NP-MRD: Showing NP-Card for (3z,5z,9s,10s,12s,13s,14z,19s,20r)-9,10,12,13-tetrahydroxy-4,19-dimethyl-8,11,17-trimethylidene-20-[(2r,3s)-3-[(2s)-pentan-2-yl]oxiran-2-yl]-1-oxacycloicosa-3,5,14-trien-2-one (NP0227482)

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Record Information

Version

2.0

Created at

2022-09-06 06:49:06 UTC

Updated at

2022-09-06 06:49:07 UTC

NP-MRD ID

NP0227482

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3z,5z,9s,10s,12s,13s,14z,19s,20r)-9,10,12,13-tetrahydroxy-4,19-dimethyl-8,11,17-trimethylidene-20-[(2r,3s)-3-[(2s)-pentan-2-yl]oxiran-2-yl]-1-oxacycloicosa-3,5,14-trien-2-one

Description

Amphidinolide A belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members. (3z,5z,9s,10s,12s,13s,14z,19s,20r)-9,10,12,13-tetrahydroxy-4,19-dimethyl-8,11,17-trimethylidene-20-[(2r,3s)-3-[(2s)-pentan-2-yl]oxiran-2-yl]-1-oxacycloicosa-3,5,14-trien-2-one was first documented in 2002 (PMID: 12381177). Based on a literature review a small amount of articles have been published on Amphidinolide A (PMID: 16190725) (PMID: 16190724) (PMID: 15099060).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062208492D          

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M  END

     RDKit          3D

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M  END


  Mrv1652309062208492D          

 38 39  0  0  1  0            999 V2000
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    4.1216   -1.0889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5383   -1.6723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0232   -2.3397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8032   -2.0468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9884   -2.1759    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9884   -3.0009    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4009   -3.7154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5759   -3.7154    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8614   -4.1279    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1469   -3.7154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8614   -4.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1469   -5.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1469   -6.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1735   -2.0468    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9186   -2.8315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4384   -1.6723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  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  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  1  0  0  0
 28 29  1  6  0  0  0
 29 30  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  1  0  0  0
 31 32  1  6  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 27 36  1  0  0  0  0
 36 37  1  1  0  0  0
 36 38  1  0  0  0  0
  2 38  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0227482

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC[C@H](C)[C@@H]1O[C@H]1[C@@H]1OC(=O)\C=C(\C)/C=C\CC(=C)[C@H](O)[C@@H](O)C(=C)[C@H](O)[C@@H](O)\C=C/CC(=C)C[C@@H]1C

> <INCHI_IDENTIFIER>
InChI=1S/C31H46O7/c1-8-11-21(5)29-31(38-29)30-22(6)16-18(2)13-10-15-24(32)27(35)23(7)28(36)26(34)20(4)14-9-12-19(3)17-25(33)37-30/h9-10,12,15,17,21-22,24,26-32,34-36H,2,4,7-8,11,13-14,16H2,1,3,5-6H3/b12-9-,15-10-,19-17-/t21-,22-,24-,26-,27-,28-,29-,30+,31+/m0/s1

> <INCHI_KEY>
NFOKXEYWZUZJRF-FMZZXDJESA-N

> <FORMULA>
C31H46O7

> <MOLECULAR_WEIGHT>
530.702

> <EXACT_MASS>
530.324353821

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
84

> <JCHEM_AVERAGE_POLARIZABILITY>
57.41182889537249

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3Z,5Z,9S,10S,12S,13S,14Z,19S,20R)-9,10,12,13-tetrahydroxy-4,19-dimethyl-8,11,17-trimethylidene-20-[(2R,3S)-3-[(2S)-pentan-2-yl]oxiran-2-yl]-1-oxacycloicosa-3,5,14-trien-2-one

> <JCHEM_LOGP>
4.546475580666668

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.57242881740537

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.96637712355043

> <JCHEM_PKA_STRONGEST_BASIC>
-3.336563705609021

> <JCHEM_POLAR_SURFACE_AREA>
119.75000000000001

> <JCHEM_REFRACTIVITY>
150.8588

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(3Z,5Z,9S,10S,12S,13S,14Z,19S,20R)-9,10,12,13-tetrahydroxy-4,19-dimethyl-8,11,17-trimethylidene-20-[(2R,3S)-3-[(2S)-pentan-2-yl]oxiran-2-yl]-1-oxacycloicosa-3,5,14-trien-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0      -1.516  -2.938   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.271  -2.033   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.970  -0.661   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.211   0.861   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.970   2.382   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.271   3.754   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -1.516   4.659   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       0.818   4.843   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -0.087   6.089   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       2.191   5.542   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.715   7.006   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.712   5.783   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       3.712   7.323   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       5.233   5.542   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       5.709   7.006   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       6.605   4.843   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.510   6.089   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.694   3.754   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.393   2.382   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.634   0.861   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.393  -0.661   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.857  -1.136   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.694  -2.033   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.605  -3.122   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       7.510  -4.368   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       5.233  -3.821   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       3.712  -4.062   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.712  -5.602   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       4.482  -6.935   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       2.942  -6.935   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.608  -7.705   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.274  -6.935   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.608  -9.245   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.274 -10.015   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.274 -11.555   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.191  -3.821   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.715  -5.285   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.818  -3.122   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   38                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28   36                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28   30                                                       
CONECT   30   29   28   31                                                  
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34                                                            
CONECT   36   27   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36    2                                                       
MASTER        0    0    0    0    0    0    0    0   38    0   78    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₁H₄₆O₇

Average Mass

530.7020 Da

Monoisotopic Mass

530.32435 Da

IUPAC Name

(3Z,5Z,9S,10S,12S,13S,14Z,19S,20R)-9,10,12,13-tetrahydroxy-4,19-dimethyl-8,11,17-trimethylidene-20-[(2R,3S)-3-[(2S)-pentan-2-yl]oxiran-2-yl]-1-oxacycloicosa-3,5,14-trien-2-one

Traditional Name

(3Z,5Z,9S,10S,12S,13S,14Z,19S,20R)-9,10,12,13-tetrahydroxy-4,19-dimethyl-8,11,17-trimethylidene-20-[(2R,3S)-3-[(2S)-pentan-2-yl]oxiran-2-yl]-1-oxacycloicosa-3,5,14-trien-2-one

CAS Registry Number

Not Available

SMILES

CCC[C@H](C)[C@@H]1O[C@H]1[C@@H]1OC(=O)\C=C(\C)/C=C\CC(=C)[C@H](O)[C@@H](O)C(=C)[C@H](O)[C@@H](O)\C=C/CC(=C)C[C@@H]1C

InChI Identifier

InChI=1S/C31H46O7/c1-8-11-21(5)29-31(38-29)30-22(6)16-18(2)13-10-15-24(32)27(35)23(7)28(36)26(34)20(4)14-9-12-19(3)17-25(33)37-30/h9-10,12,15,17,21-22,24,26-32,34-36H,2,4,7-8,11,13-14,16H2,1,3,5-6H3/b12-9-,15-10-,19-17-/t21-,22-,24-,26-,27-,28-,29-,30+,31+/m0/s1

InChI Key

NFOKXEYWZUZJRF-FMZZXDJESA-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Macrolides and analogues

Sub Class

Not Available

Direct Parent

Macrolides and analogues

Alternative Parents

Substituents

Macrolide
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Carboxylic acid ester
Lactone
Secondary alcohol
Carboxylic acid derivative
Dialkyl ether
Oxirane
Ether
Monocarboxylic acid or derivatives
Polyol
Oxacycle
Organoheterocyclic compound
Organic oxide
Hydrocarbon derivative
Organic oxygen compound
Organooxygen compound
Carbonyl group
Alcohol
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	4.55	ChemAxon
pKa (Strongest Acidic)	12.97	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	119.75 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	150.86 m³·mol⁻¹	ChemAxon
Polarizability	57.41 Å³	ChemAxon
Number of Rings	2	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

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

6442935

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Trost BM, Harrington PE, Chisholm JD, Wrobleski ST: Total synthesis of (+)-amphidinolide A. Structure elucidation and completion of the synthesis. J Am Chem Soc. 2005 Oct 5;127(39):13598-610. doi: 10.1021/ja053365y. [PubMed:16190725 ]
Trost BM, Wrobleski ST, Chisholm JD, Harrington PE, Jung M: Total synthesis of (+)-amphidinolide A. Assembly of the fragments. J Am Chem Soc. 2005 Oct 5;127(39):13589-97. doi: 10.1021/ja0533646. [PubMed:16190724 ]
Trost BM, Harrington PE: Structure elucidation of (+)-amphidinolide a by total synthesis and NMR chemical shift analysis. J Am Chem Soc. 2004 Apr 28;126(16):5028-9. doi: 10.1021/ja049292k. [PubMed:15099060 ]
Trost BM, Chisholm JD, Wrobleski ST, Jung M: Ruthenium-catalyzed alkene-alkyne coupling: synthesis of the proposed structure of amphidinolide A. J Am Chem Soc. 2002 Oct 23;124(42):12420-1. doi: 10.1021/ja027883+. [PubMed:12381177 ]
LOTUS database [Link]

Showing NP-Card for (3z,5z,9s,10s,12s,13s,14z,19s,20r)-9,10,12,13-tetrahydroxy-4,19-dimethyl-8,11,17-trimethylidene-20-[(2r,3s)-3-[(2s)-pentan-2-yl]oxiran-2-yl]-1-oxacycloicosa-3,5,14-trien-2-one (NP0227482)

MOL for NP0227482 ((3z,5z,9s,10s,12s,13s,14z,19s,20r)-9,10,12,13-tetrahydroxy-4,19-dimethyl-8,11,17-trimethylidene-20-[(2r,3s)-3-[(2s)-pentan-2-yl]oxiran-2-yl]-1-oxacycloicosa-3,5,14-trien-2-one)

3D MOL for NP0227482 ((3z,5z,9s,10s,12s,13s,14z,19s,20r)-9,10,12,13-tetrahydroxy-4,19-dimethyl-8,11,17-trimethylidene-20-[(2r,3s)-3-[(2s)-pentan-2-yl]oxiran-2-yl]-1-oxacycloicosa-3,5,14-trien-2-one)

3D SDF for NP0227482 ((3z,5z,9s,10s,12s,13s,14z,19s,20r)-9,10,12,13-tetrahydroxy-4,19-dimethyl-8,11,17-trimethylidene-20-[(2r,3s)-3-[(2s)-pentan-2-yl]oxiran-2-yl]-1-oxacycloicosa-3,5,14-trien-2-one)

3D-SDF for NP0227482 ((3z,5z,9s,10s,12s,13s,14z,19s,20r)-9,10,12,13-tetrahydroxy-4,19-dimethyl-8,11,17-trimethylidene-20-[(2r,3s)-3-[(2s)-pentan-2-yl]oxiran-2-yl]-1-oxacycloicosa-3,5,14-trien-2-one)

PDB for NP0227482 ((3z,5z,9s,10s,12s,13s,14z,19s,20r)-9,10,12,13-tetrahydroxy-4,19-dimethyl-8,11,17-trimethylidene-20-[(2r,3s)-3-[(2s)-pentan-2-yl]oxiran-2-yl]-1-oxacycloicosa-3,5,14-trien-2-one)

3D PDB for NP0227482 ((3z,5z,9s,10s,12s,13s,14z,19s,20r)-9,10,12,13-tetrahydroxy-4,19-dimethyl-8,11,17-trimethylidene-20-[(2r,3s)-3-[(2s)-pentan-2-yl]oxiran-2-yl]-1-oxacycloicosa-3,5,14-trien-2-one)

SMILES for NP0227482 ((3z,5z,9s,10s,12s,13s,14z,19s,20r)-9,10,12,13-tetrahydroxy-4,19-dimethyl-8,11,17-trimethylidene-20-[(2r,3s)-3-[(2s)-pentan-2-yl]oxiran-2-yl]-1-oxacycloicosa-3,5,14-trien-2-one)

INCHI for NP0227482 ((3z,5z,9s,10s,12s,13s,14z,19s,20r)-9,10,12,13-tetrahydroxy-4,19-dimethyl-8,11,17-trimethylidene-20-[(2r,3s)-3-[(2s)-pentan-2-yl]oxiran-2-yl]-1-oxacycloicosa-3,5,14-trien-2-one)

Structure for NP0227482 ((3z,5z,9s,10s,12s,13s,14z,19s,20r)-9,10,12,13-tetrahydroxy-4,19-dimethyl-8,11,17-trimethylidene-20-[(2r,3s)-3-[(2s)-pentan-2-yl]oxiran-2-yl]-1-oxacycloicosa-3,5,14-trien-2-one)

3D Structure for NP0227482 ((3z,5z,9s,10s,12s,13s,14z,19s,20r)-9,10,12,13-tetrahydroxy-4,19-dimethyl-8,11,17-trimethylidene-20-[(2r,3s)-3-[(2s)-pentan-2-yl]oxiran-2-yl]-1-oxacycloicosa-3,5,14-trien-2-one)