 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9848    0.5264   -1.1730 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0944   -0.2820   -1.8912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9819   -0.7277   -0.7355 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3805   -1.8686   -1.4429 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.2109   -1.5028    0.2720 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2267   -2.9604   -0.1755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0764   -1.4945    1.5498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9984   -1.0454    0.6464 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2099   -0.4277   -0.2972 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5275   -1.4361   -1.1567 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8418    0.3564    0.4577 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5854   -0.5467    1.3985 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0437   -0.6199    1.2853 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7587    0.5641    0.7453 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5425    0.2406   -0.5114 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9558    1.2251    1.9155 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8284    1.7114    0.4098 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7680    3.1226   -0.4682 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.7750    1.0660   -0.5075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0723    3.4098    1.7192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4935    2.8065    0.8458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8093    4.4146    0.3504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3560    1.0308   -1.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6777   -1.1156   -2.4550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6683    0.4440   -2.4825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4613    0.1881   -0.3193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1878   -3.0231   -1.2877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4944   -3.5790    0.3427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2337   -3.4069    0.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5102   -1.9277    2.4026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3988   -0.4535    1.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9779   -2.0742    1.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5826   -1.4884   -0.8938 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3482   -1.1871   -2.2249 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1278   -2.4733   -1.0294 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3662    1.1604    1.0543 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3192   -0.2757    2.4645 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1683   -1.5699    1.2797 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3861   -1.5139    0.6812 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4930   -0.8328    2.3033 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1290   -0.6767   -1.0153 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5985    1.0928   -1.2020 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5833   -0.0294   -0.2309 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3464    2.0225    1.3595 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2185    1.8931   -0.9776 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2677    0.4016   -1.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  6
  9 11  1  0
  9 12  1  0
 12 13  1  0
 13 14  1  6
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  1
 18 21  1  0
 21 22  1  0
 21 23  1  0
 13  5  1  0
 23 15  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  5 27  1  6
  6 28  1  0
  6 29  1  0
  7 30  1  1
 10 31  1  0
 10 32  1  0
 10 33  1  0
 11 34  1  0
 11 35  1  0
 11 36  1  0
 14 37  1  0
 14 38  1  0
 14 39  1  0
 15 40  1  1
 16 41  1  0
 16 42  1  0
 17 43  1  0
 17 44  1  0
 19 45  1  0
 19 46  1  0
 19 47  1  0
 21 48  1  1
 23 49  1  0
 23 50  1  0
M  END


  Mrv1652304292201212D          

 23 24  0  0  1  0            999 V2000
    1.0416   -1.5534    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0416   -2.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3272   -2.7909    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3873   -2.3784    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3873   -1.5534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3272   -1.1409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0602   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8245   -3.0781    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4372   -3.8065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8744   -4.5061    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6989   -4.4774    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0862   -3.7489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6490   -3.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7564   -5.3003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4133   -4.8899    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4871   -5.2346    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2118   -2.4072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3272   -3.6159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0416   -4.0284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7561   -3.6159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0416   -4.8534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7561   -1.1409    0.0000 Br  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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  4  9  1  1  0  0  0
  9 10  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  9 14  1  0  0  0  0
 12 15  1  6  0  0  0
 12 16  1  1  0  0  0
 11 17  1  6  0  0  0
  4 18  1  6  0  0  0
  3 19  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
  1 23  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0078263

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)O[C@@H]1C[C@@H](Br)C(C)(C)O[C@]1(C)[C@H]1CC[C@](C)(Cl)[C@@H](Br)C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H27Br2ClO3/c1-10(21)22-14-9-12(18)15(2,3)23-17(14,5)11-6-7-16(4,20)13(19)8-11/h11-14H,6-9H2,1-5H3/t11-,12+,13-,14+,16-,17+/m0/s1

> <INCHI_KEY>
PVGGMHHFCWKSQT-BUJMLFLGSA-N

> <FORMULA>
C17H27Br2ClO3

> <MOLECULAR_WEIGHT>
474.66

> <EXACT_MASS>
472.001548

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
41.68524791595901

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,3R,5R)-5-bromo-2-[(1S,3S,4S)-3-bromo-4-chloro-4-methylcyclohexyl]-2,6,6-trimethyloxan-3-yl acetate

> <ALOGPS_LOGP>
5.83

> <JCHEM_LOGP>
4.598939084333331

> <ALOGPS_LOGS>
-6.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.231348890724159

> <JCHEM_POLAR_SURFACE_AREA>
35.53

> <JCHEM_REFRACTIVITY>
98.88500000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.19e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,5R)-5-bromo-2-[(1S,3S,4S)-3-bromo-4-chloro-4-methylcyclohexyl]-2,6,6-trimethyloxan-3-yl acetate

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  C   UNK     0       1.944  -2.900   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.944  -4.440   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.611  -5.210   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.723  -4.440   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -0.723  -2.900   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       0.611  -2.130   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.112  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.539  -5.746   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.816  -7.105   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.632  -8.411   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.171  -8.358   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.894  -6.998   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.078  -5.692   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.279  -9.894   0.000  0.00  0.00           C+0
HETATM   16 Cl   UNK     0      -4.505  -9.128   0.000  0.00  0.00          Cl+0
HETATM   17 Br   UNK     0      -0.909  -9.771   0.000  0.00  0.00          Br+0
HETATM   18  C   UNK     0      -2.262  -4.493   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       0.611  -6.750   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       1.944  -7.520   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       3.278  -6.750   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       1.944  -9.060   0.000  0.00  0.00           C+0
HETATM   23 Br   UNK     0       3.278  -2.130   0.000  0.00  0.00          Br+0
CONECT    1    2    6   23                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4   19                                                  
CONECT    4    3    5    9   18                                             
CONECT    5    4    6                                                       
CONECT    6    5    1    7    8                                             
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    4   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   17                                                  
CONECT   12   11   13   15   16                                             
CONECT   13   12   14                                                       
CONECT   14   13    9                                                       
CONECT   15   12                                                            
CONECT   16   12                                                            
CONECT   17   11                                                            
CONECT   18    4                                                            
CONECT   19    3   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23    1                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   48    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₇H₂₇Br₂ClO₃

Average Mass

474.6600 Da

Monoisotopic Mass

472.00155 Da

IUPAC Name

(2R,3R,5R)-5-bromo-2-[(1S,3S,4S)-3-bromo-4-chloro-4-methylcyclohexyl]-2,6,6-trimethyloxan-3-yl acetate

Traditional Name

(2R,3R,5R)-5-bromo-2-[(1S,3S,4S)-3-bromo-4-chloro-4-methylcyclohexyl]-2,6,6-trimethyloxan-3-yl acetate

CAS Registry Number

Not Available

SMILES

CC(=O)O[C@@H]1C[C@@H](Br)C(C)(C)O[C@]1(C)[C@H]1CC[C@](C)(Cl)[C@@H](Br)C1

InChI Identifier

InChI=1S/C17H27Br2ClO3/c1-10(21)22-14-9-12(18)15(2,3)23-17(14,5)11-6-7-16(4,20)13(19)8-11/h11-14H,6-9H2,1-5H3/t11-,12+,13-,14+,16-,17+/m0/s1

InChI Key

PVGGMHHFCWKSQT-BUJMLFLGSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Aplysia dactylomela	Animalia	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cyclohexyl halides. These are organohalogen compounds containing a monocyclic cyclohexane moiety that is substituted at one or more positions by an halogen atom.

Kingdom

Organic compounds

Super Class

Organohalogen compounds

Class

Alkyl halides

Sub Class

Cyclohexyl halides

Direct Parent

Cyclohexyl halides

Alternative Parents

Substituents

Cyclohexyl halide
Oxane
Carboxylic acid ester
Carboxylic acid derivative
Dialkyl ether
Ether
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Oxacycle
Organobromide
Carbonyl group
Alkyl chloride
Alkyl bromide
Organochloride
Organooxygen compound
Organic oxide
Organic oxygen compound
Hydrocarbon derivative
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic 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	5.83	ALOGPS
logP	4.6	ChemAxon
logS	-6.6	ALOGPS
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	35.53 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	98.88 m³·mol⁻¹	ChemAxon
Polarizability	41.69 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	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

C00042179

Chemspider ID

10349569

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

23244756

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Dias T, Brito I, Moujir L, Paiz N, Darias J, Cueto M: Cytotoxic sesquiterpenes from Aplysia dactylomela. J Nat Prod. 2005 Nov;68(11):1677-9. doi: 10.1021/np050240y. [PubMed:16309323 ]

Showing NP-Card for 8-Acetylcaespitol (NP0078263)

MOL for NP0078263 (8-Acetylcaespitol)

3D MOL for NP0078263 (8-Acetylcaespitol)

3D SDF for NP0078263 (8-Acetylcaespitol)

3D-SDF for NP0078263 (8-Acetylcaespitol)

PDB for NP0078263 (8-Acetylcaespitol)

3D PDB for NP0078263 (8-Acetylcaespitol)

SMILES for NP0078263 (8-Acetylcaespitol)

INCHI for NP0078263 (8-Acetylcaespitol)

Structure for NP0078263 (8-Acetylcaespitol)

3D Structure for NP0078263 (8-Acetylcaespitol)