NP-MRD: Showing NP-Card for 1-[4,5,7-trihydroxy-8-(pent-2-en-4-yn-1-yl)oxocan-2-yl]propyl acetate (NP0252620)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-07 16:11:44 UTC

Updated at

2022-09-07 16:11:44 UTC

NP-MRD ID

NP0252620

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1-[4,5,7-trihydroxy-8-(pent-2-en-4-yn-1-yl)oxocan-2-yl]propyl acetate

Description

1-[4,5,7-Trihydroxy-8-(pent-2-en-4-yn-1-yl)oxocan-2-yl]propyl acetate belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group). 1-[4,5,7-trihydroxy-8-(pent-2-en-4-yn-1-yl)oxocan-2-yl]propyl acetate is found in Dolabella auricularia. 1-[4,5,7-Trihydroxy-8-(pent-2-en-4-yn-1-yl)oxocan-2-yl]propyl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 49 49  0  0  0  0  0  0  0  0999 V2000
    4.9432    3.8890    2.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9317    3.2253    2.0379 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7316    2.4133    2.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7275    1.1542    1.6676 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4694    0.3976    1.7374 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9969   -0.1105    0.3779 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1889   -0.7460    0.5611 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0512   -0.8191   -0.4696 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4453   -0.2715   -0.1124 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0892   -1.1798    0.9119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3558   -1.1422    2.2370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4125    1.0565    0.2697 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0708    2.0018   -0.4996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0834    3.4459   -0.1578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7053    1.6639   -1.5532 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6656   -0.2162   -1.7615 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4892   -0.7756   -2.4717 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2327   -0.8196   -3.8671 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9339   -2.1407   -2.0859 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1027   -3.0772   -2.3089 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5485   -2.2836   -0.7483 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0952   -1.0186   -0.1435 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9195   -1.4519    0.9253 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8273    4.4671    1.9657 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8374    2.9009    2.4575 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6310    0.7300    1.3035 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6959   -0.5386    2.3262 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6722    0.9095    2.2843 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9227    0.8205   -0.2435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2765   -1.9114   -0.6604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0367   -0.3757   -1.0417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1275   -0.8374    1.0772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1024   -2.2212    0.5770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4512   -1.7574    2.2487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1524   -0.0955    2.5597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0562   -1.6040    2.9909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0988    3.5458    0.9612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9616    3.9542   -0.6044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1276    3.8684   -0.5648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5338    0.9020   -1.6621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5700   -0.2962   -2.4390 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3901   -0.1017   -2.4006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7360   -0.6831   -4.0346 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7152   -2.4424   -2.8491 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2105   -3.9140   -1.8529 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8687   -2.7362    0.0270 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4177   -3.0072   -0.7835 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7765   -0.5104   -0.8470 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4170   -2.2609    0.5833 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 10  1  0
 10  9  1  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
  9  8  1  0
  8 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 22  6  1  0
  6  5  1  0
  5  4  1  0
  4  3  2  0
  3  2  1  0
  2  1  3  0
  6  7  1  0
  7  8  1  0
 11 34  1  0
 11 35  1  0
 11 36  1  0
 10 32  1  0
 10 33  1  0
  9 31  1  6
 14 37  1  0
 14 38  1  0
 14 39  1  0
  8 30  1  6
 16 40  1  0
 16 41  1  0
 17 42  1  6
 18 43  1  0
 19 44  1  6
 20 45  1  0
 21 46  1  0
 21 47  1  0
 22 48  1  6
 23 49  1  0
  6 29  1  6
  5 27  1  0
  5 28  1  0
  4 26  1  0
  3 25  1  0
  1 24  1  0
M  END


  Mrv1533004181503362D          

 23 23  0  0  0  0            999 V2000
    0.9821   -0.1081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2676   -0.5206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2676   -1.3456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9821   -1.7581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6966   -1.3456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4111   -1.7581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6966   -0.5206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4468   -1.7581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3391   -2.5760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8414   -3.2305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4289   -3.9450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6593   -3.3382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8728   -4.1351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3138   -2.8360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4215   -2.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2184   -1.8045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9193   -1.3635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3318   -0.6490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1568   -0.6490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5693    0.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3943    0.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2193    0.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1013   -1.2558    0.0000 O   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  2  0  0  0  0
  5  7  1  0  0  0  0
  3  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
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 18  1  4  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  3  0  0  0  0
 17 23  1  0  0  0  0
  8 23  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0252620

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(OC(C)=O)C1CC(O)C(O)CC(O)C(CC=CC#C)O1

> <INCHI_IDENTIFIER>
InChI=1S/C17H26O6/c1-4-6-7-8-16-14(21)9-12(19)13(20)10-17(23-16)15(5-2)22-11(3)18/h1,6-7,12-17,19-21H,5,8-10H2,2-3H3

> <INCHI_KEY>
UHTQHKGBBZCSIL-UHFFFAOYSA-N

> <FORMULA>
C17H26O6

> <MOLECULAR_WEIGHT>
326.389

> <EXACT_MASS>
326.172938557

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
34.796001206670226

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[4,5,7-trihydroxy-8-(pent-2-en-4-yn-1-yl)oxocan-2-yl]propyl acetate

> <ALOGPS_LOGP>
0.48

> <JCHEM_LOGP>
0.03555402599999996

> <ALOGPS_LOGS>
-3.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.300398256395756

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.634461102094765

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1849556360004323

> <JCHEM_POLAR_SURFACE_AREA>
96.22000000000001

> <JCHEM_REFRACTIVITY>
85.04260000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.17e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[4,5,7-trihydroxy-8-(pent-2-en-4-yn-1-yl)oxocan-2-yl]propyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 18-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   18-APR-15         0                                  
HETATM    1  C   UNK     0       1.833  -0.202   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.500  -0.972   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.500  -2.512   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       1.833  -3.282   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       3.167  -2.512   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       4.501  -3.282   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       3.167  -0.972   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.834  -3.282   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.633  -4.809   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.571  -6.030   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -0.801  -7.364   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -3.097  -6.231   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -3.496  -7.719   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -4.319  -5.294   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.520  -3.767   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -6.008  -3.368   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -3.583  -2.545   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.353  -1.212   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.893  -1.212   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -6.663   0.122   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -8.203   0.122   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -9.743   0.122   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -2.056  -2.344   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5                                                            
CONECT    8    3    9   23                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   23                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21                                                            
CONECT   23   17    8                                                       
MASTER        0    0    0    0    0    0    0    0   23    0   46    0
END

View in JSmol

Synonyms

Value	Source
1-[4,5,7-Trihydroxy-8-(pent-2-en-4-yn-1-yl)oxocan-2-yl]propyl acetic acid	Generator

Chemical Formula

C₁₇H₂₆O₆

Average Mass

326.3890 Da

Monoisotopic Mass

326.17294 Da

IUPAC Name

1-[4,5,7-trihydroxy-8-(pent-2-en-4-yn-1-yl)oxocan-2-yl]propyl acetate

Traditional Name

1-[4,5,7-trihydroxy-8-(pent-2-en-4-yn-1-yl)oxocan-2-yl]propyl acetate

CAS Registry Number

Not Available

SMILES

CCC(OC(C)=O)C1CC(O)C(O)CC(O)C(CC=CC#C)O1

InChI Identifier

InChI=1S/C17H26O6/c1-4-6-7-8-16-14(21)9-12(19)13(20)10-17(23-16)15(5-2)22-11(3)18/h1,6-7,12-17,19-21H,5,8-10H2,2-3H3

InChI Key

UHTQHKGBBZCSIL-UHFFFAOYSA-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
Dolabella auricularia	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group).

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Carboxylic acid derivatives

Direct Parent

Carboxylic acid esters

Alternative Parents

Substituents

Carboxylic acid ester
Secondary alcohol
Dialkyl ether
Ether
Monocarboxylic acid or derivatives
Polyol
Acetylide
Organoheterocyclic compound
Oxacycle
Organooxygen compound
Organic oxygen compound
Alcohol
Carbonyl group
Hydrocarbon derivative
Organic oxide
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	0.48	ALOGPS
logP	0.036	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	13.63	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	96.22 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	85.04 m³·mol⁻¹	ChemAxon
Polarizability	34.8 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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

74052374

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 1-[4,5,7-trihydroxy-8-(pent-2-en-4-yn-1-yl)oxocan-2-yl]propyl acetate (NP0252620)

MOL for NP0252620 (1-[4,5,7-trihydroxy-8-(pent-2-en-4-yn-1-yl)oxocan-2-yl]propyl acetate)

3D MOL for NP0252620 (1-[4,5,7-trihydroxy-8-(pent-2-en-4-yn-1-yl)oxocan-2-yl]propyl acetate)

3D SDF for NP0252620 (1-[4,5,7-trihydroxy-8-(pent-2-en-4-yn-1-yl)oxocan-2-yl]propyl acetate)

3D-SDF for NP0252620 (1-[4,5,7-trihydroxy-8-(pent-2-en-4-yn-1-yl)oxocan-2-yl]propyl acetate)

PDB for NP0252620 (1-[4,5,7-trihydroxy-8-(pent-2-en-4-yn-1-yl)oxocan-2-yl]propyl acetate)

3D PDB for NP0252620 (1-[4,5,7-trihydroxy-8-(pent-2-en-4-yn-1-yl)oxocan-2-yl]propyl acetate)

SMILES for NP0252620 (1-[4,5,7-trihydroxy-8-(pent-2-en-4-yn-1-yl)oxocan-2-yl]propyl acetate)

INCHI for NP0252620 (1-[4,5,7-trihydroxy-8-(pent-2-en-4-yn-1-yl)oxocan-2-yl]propyl acetate)

Structure for NP0252620 (1-[4,5,7-trihydroxy-8-(pent-2-en-4-yn-1-yl)oxocan-2-yl]propyl acetate)

3D Structure for NP0252620 (1-[4,5,7-trihydroxy-8-(pent-2-en-4-yn-1-yl)oxocan-2-yl]propyl acetate)