NP-MRD: Showing NP-Card for (2s)-2-[(e)-{1-[(2r)-10-acetyl-5,11,13-trihydroxy-2,12-dimethyl-3-oxo-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),4,6,9,11-pentaen-4-yl]ethylidene}amino]-5-methoxy-5-oxopentanoic acid (NP0181332)

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Record Information

Version

2.0

Created at

2022-09-03 19:50:01 UTC

Updated at

2022-09-03 19:50:01 UTC

NP-MRD ID

NP0181332

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s)-2-[(e)-{1-[(2r)-10-acetyl-5,11,13-trihydroxy-2,12-dimethyl-3-oxo-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),4,6,9,11-pentaen-4-yl]ethylidene}amino]-5-methoxy-5-oxopentanoic acid

Description

(2S)-2-[(E)-{1-[(2R)-10-acetyl-5,11,13-trihydroxy-2,12-dimethyl-3-oxo-8-oxatricyclo[7.4.0.0²,⁷]Trideca-1(13),4,6,9,11-pentaen-4-yl]ethylidene}amino]-5-methoxy-5-oxopentanoic acid belongs to the class of organic compounds known as glutamic acid and derivatives. Glutamic acid and derivatives are compounds containing glutamic acid or a derivative thereof resulting from reaction of glutamic acid at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. (2s)-2-[(e)-{1-[(2r)-10-acetyl-5,11,13-trihydroxy-2,12-dimethyl-3-oxo-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),4,6,9,11-pentaen-4-yl]ethylidene}amino]-5-methoxy-5-oxopentanoic acid is found in Stereocaulon alpinum. Based on a literature review very few articles have been published on (2S)-2-[(E)-{1-[(2R)-10-acetyl-5,11,13-trihydroxy-2,12-dimethyl-3-oxo-8-oxatricyclo[7.4.0.0²,⁷]Trideca-1(13),4,6,9,11-pentaen-4-yl]ethylidene}amino]-5-methoxy-5-oxopentanoic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032221502D          

 35 37  0  0  1  0            999 V2000
    6.0261   -3.5913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8511   -3.5913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2636   -2.8768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8511   -2.1624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0886   -2.8768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5011   -2.1624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3261   -2.1624    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7386   -1.4479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5636   -1.4479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9761   -2.1624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9761   -0.7334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5636   -0.0190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7386   -0.0190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9761    0.6955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8011    0.6955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3532    1.3086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1069    0.9730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8605    1.3086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9468    2.1291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2793    2.6140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7004    2.4646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5280    0.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2816    1.1592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4417    0.0032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1092   -0.4817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6881   -0.3324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6018   -1.1528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0206    0.1526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2136   -0.0190    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   11.8011   -0.7334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2136   -1.4479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7386   -2.8768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5636   -2.8768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3261   -3.5913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

 60 62  0  0  0  0  0  0  0  0999 V2000
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   -1.1631    0.9020   -2.2563 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309032221502D          

 35 37  0  0  1  0            999 V2000
    6.0261   -3.5913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8511   -3.5913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2636   -2.8768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5011   -2.1624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 33 35  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0181332

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)CC[C@H](\N=C(/C)C1=C(O)C=C2OC3=C(C(C)=O)C(O)=C(C)C(O)=C3[C@@]2(C)C1=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C24H25NO10/c1-9-19(29)17(11(3)26)21-18(20(9)30)24(4)14(35-21)8-13(27)16(22(24)31)10(2)25-12(23(32)33)6-7-15(28)34-5/h8,12,27,29-30H,6-7H2,1-5H3,(H,32,33)/b25-10+/t12-,24-/m0/s1

> <INCHI_KEY>
SCYWZWOOQQSOPH-KMGGXTPGSA-N

> <FORMULA>
C24H25NO10

> <MOLECULAR_WEIGHT>
487.461

> <EXACT_MASS>
487.147846009

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
49.311947665200286

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(E)-{1-[(2R)-10-acetyl-5,11,13-trihydroxy-2,12-dimethyl-3-oxo-8-oxatricyclo[7.4.0.0^{2,7}]trideca-1(13),4,6,9,11-pentaen-4-yl]ethylidene}amino]-5-methoxy-5-oxopentanoic acid

> <JCHEM_LOGP>
1.9524488976666672

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.543522619041018

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2123707726316972

> <JCHEM_PKA_STRONGEST_BASIC>
1.0998719365667387

> <JCHEM_POLAR_SURFACE_AREA>
180.01999999999998

> <JCHEM_REFRACTIVITY>
123.73729999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(E)-{1-[(2R)-10-acetyl-5,11,13-trihydroxy-2,12-dimethyl-3-oxo-8-oxatricyclo[7.4.0.0^{2,7}]trideca-1(13),4,6,9,11-pentaen-4-yl]ethylidene}amino]-5-methoxy-5-oxopentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0      11.249  -6.704   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      12.789  -6.704   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      13.559  -5.370   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      12.789  -4.036   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      15.099  -5.370   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      15.869  -4.036   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      17.409  -4.036   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0      18.179  -2.703   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      19.719  -2.703   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      20.489  -4.036   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      20.489  -1.369   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      19.719  -0.035   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      18.179  -0.035   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      20.489   1.298   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      22.029   1.298   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      23.059   2.443   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      24.466   1.816   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      25.873   2.443   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      26.034   3.974   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      24.788   4.879   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      27.441   4.601   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      27.119   1.538   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      28.526   2.164   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      26.958   0.006   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      28.204  -0.899   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      25.551  -0.620   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      25.390  -2.152   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      24.305   0.285   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      22.799  -0.035   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      23.704  -1.281   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      22.029  -1.369   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      22.799  -2.703   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      18.179  -5.370   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      19.719  -5.370   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      17.409  -6.704   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   33                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   31                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   29                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   28                                                  
CONECT   18   17   19   22                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   18   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   17   29                                                  
CONECT   29   28   15   30   31                                             
CONECT   30   29                                                            
CONECT   31   29   11   32                                                  
CONECT   32   31                                                            
CONECT   33    7   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   74    0
END

View in JSmol

Synonyms

Value	Source
(2S)-2-[(e)-{1-[(2R)-10-acetyl-5,11,13-trihydroxy-2,12-dimethyl-3-oxo-8-oxatricyclo[7.4.0.0,]trideca-1(13),4,6,9,11-pentaen-4-yl]ethylidene}amino]-5-methoxy-5-oxopentanoate	Generator

Chemical Formula

C₂₄H₂₅NO₁₀

Average Mass

487.4610 Da

Monoisotopic Mass

487.14785 Da

IUPAC Name

(2S)-2-[(E)-{1-[(2R)-10-acetyl-5,11,13-trihydroxy-2,12-dimethyl-3-oxo-8-oxatricyclo[7.4.0.0^{2,7}]trideca-1(13),4,6,9,11-pentaen-4-yl]ethylidene}amino]-5-methoxy-5-oxopentanoic acid

Traditional Name

(2S)-2-[(E)-{1-[(2R)-10-acetyl-5,11,13-trihydroxy-2,12-dimethyl-3-oxo-8-oxatricyclo[7.4.0.0^{2,7}]trideca-1(13),4,6,9,11-pentaen-4-yl]ethylidene}amino]-5-methoxy-5-oxopentanoic acid

CAS Registry Number

Not Available

SMILES

COC(=O)CC[C@H](\N=C(/C)C1=C(O)C=C2OC3=C(C(C)=O)C(O)=C(C)C(O)=C3[C@@]2(C)C1=O)C(O)=O

InChI Identifier

InChI=1S/C24H25NO10/c1-9-19(29)17(11(3)26)21-18(20(9)30)24(4)14(35-21)8-13(27)16(22(24)31)10(2)25-12(23(32)33)6-7-15(28)34-5/h8,12,27,29-30H,6-7H2,1-5H3,(H,32,33)/b25-10+/t12-,24-/m0/s1

InChI Key

SCYWZWOOQQSOPH-KMGGXTPGSA-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
Stereocaulon alpinum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as glutamic acid and derivatives. Glutamic acid and derivatives are compounds containing glutamic acid or a derivative thereof resulting from reaction of glutamic acid at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Glutamic acid and derivatives

Alternative Parents

Substituents

Glutamic acid or derivatives
Acetophenone
Coumaran
Aryl ketone
Aryl alkyl ketone
Fatty acid ester
Fatty acid methyl ester
Fatty acyl
Dicarboxylic acid or derivatives
Benzenoid
Azomethine
Vinylogous acid
Secondary ketimine
Methyl ester
Carboxylic acid ester
Ketimine
Ketone
Oxacycle
Organoheterocyclic compound
Carboxylic acid
Enol
Organic 1,3-dipolar compound
Polyol
Propargyl-type 1,3-dipolar organic compound
Imine
Organic nitrogen compound
Carbonyl group
Organic oxygen compound
Hydrocarbon derivative
Organonitrogen compound
Organooxygen compound
Organic oxide
Organopnictogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic 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	1.95	ChemAxon
pKa (Strongest Acidic)	3.21	ChemAxon
pKa (Strongest Basic)	1.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	180.02 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	123.74 m³·mol⁻¹	ChemAxon
Polarizability	49.31 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	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

23340833

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2s)-2-[(e)-{1-[(2r)-10-acetyl-5,11,13-trihydroxy-2,12-dimethyl-3-oxo-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),4,6,9,11-pentaen-4-yl]ethylidene}amino]-5-methoxy-5-oxopentanoic acid (NP0181332)

MOL for NP0181332 ((2s)-2-[(e)-{1-[(2r)-10-acetyl-5,11,13-trihydroxy-2,12-dimethyl-3-oxo-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),4,6,9,11-pentaen-4-yl]ethylidene}amino]-5-methoxy-5-oxopentanoic acid)

3D MOL for NP0181332 ((2s)-2-[(e)-{1-[(2r)-10-acetyl-5,11,13-trihydroxy-2,12-dimethyl-3-oxo-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),4,6,9,11-pentaen-4-yl]ethylidene}amino]-5-methoxy-5-oxopentanoic acid)

3D SDF for NP0181332 ((2s)-2-[(e)-{1-[(2r)-10-acetyl-5,11,13-trihydroxy-2,12-dimethyl-3-oxo-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),4,6,9,11-pentaen-4-yl]ethylidene}amino]-5-methoxy-5-oxopentanoic acid)

3D-SDF for NP0181332 ((2s)-2-[(e)-{1-[(2r)-10-acetyl-5,11,13-trihydroxy-2,12-dimethyl-3-oxo-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),4,6,9,11-pentaen-4-yl]ethylidene}amino]-5-methoxy-5-oxopentanoic acid)

PDB for NP0181332 ((2s)-2-[(e)-{1-[(2r)-10-acetyl-5,11,13-trihydroxy-2,12-dimethyl-3-oxo-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),4,6,9,11-pentaen-4-yl]ethylidene}amino]-5-methoxy-5-oxopentanoic acid)

3D PDB for NP0181332 ((2s)-2-[(e)-{1-[(2r)-10-acetyl-5,11,13-trihydroxy-2,12-dimethyl-3-oxo-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),4,6,9,11-pentaen-4-yl]ethylidene}amino]-5-methoxy-5-oxopentanoic acid)

SMILES for NP0181332 ((2s)-2-[(e)-{1-[(2r)-10-acetyl-5,11,13-trihydroxy-2,12-dimethyl-3-oxo-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),4,6,9,11-pentaen-4-yl]ethylidene}amino]-5-methoxy-5-oxopentanoic acid)

INCHI for NP0181332 ((2s)-2-[(e)-{1-[(2r)-10-acetyl-5,11,13-trihydroxy-2,12-dimethyl-3-oxo-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),4,6,9,11-pentaen-4-yl]ethylidene}amino]-5-methoxy-5-oxopentanoic acid)

Structure for NP0181332 ((2s)-2-[(e)-{1-[(2r)-10-acetyl-5,11,13-trihydroxy-2,12-dimethyl-3-oxo-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),4,6,9,11-pentaen-4-yl]ethylidene}amino]-5-methoxy-5-oxopentanoic acid)

3D Structure for NP0181332 ((2s)-2-[(e)-{1-[(2r)-10-acetyl-5,11,13-trihydroxy-2,12-dimethyl-3-oxo-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),4,6,9,11-pentaen-4-yl]ethylidene}amino]-5-methoxy-5-oxopentanoic acid)