NP-MRD: Showing NP-Card for Ab-5046-A (NP0022858)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-01-06 08:01:21 UTC

Updated at

2021-07-15 17:40:11 UTC

NP-MRD ID

NP0022858

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Ab-5046-A

Provided By

NPAtlas

Description

Ab-5046-A is found in Nodulisporium sp. Based on a literature review very few articles have been published on 5-hydroxy-2-(1-hydroxybutylidene)cyclohexane-1,3-dione.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242105383D          

 28 28  0  0  0  0            999 V2000
   -3.9842    1.0743    0.8574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0252   -0.0911    0.5773 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8293    0.5392   -0.1263 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8052   -0.4463   -0.4685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2140   -1.4536   -1.3485 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4268   -0.4735   -0.0392 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0064    0.4958    0.8783 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3063    0.9290    1.8155 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3826    0.9563    0.7097 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2858   -0.0627    0.0666 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5511    0.3053   -1.2515 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7186   -1.4559    0.1037 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3591   -1.5404   -0.4868 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9907   -2.4156   -1.2930 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4152    1.8420    1.3996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2486    1.4651   -0.1677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8875    0.7345    1.3693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7684   -0.5376    1.5357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5757   -0.7603   -0.1124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2835    0.9825   -1.0725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4126    1.3973    0.4099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1697   -1.7584   -1.4403 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3707    1.8972    0.1272 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7705    1.2448    1.7268 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2434   -0.0596    0.6240 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1427    1.1049   -1.2535 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6253   -1.7667    1.1842 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4392   -2.1465   -0.3477 H   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
  4  6  2  3  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  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
 13 14  2  0  0  0  0
 13  6  1  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
  2 18  1  0  0  0  0
  2 19  1  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  5 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  1  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
M  END


  Mrv1652306242105383D          

 28 28  0  0  0  0            999 V2000
   -3.9842    1.0743    0.8574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0252   -0.0911    0.5773 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8293    0.5392   -0.1263 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8052   -0.4463   -0.4685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2140   -1.4536   -1.3485 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4268   -0.4735   -0.0392 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0064    0.4958    0.8783 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3063    0.9290    1.8155 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3826    0.9563    0.7097 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2858   -0.0627    0.0666 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5511    0.3053   -1.2515 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7186   -1.4559    0.1037 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3591   -1.5404   -0.4868 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9907   -2.4156   -1.2930 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4152    1.8420    1.3996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2486    1.4651   -0.1677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8875    0.7345    1.3693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7684   -0.5376    1.5357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5757   -0.7603   -0.1124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2835    0.9825   -1.0725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4126    1.3973    0.4099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1697   -1.7584   -1.4403 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3707    1.8972    0.1272 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7705    1.2448    1.7268 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2434   -0.0596    0.6240 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1427    1.1049   -1.2535 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6253   -1.7667    1.1842 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4392   -2.1465   -0.3477 H   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
  4  6  2  3  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  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
 13 14  2  0  0  0  0
 13  6  1  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
  2 18  1  0  0  0  0
  2 19  1  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  5 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  1  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0022858

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=C1C(=O)C([H])([H])C([H])(O[H])C([H])([H])C1=O)C([H])([H])C([H])([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C10H14O4/c1-2-3-7(12)10-8(13)4-6(11)5-9(10)14/h6,11-12H,2-5H2,1H3/t6-

> <INCHI_KEY>
RXVLEEDFHBRMGB-UHFFFAOYSA-N

> <FORMULA>
C10H14O4

> <MOLECULAR_WEIGHT>
198.218

> <EXACT_MASS>
198.089208931

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
20.328485132854166

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-hydroxy-2-(1-hydroxybutylidene)cyclohexane-1,3-dione

> <ALOGPS_LOGP>
0.55

> <JCHEM_LOGP>
0.6463329113333334

> <ALOGPS_LOGS>
-0.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.070272493759912

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.718424438359193

> <JCHEM_PKA_STRONGEST_BASIC>
-2.850907863459903

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
51.601800000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.12e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-hydroxy-2-(1-hydroxybutylidene)cyclohexane-1,3-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0      -3.984   1.074   0.857  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.025  -0.091   0.577  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.829   0.539  -0.126  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.805  -0.446  -0.469  0.00  0.00           C+0
HETATM    5  O   UNK     0      -1.214  -1.454  -1.349  0.00  0.00           O+0
HETATM    6  C   UNK     0       0.427  -0.474  -0.039  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.006   0.496   0.878  0.00  0.00           C+0
HETATM    8  O   UNK     0       0.306   0.929   1.815  0.00  0.00           O+0
HETATM    9  C   UNK     0       2.383   0.956   0.710  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.286  -0.063   0.067  0.00  0.00           C+0
HETATM   11  O   UNK     0       3.551   0.305  -1.252  0.00  0.00           O+0
HETATM   12  C   UNK     0       2.719  -1.456   0.104  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.359  -1.540  -0.487  0.00  0.00           C+0
HETATM   14  O   UNK     0       0.991  -2.416  -1.293  0.00  0.00           O+0
HETATM   15  H   UNK     0      -3.415   1.842   1.400  0.00  0.00           H+0
HETATM   16  H   UNK     0      -4.249   1.465  -0.168  0.00  0.00           H+0
HETATM   17  H   UNK     0      -4.888   0.735   1.369  0.00  0.00           H+0
HETATM   18  H   UNK     0      -2.768  -0.538   1.536  0.00  0.00           H+0
HETATM   19  H   UNK     0      -3.576  -0.760  -0.112  0.00  0.00           H+0
HETATM   20  H   UNK     0      -2.284   0.983  -1.073  0.00  0.00           H+0
HETATM   21  H   UNK     0      -1.413   1.397   0.410  0.00  0.00           H+0
HETATM   22  H   UNK     0      -2.170  -1.758  -1.440  0.00  0.00           H+0
HETATM   23  H   UNK     0       2.371   1.897   0.127  0.00  0.00           H+0
HETATM   24  H   UNK     0       2.771   1.245   1.727  0.00  0.00           H+0
HETATM   25  H   UNK     0       4.243  -0.060   0.624  0.00  0.00           H+0
HETATM   26  H   UNK     0       4.143   1.105  -1.254  0.00  0.00           H+0
HETATM   27  H   UNK     0       2.625  -1.767   1.184  0.00  0.00           H+0
HETATM   28  H   UNK     0       3.439  -2.147  -0.348  0.00  0.00           H+0
CONECT    1    2   15   16   17                                             
CONECT    2    1    3   18   19                                             
CONECT    3    2    4   20   21                                             
CONECT    4    3    5    6                                                  
CONECT    5    4   22                                                       
CONECT    6    4    7   13                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   23   24                                             
CONECT   10    9   11   12   25                                             
CONECT   11   10   26                                                       
CONECT   12   10   13   27   28                                             
CONECT   13   12   14    6                                                  
CONECT   14   13                                                            
CONECT   15    1                                                            
CONECT   16    1                                                            
CONECT   17    1                                                            
CONECT   18    2                                                            
CONECT   19    2                                                            
CONECT   20    3                                                            
CONECT   21    3                                                            
CONECT   22    5                                                            
CONECT   23    9                                                            
CONECT   24    9                                                            
CONECT   25   10                                                            
CONECT   26   11                                                            
CONECT   27   12                                                            
CONECT   28   12                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   56    0
END

View in JSmol View NMR Assignments

Synonyms

Value	Source
2-Butyryl-3,5-dihydroxycyclohex-2-ene-1-one	MeSH

Chemical Formula

C₁₀H₁₄O₄

Average Mass

198.2180 Da

Monoisotopic Mass

198.08921 Da

IUPAC Name

5-hydroxy-2-(1-hydroxybutylidene)cyclohexane-1,3-dione

Traditional Name

5-hydroxy-2-(1-hydroxybutylidene)cyclohexane-1,3-dione

CAS Registry Number

Not Available

SMILES

CCCC(O)=C1C(=O)CC(O)CC1=O

InChI Identifier

InChI=1S/C10H14O4/c1-2-3-7(12)10-8(13)4-6(11)5-9(10)14/h6,11-12H,2-5H2,1H3

InChI Key

RXVLEEDFHBRMGB-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Nodulisporium sp.	NPAtlas	8294242

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	0.55	ALOGPS
logP	0.65	ChemAxon
logS	-0.8	ALOGPS
pKa (Strongest Acidic)	3.72	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	74.6 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	51.6 m³·mol⁻¹	ChemAxon
Polarizability	20.33 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

NPAtlas ID

NPA018767

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78435106

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3037158

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Ab-5046-A (NP0022858)

MOL for NP0022858 (Ab-5046-A)

3D MOL for NP0022858 (Ab-5046-A)

3D SDF for NP0022858 (Ab-5046-A)

3D-SDF for NP0022858 (Ab-5046-A)

PDB for NP0022858 (Ab-5046-A)

3D PDB for NP0022858 (Ab-5046-A)

SMILES for NP0022858 (Ab-5046-A)

INCHI for NP0022858 (Ab-5046-A)

Structure for NP0022858 (Ab-5046-A)

3D Structure for NP0022858 (Ab-5046-A)