NP-MRD: Showing NP-Card for (1s,2s,4s,5r,10r,11s,14s,15r,16r,18s)-5-hydroxy-15-[(1s)-1-[(1s,2r,4s,6s)-2-hydroxy-1,6-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl]ethyl]-10,14-dimethyl-9-oxo-3-oxapentacyclo[9.7.0.0²,⁴.0⁵,¹⁰.0¹⁴,¹⁸]octadec-7-en-16-yl acetate (NP0322227)

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Record Information

Version

2.0

Created at

2022-09-12 00:52:47 UTC

Updated at

2022-09-12 00:52:47 UTC

NP-MRD ID

NP0322227

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,2s,4s,5r,10r,11s,14s,15r,16r,18s)-5-hydroxy-15-[(1s)-1-[(1s,2r,4s,6s)-2-hydroxy-1,6-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl]ethyl]-10,14-dimethyl-9-oxo-3-oxapentacyclo[9.7.0.0²,⁴.0⁵,¹⁰.0¹⁴,¹⁸]octadec-7-en-16-yl acetate

Description

16Alpha-Acetoxyhyoscyamilactol belongs to the class of organic compounds known as prostaglandins and related compounds. These are unsaturated carboxylic acids consisting of a 20 carbon skeleton that also contains a five member ring, and are based upon the fatty acid arachidonic acid. (1s,2s,4s,5r,10r,11s,14s,15r,16r,18s)-5-hydroxy-15-[(1s)-1-[(1s,2r,4s,6s)-2-hydroxy-1,6-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl]ethyl]-10,14-dimethyl-9-oxo-3-oxapentacyclo[9.7.0.0²,⁴.0⁵,¹⁰.0¹⁴,¹⁸]octadec-7-en-16-yl acetate is found in Hyoscyamus niger. (1s,2s,4s,5r,10r,11s,14s,15r,16r,18s)-5-hydroxy-15-[(1s)-1-[(1s,2r,4s,6s)-2-hydroxy-1,6-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl]ethyl]-10,14-dimethyl-9-oxo-3-oxapentacyclo[9.7.0.0²,⁴.0⁵,¹⁰.0¹⁴,¹⁸]octadec-7-en-16-yl acetate was first documented in 1999 (PMID: 10543915). Based on a literature review very few articles have been published on 16alpha-Acetoxyhyoscyamilactol.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309122202522D          

 38 44  0  0  1  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652309122202522D          

 38 44  0  0  1  0            999 V2000
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   12.0616   -0.7579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9997    0.1982    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.2546   -0.5864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4476   -0.4149    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7026   -1.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1505   -1.8126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3436   -1.6411    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5151   -2.4481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6761   -2.1260    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6761   -2.9510    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3906   -3.3635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9616   -3.3635    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2472   -2.9510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5327   -3.3635    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1202   -2.6490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8182   -3.7760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5327   -4.1885    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1202   -4.9030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2472   -4.6010    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2472   -5.4260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9616   -4.1885    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
  2  4  1  0  0  0  0
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  7  6  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
  9 10  1  6  0  0  0
 11 10  1  6  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 12 19  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
  8 21  1  0  0  0  0
 21 22  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
  7 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
  5 26  1  0  0  0  0
 26 27  1  1  0  0  0
 27 28  1  6  0  0  0
 29 27  1  1  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  6  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  6  0  0  0
 34 36  1  0  0  0  0
 36 37  1  1  0  0  0
 36 38  1  0  0  0  0
 29 38  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0322227

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]([C@H]1[C@@H](C[C@H]2[C@@H]3[C@@H]4O[C@@H]4[C@@]4(O)CC=CC(=O)[C@]4(C)[C@H]3CC[C@]12C)OC(C)=O)[C@@H]1C[C@]2(C)O[C@]2(C)[C@H](O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C30H42O8/c1-14(19-13-27(4)29(6,38-27)25(33)36-19)22-18(35-15(2)31)12-17-21-16(9-11-26(17,22)3)28(5)20(32)8-7-10-30(28,34)24-23(21)37-24/h7-8,14,16-19,21-25,33-34H,9-13H2,1-6H3/t14-,16+,17+,18-,19+,21-,22+,23+,24+,25-,26+,27+,28+,29-,30+/m1/s1

> <INCHI_KEY>
CFDVWBPMGZMVQC-XEYZXMDGSA-N

> <FORMULA>
C30H42O8

> <MOLECULAR_WEIGHT>
530.658

> <EXACT_MASS>
530.287968312

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
58.33834261351939

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,4S,5R,10R,11S,14S,15R,16R,18S)-5-hydroxy-15-[(1S)-1-[(1S,2R,4S,6S)-2-hydroxy-1,6-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl]ethyl]-10,14-dimethyl-9-oxo-3-oxapentacyclo[9.7.0.0^{2,4}.0^{5,10}.0^{14,18}]octadec-7-en-16-yl acetate

> <JCHEM_LOGP>
2.5639109136666685

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.102685577782257

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.16422580784271

> <JCHEM_PKA_STRONGEST_BASIC>
-3.619906627144535

> <JCHEM_POLAR_SURFACE_AREA>
118.12

> <JCHEM_REFRACTIVITY>
136.22960000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,4S,5R,10R,11S,14S,15R,16R,18S)-5-hydroxy-15-[(1S)-1-[(1S,2R,4S,6S)-2-hydroxy-1,6-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl]ethyl]-10,14-dimethyl-9-oxo-3-oxapentacyclo[9.7.0.0^{2,4}.0^{5,10}.0^{14,18}]octadec-7-en-16-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0      12.661  -1.002   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.340  -2.509   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      10.876  -2.985   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      13.485  -3.539   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      14.950  -3.063   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      15.425  -1.599   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      16.965  -1.599   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      17.996  -0.454   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      17.520   1.010   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      17.044   2.475   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      18.550   2.155   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      20.057   1.835   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      19.581   3.299   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      21.087   2.979   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      22.594   2.659   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      23.069   1.194   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      22.039   0.050   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      22.515  -1.415   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      20.533   0.370   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      21.009  -1.095   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      19.502  -0.774   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      19.978  -2.239   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      18.948  -3.384   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      17.441  -3.063   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      17.761  -4.570   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      16.195  -3.969   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      16.195  -5.509   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      17.529  -6.279   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      14.862  -6.279   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      13.528  -5.509   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      12.194  -6.279   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      11.424  -4.945   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      10.861  -7.049   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      12.194  -7.819   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      11.424  -9.152   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      13.528  -8.589   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      13.528 -10.129   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      14.862  -7.819   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   26                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   24                                                  
CONECT    8    7    9   21                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9   11                                                       
CONECT   11   10    9   12                                                  
CONECT   12   11   13   14   19                                             
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   12   20   21                                             
CONECT   20   19                                                            
CONECT   21   19    8   22                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23    7   25   26                                             
CONECT   25   24                                                            
CONECT   26   24    5   27                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   38                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   33   34                                             
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   31   35   36                                             
CONECT   35   34                                                            
CONECT   36   34   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   29                                                       
MASTER        0    0    0    0    0    0    0    0   38    0   88    0
END

View in JSmol

Synonyms

Value	Source
16a-Acetoxyhyoscyamilactol	Generator
16Α-acetoxyhyoscyamilactol	Generator

Chemical Formula

C₃₀H₄₂O₈

Average Mass

530.6580 Da

Monoisotopic Mass

530.28797 Da

IUPAC Name

(1S,2S,4S,5R,10R,11S,14S,15R,16R,18S)-5-hydroxy-15-[(1S)-1-[(1S,2R,4S,6S)-2-hydroxy-1,6-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl]ethyl]-10,14-dimethyl-9-oxo-3-oxapentacyclo[9.7.0.0^{2,4}.0^{5,10}.0^{14,18}]octadec-7-en-16-yl acetate

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@@H]([C@H]1[C@@H](C[C@H]2[C@@H]3[C@@H]4O[C@@H]4[C@@]4(O)CC=CC(=O)[C@]4(C)[C@H]3CC[C@]12C)OC(C)=O)[C@@H]1C[C@]2(C)O[C@]2(C)[C@H](O)O1

InChI Identifier

InChI=1S/C30H42O8/c1-14(19-13-27(4)29(6,38-27)25(33)36-19)22-18(35-15(2)31)12-17-21-16(9-11-26(17,22)3)28(5)20(32)8-7-10-30(28,34)24-23(21)37-24/h7-8,14,16-19,21-25,33-34H,9-13H2,1-6H3/t14-,16+,17+,18-,19+,21-,22+,23+,24+,25-,26+,27+,28+,29-,30+/m1/s1

InChI Key

CFDVWBPMGZMVQC-XEYZXMDGSA-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
Hyoscyamus niger	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as prostaglandins and related compounds. These are unsaturated carboxylic acids consisting of a 20 carbon skeleton that also contains a five member ring, and are based upon the fatty acid arachidonic acid.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Eicosanoids

Direct Parent

Prostaglandins and related compounds

Alternative Parents

Substituents

Prostaglandin skeleton
Pregnane-skeleton
Steroid ester
Steroid
1,4-dioxepane
Cyclohexenone
Dioxepane
Oxepane
Oxane
Cyclic alcohol
Tertiary alcohol
Carboxylic acid ester
Hemiacetal
Ketone
Carboxylic acid derivative
Dialkyl ether
Oxacycle
Oxirane
Ether
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Alcohol
Carbonyl group
Organic oxygen compound
Organic oxide
Organooxygen compound
Hydrocarbon derivative
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	2.56	ChemAxon
pKa (Strongest Acidic)	11.16	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	118.12 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	136.23 m³·mol⁻¹	ChemAxon
Polarizability	58.34 Å³	ChemAxon
Number of Rings	7	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

8705656

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10530261

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Ma CY, Williams ID, Che CT: Withanolides from hyoscyamus niger seeds. J Nat Prod. 1999 Oct;62(10):1445-7. doi: 10.1021/np9902082. [PubMed:10543915 ]
LOTUS database [Link]

Showing NP-Card for (1s,2s,4s,5r,10r,11s,14s,15r,16r,18s)-5-hydroxy-15-[(1s)-1-[(1s,2r,4s,6s)-2-hydroxy-1,6-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl]ethyl]-10,14-dimethyl-9-oxo-3-oxapentacyclo[9.7.0.0²,⁴.0⁵,¹⁰.0¹⁴,¹⁸]octadec-7-en-16-yl acetate (NP0322227)

MOL for NP0322227 ((1s,2s,4s,5r,10r,11s,14s,15r,16r,18s)-5-hydroxy-15-[(1s)-1-[(1s,2r,4s,6s)-2-hydroxy-1,6-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl]ethyl]-10,14-dimethyl-9-oxo-3-oxapentacyclo[9.7.0.0²,⁴.0⁵,¹⁰.0¹⁴,¹⁸]octadec-7-en-16-yl acetate)

3D MOL for NP0322227 ((1s,2s,4s,5r,10r,11s,14s,15r,16r,18s)-5-hydroxy-15-[(1s)-1-[(1s,2r,4s,6s)-2-hydroxy-1,6-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl]ethyl]-10,14-dimethyl-9-oxo-3-oxapentacyclo[9.7.0.0²,⁴.0⁵,¹⁰.0¹⁴,¹⁸]octadec-7-en-16-yl acetate)

3D SDF for NP0322227 ((1s,2s,4s,5r,10r,11s,14s,15r,16r,18s)-5-hydroxy-15-[(1s)-1-[(1s,2r,4s,6s)-2-hydroxy-1,6-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl]ethyl]-10,14-dimethyl-9-oxo-3-oxapentacyclo[9.7.0.0²,⁴.0⁵,¹⁰.0¹⁴,¹⁸]octadec-7-en-16-yl acetate)

3D-SDF for NP0322227 ((1s,2s,4s,5r,10r,11s,14s,15r,16r,18s)-5-hydroxy-15-[(1s)-1-[(1s,2r,4s,6s)-2-hydroxy-1,6-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl]ethyl]-10,14-dimethyl-9-oxo-3-oxapentacyclo[9.7.0.0²,⁴.0⁵,¹⁰.0¹⁴,¹⁸]octadec-7-en-16-yl acetate)

PDB for NP0322227 ((1s,2s,4s,5r,10r,11s,14s,15r,16r,18s)-5-hydroxy-15-[(1s)-1-[(1s,2r,4s,6s)-2-hydroxy-1,6-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl]ethyl]-10,14-dimethyl-9-oxo-3-oxapentacyclo[9.7.0.0²,⁴.0⁵,¹⁰.0¹⁴,¹⁸]octadec-7-en-16-yl acetate)

3D PDB for NP0322227 ((1s,2s,4s,5r,10r,11s,14s,15r,16r,18s)-5-hydroxy-15-[(1s)-1-[(1s,2r,4s,6s)-2-hydroxy-1,6-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl]ethyl]-10,14-dimethyl-9-oxo-3-oxapentacyclo[9.7.0.0²,⁴.0⁵,¹⁰.0¹⁴,¹⁸]octadec-7-en-16-yl acetate)

SMILES for NP0322227 ((1s,2s,4s,5r,10r,11s,14s,15r,16r,18s)-5-hydroxy-15-[(1s)-1-[(1s,2r,4s,6s)-2-hydroxy-1,6-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl]ethyl]-10,14-dimethyl-9-oxo-3-oxapentacyclo[9.7.0.0²,⁴.0⁵,¹⁰.0¹⁴,¹⁸]octadec-7-en-16-yl acetate)

INCHI for NP0322227 ((1s,2s,4s,5r,10r,11s,14s,15r,16r,18s)-5-hydroxy-15-[(1s)-1-[(1s,2r,4s,6s)-2-hydroxy-1,6-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl]ethyl]-10,14-dimethyl-9-oxo-3-oxapentacyclo[9.7.0.0²,⁴.0⁵,¹⁰.0¹⁴,¹⁸]octadec-7-en-16-yl acetate)

Structure for NP0322227 ((1s,2s,4s,5r,10r,11s,14s,15r,16r,18s)-5-hydroxy-15-[(1s)-1-[(1s,2r,4s,6s)-2-hydroxy-1,6-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl]ethyl]-10,14-dimethyl-9-oxo-3-oxapentacyclo[9.7.0.0²,⁴.0⁵,¹⁰.0¹⁴,¹⁸]octadec-7-en-16-yl acetate)

3D Structure for NP0322227 ((1s,2s,4s,5r,10r,11s,14s,15r,16r,18s)-5-hydroxy-15-[(1s)-1-[(1s,2r,4s,6s)-2-hydroxy-1,6-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl]ethyl]-10,14-dimethyl-9-oxo-3-oxapentacyclo[9.7.0.0²,⁴.0⁵,¹⁰.0¹⁴,¹⁸]octadec-7-en-16-yl acetate)