NP-MRD: Showing NP-Card for 4-({2-[(1e)-3-hydroxybut-1-en-1-yl]-5-oxooxolan-3-yl}amino)benzaldehyde (NP0241600)

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Record Information

Version

2.0

Created at

2022-09-07 01:43:37 UTC

Updated at

2022-09-07 01:43:37 UTC

NP-MRD ID

NP0241600

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4-({2-[(1e)-3-hydroxybut-1-en-1-yl]-5-oxooxolan-3-yl}amino)benzaldehyde

Description

Obscurolide A2 belongs to the class of organic compounds known as benzoyl derivatives. These are organic compounds containing an acyl moiety of benzoic acid with the formula (C6H5CO-). Based on a literature review very few articles have been published on Obscurolide A2.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 37 38  0  0  0  0  0  0  0  0999 V2000
   -4.4981   -1.8844    0.0139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2609   -0.4258    0.3270 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0283    0.4125   -0.4640 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8058   -0.1519    0.1370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1868    0.8443    0.7813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7271    1.0649    0.5460 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4583    2.3950    0.9134 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0985    3.1481   -0.1494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0071    4.3909   -0.2031 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1838    2.2467   -1.2909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3813    0.9090   -0.9208 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4481   -0.2126   -1.2059 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7380   -0.4903   -0.7201 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4164    0.3295    0.1578 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6931    0.0057    0.6059 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3520   -1.1359    0.2085 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6879   -1.4367    0.7018 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3280   -2.4585    0.3721 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6830   -1.9637   -0.6697 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4237   -1.6478   -1.1139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5066   -2.0828   -1.0806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7076   -2.4758    0.5221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4856   -2.2381    0.4138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5211   -0.2899    1.4071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2482    1.2223    0.0837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1960   -0.7599   -0.5384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7511    1.4732    1.4611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1253    0.3558    1.1677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3410    2.6928   -2.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2596    2.2700   -1.4802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3583    0.8272   -1.5074 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0368   -0.9344   -1.8737 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9674    1.2489    0.5203 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2268    0.6577    1.3011 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1458   -0.7460    1.3829 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -2.8620   -0.9834 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9031   -2.2980   -1.8012 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 16 19  1  0
 19 20  2  0
 11  6  1  0
 20 13  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  1
  3 25  1  0
  4 26  1  0
  5 27  1  0
  6 28  1  1
 10 29  1  0
 10 30  1  0
 11 31  1  6
 12 32  1  0
 14 33  1  0
 15 34  1  0
 17 35  1  0
 19 36  1  0
 20 37  1  0
M  END


  Mrv1652309072203432D          

 20 21  0  0  0  0            999 V2000
    3.4656    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    0.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    1.1759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512   -0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367   -0.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367   -1.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7041   -1.7840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4492   -2.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9341   -3.2361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6242   -2.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3693   -1.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5846   -1.5291    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4131   -0.7221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3715   -0.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5430    0.3398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0701    0.8918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1015    1.6988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8861    1.9537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8547    0.6369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0262   -0.1701    0.0000 C   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
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  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
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
 13 20  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0241600

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(O)\C=C\C1OC(=O)CC1NC1=CC=C(C=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H17NO4/c1-10(18)2-7-14-13(8-15(19)20-14)16-12-5-3-11(9-17)4-6-12/h2-7,9-10,13-14,16,18H,8H2,1H3/b7-2+

> <INCHI_KEY>
RYJWSNUDETVRFF-FARCUNLSSA-N

> <FORMULA>
C15H17NO4

> <MOLECULAR_WEIGHT>
275.304

> <EXACT_MASS>
275.115758031

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
28.618548301354785

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-({2-[(1E)-3-hydroxybut-1-en-1-yl]-5-oxooxolan-3-yl}amino)benzaldehyde

> <JCHEM_LOGP>
1.2211142713333332

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.439145050983825

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.300117773597176

> <JCHEM_PKA_STRONGEST_BASIC>
2.4793432690660127

> <JCHEM_POLAR_SURFACE_AREA>
75.63

> <JCHEM_REFRACTIVITY>
76.79

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
4-({2-[(1E)-3-hydroxybut-1-en-1-yl]-5-oxooxolan-3-yl}amino)benzaldehyde

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0       6.469   2.195   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.136   1.425   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       3.802   2.195   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       5.136  -0.115   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.802  -0.885   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.802  -2.425   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       5.048  -3.330   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       4.572  -4.795   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       5.477  -6.041   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       3.032  -4.795   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.556  -3.330   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       1.091  -2.854   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       0.771  -1.348   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.693  -0.872   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.014   0.634   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.131   1.665   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.189   3.171   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -1.654   3.647   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       1.595   1.189   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.916  -0.317   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10    6   12                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   20                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   19                                                  
CONECT   17   16   18                                                       
CONECT   18   17                                                            
CONECT   19   16   20                                                       
CONECT   20   19   13                                                       
MASTER        0    0    0    0    0    0    0    0   20    0   42    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₅H₁₇NO₄

Average Mass

275.3040 Da

Monoisotopic Mass

275.11576 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC(O)\C=C\C1OC(=O)CC1NC1=CC=C(C=O)C=C1

InChI Identifier

InChI=1S/C15H17NO4/c1-10(18)2-7-14-13(8-15(19)20-14)16-12-5-3-11(9-17)4-6-12/h2-7,9-10,13-14,16,18H,8H2,1H3/b7-2+

InChI Key

RYJWSNUDETVRFF-FARCUNLSSA-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 benzoyl derivatives. These are organic compounds containing an acyl moiety of benzoic acid with the formula (C6H5CO-).

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoyl derivatives

Direct Parent

Benzoyl derivatives

Alternative Parents

Substituents

Benzaldehyde
Benzoyl
Phenylalkylamine
Aniline or substituted anilines
Secondary aliphatic/aromatic amine
Aryl-aldehyde
Gamma butyrolactone
Tetrahydrofuran
Lactone
Amino acid or derivatives
Secondary alcohol
Carboxylic acid ester
Carboxylic acid derivative
Secondary amine
Monocarboxylic acid or derivatives
Oxacycle
Organoheterocyclic compound
Alcohol
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Amine
Aldehyde
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic 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

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

4578602

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5467708

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 4-({2-[(1e)-3-hydroxybut-1-en-1-yl]-5-oxooxolan-3-yl}amino)benzaldehyde (NP0241600)

MOL for NP0241600 (4-({2-[(1e)-3-hydroxybut-1-en-1-yl]-5-oxooxolan-3-yl}amino)benzaldehyde)

3D MOL for NP0241600 (4-({2-[(1e)-3-hydroxybut-1-en-1-yl]-5-oxooxolan-3-yl}amino)benzaldehyde)

3D SDF for NP0241600 (4-({2-[(1e)-3-hydroxybut-1-en-1-yl]-5-oxooxolan-3-yl}amino)benzaldehyde)

3D-SDF for NP0241600 (4-({2-[(1e)-3-hydroxybut-1-en-1-yl]-5-oxooxolan-3-yl}amino)benzaldehyde)

PDB for NP0241600 (4-({2-[(1e)-3-hydroxybut-1-en-1-yl]-5-oxooxolan-3-yl}amino)benzaldehyde)

3D PDB for NP0241600 (4-({2-[(1e)-3-hydroxybut-1-en-1-yl]-5-oxooxolan-3-yl}amino)benzaldehyde)

SMILES for NP0241600 (4-({2-[(1e)-3-hydroxybut-1-en-1-yl]-5-oxooxolan-3-yl}amino)benzaldehyde)

INCHI for NP0241600 (4-({2-[(1e)-3-hydroxybut-1-en-1-yl]-5-oxooxolan-3-yl}amino)benzaldehyde)

Structure for NP0241600 (4-({2-[(1e)-3-hydroxybut-1-en-1-yl]-5-oxooxolan-3-yl}amino)benzaldehyde)

3D Structure for NP0241600 (4-({2-[(1e)-3-hydroxybut-1-en-1-yl]-5-oxooxolan-3-yl}amino)benzaldehyde)