NP-MRD: Showing NP-Card for (S,Z)-6-Ethoxy-2-ethylidene-4-hydroxyadipic acid (NP0332145)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

1.0

Created at

2023-11-29 04:04:40 UTC

Updated at

2024-04-19 10:01:03 UTC

NP-MRD ID

NP0332145

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(S,Z)-6-Ethoxy-2-ethylidene-4-hydroxyadipic acid

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 11292304042D          

 15 14  0  0  1  0            999 V2000
   -0.3829    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    0.1914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316    0.1914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4750    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    0.6039    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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  3  7  1  0  0  0  0
  8  7  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  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
 11 15  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0332145

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCOC(=O)C[C@@H](O)C\C(=C\C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H16O5/c1-3-7(10(13)14)5-8(11)6-9(12)15-4-2/h3,8,11H,4-6H2,1-2H3,(H,13,14)/b7-3-/t8-/m0/s1

> <INCHI_KEY>
DDCBTJAYPTYJNR-PFPYCLJUSA-N

> <FORMULA>
C10H16O5

> <MOLECULAR_WEIGHT>
216.233

> <EXACT_MASS>
216.099773615

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
22.08724798501409

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2Z,4S)-6-ethoxy-2-ethylidene-4-hydroxy-6-oxohexanoic acid

> <JCHEM_LOGP>
0.6004879503333332

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.94365524754473

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.255920076211576

> <JCHEM_PKA_STRONGEST_BASIC>
-2.836843586697804

> <JCHEM_POLAR_SURFACE_AREA>
83.83000000000001

> <JCHEM_REFRACTIVITY>
53.823600000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2Z,4S)-6-ethoxy-2-ethylidene-4-hydroxy-6-oxohexanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-NOV-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-NOV-23         0                                  
HETATM    1  C   UNK     0      -0.715   2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.619   3.437   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.953   2.667   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.953   1.127   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       3.286   0.357   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       0.619   0.357   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       3.286   3.437   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       4.620   1.127   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.287   2.667   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       8.621   3.437   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       9.955   2.667   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.288   3.437   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       7.287   1.127   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    7                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4                                                            
CONECT    7    3    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   15                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13                                                            
CONECT   15   11                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   28    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₀H₁₆O₅

Average Mass

216.2330 Da

Monoisotopic Mass

216.09977 Da

IUPAC Name

(2Z,4S)-6-ethoxy-2-ethylidene-4-hydroxy-6-oxohexanoic acid

Traditional Name

(2Z,4S)-6-ethoxy-2-ethylidene-4-hydroxy-6-oxohexanoic acid

CAS Registry Number

Not Available

SMILES

CCOC(=O)C[C@@H](O)C\C(=C\C)C(O)=O

InChI Identifier

InChI=1S/C10H16O5/c1-3-7(10(13)14)5-8(11)6-9(12)15-4-2/h3,8,11H,4-6H2,1-2H3,(H,13,14)/b7-3-/t8-/m0/s1

InChI Key

DDCBTJAYPTYJNR-PFPYCLJUSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	wangxn@sdu.edu.cn	Shandong University	Xiao-Ning Wang	2023-11-29	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	wangxn@sdu.edu.cn	Shandong University	Xiao-Ning Wang	2023-11-29	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	wangxn@sdu.edu.cn	Shandong University	Xiao-Ning Wang	2023-11-29	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	wangxn@sdu.edu.cn	Shandong University	Xiao-Ning Wang	2023-11-29	View Spectrum
1D NMR	[¹³C, ] NMR Spectrum (2D, 151 MHz, CDCl3, experimental)	wangxn@sdu.edu.cn	Shandong University	Xiao-Ning Wang	2023-11-29	View Spectrum
1D NMR	[¹H, ] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	wangxn@sdu.edu.cn	Shandong University	Xiao-Ning Wang	2023-11-29	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Classification

Not classified

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	0.6	ChemAxon
pKa (Strongest Acidic)	4.26	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	83.83 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	53.82 m³·mol⁻¹	ChemAxon
Polarizability	22.09 Å³	ChemAxon
Number of Rings	0	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

Not Available

References

General References

Not Available

Showing NP-Card for (S,Z)-6-Ethoxy-2-ethylidene-4-hydroxyadipic acid (NP0332145)

MOL for NP0332145 ((S,Z)-6-Ethoxy-2-ethylidene-4-hydroxyadipic acid)

3D MOL for NP0332145 ((S,Z)-6-Ethoxy-2-ethylidene-4-hydroxyadipic acid)

3D SDF for NP0332145 ((S,Z)-6-Ethoxy-2-ethylidene-4-hydroxyadipic acid)

3D-SDF for NP0332145 ((S,Z)-6-Ethoxy-2-ethylidene-4-hydroxyadipic acid)

PDB for NP0332145 ((S,Z)-6-Ethoxy-2-ethylidene-4-hydroxyadipic acid)

3D PDB for NP0332145 ((S,Z)-6-Ethoxy-2-ethylidene-4-hydroxyadipic acid)

SMILES for NP0332145 ((S,Z)-6-Ethoxy-2-ethylidene-4-hydroxyadipic acid)

INCHI for NP0332145 ((S,Z)-6-Ethoxy-2-ethylidene-4-hydroxyadipic acid)

Structure for NP0332145 ((S,Z)-6-Ethoxy-2-ethylidene-4-hydroxyadipic acid)

3D Structure for NP0332145 ((S,Z)-6-Ethoxy-2-ethylidene-4-hydroxyadipic acid)