NP-MRD: Showing NP-Card for Abundisporin D (NP0331914)

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Record Information

Version

2.0

Created at

2023-10-05 12:03:03 UTC

Updated at

2024-09-03 04:17:24 UTC

NP-MRD ID

NP0331914

Natural Product DOI

https://doi.org/10.57994/1026

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Abundisporin D

Description

Abundisporin D belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms. Based on a literature review very few articles have been published on Abundisporin D.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 10052312032D          

 20 21  0  0  1  0            999 V2000
    0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8986    0.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9592    0.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6771    1.4072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7717    0.4887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  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
  6  9  2  0  0  0  0
  2  9  1  0  0  0  0
  5 10  2  0  0  0  0
  3 11  1  6  0  0  0
  3 12  1  0  0  0  0
 12 13  1  1  0  0  0
 12 14  1  6  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 18  1  0  0  0  0
  2 19  1  0  0  0  0
 19 20  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0331914

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]12CC(=O)C(CO)=C[C@@]1(C)[C@@H](O)CC[C@@]2(C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H20O5/c1-13(12(18)19)4-3-11(17)14(2)6-8(7-15)9(16)5-10(13)14/h6,10-11,15,17H,3-5,7H2,1-2H3,(H,18,19)/t10-,11-,13+,14+/m0/s1

> <INCHI_KEY>
YWEZSXUAWZCTKS-CDGCEXEKSA-N

> <FORMULA>
C14H20O5

> <MOLECULAR_WEIGHT>
268.309

> <EXACT_MASS>
268.131073744

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
27.565263380299953

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,4S,4aR,8aR)-4-hydroxy-6-(hydroxymethyl)-1,4a-dimethyl-7-oxo-1,2,3,4,4a,7,8,8a-octahydronaphthalene-1-carboxylic acid

> <JCHEM_LOGP>
0.44824157533333286

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.968229730303825

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.294031000331149

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7016540155005562

> <JCHEM_POLAR_SURFACE_AREA>
94.83

> <JCHEM_REFRACTIVITY>
68.70100000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(1R,4S,4aR,8aR)-4-hydroxy-6-(hydroxymethyl)-1,4a-dimethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalene-1-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-OCT-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-OCT-23         0                                  
HETATM    1  C   UNK     0       1.334  -3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -2.667  -4.620   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -2.667  -0.000   0.000  0.00  0.00           O+0
HETATM   11  H   UNK     0       2.667  -1.540   0.000  0.00  0.00           H+0
HETATM   12  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.677   1.180   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.657   1.180   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       3.131   2.627   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       5.174   0.912   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    9   19                                             
CONECT    3    2    4   11   12                                             
CONECT    4    3    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5    7    9                                                  
CONECT    7    6    8                                                       
CONECT    8    7                                                            
CONECT    9    6    2                                                       
CONECT   10    5                                                            
CONECT   11    3                                                            
CONECT   12    3   13   14   17                                             
CONECT   13   12                                                            
CONECT   14   12   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   12   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18    2   20                                                  
CONECT   20   19                                                            
MASTER        0    0    0    0    0    0    0    0   20    0   42    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₄H₂₀O₅

Average Mass

268.3090 Da

Monoisotopic Mass

268.13107 Da

IUPAC Name

(1R,4S,4aR,8aR)-4-hydroxy-6-(hydroxymethyl)-1,4a-dimethyl-7-oxo-1,2,3,4,4a,7,8,8a-octahydronaphthalene-1-carboxylic acid

Traditional Name

(1R,4S,4aR,8aR)-4-hydroxy-6-(hydroxymethyl)-1,4a-dimethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalene-1-carboxylic acid

CAS Registry Number

Not Available

SMILES

[H][C@@]12CC(=O)C(CO)=C[C@@]1(C)[C@@H](O)CC[C@@]2(C)C(O)=O

InChI Identifier

InChI=1S/C14H20O5/c1-13(12(18)19)4-3-11(17)14(2)6-8(7-15)9(16)5-10(13)14/h6,10-11,15,17H,3-5,7H2,1-2H3,(H,18,19)/t10-,11-,13+,14+/m0/s1

InChI Key

YWEZSXUAWZCTKS-CDGCEXEKSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
ROESY NMR	[¹H, ¹H] NMR Spectrum (2D, 500 MHz, CD3OD, experimental)	sherif_elsayed@pharma.asu.edu.eg	Not Available	Not Available	2023-10-05	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD3OD, experimental)	sherif_elsayed@pharma.asu.edu.eg	Not Available	Not Available	2023-10-05	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty alcohols

Direct Parent

Fatty alcohols

Alternative Parents

Substituents

Fatty alcohol
Cyclohexenone
Methyl-branched fatty acid
Short-chain hydroxy acid
Hydroxy fatty acid
Branched fatty acid
Alpha-branched alpha,beta-unsaturated-ketone
Beta-hydroxy ketone
Alpha,beta-unsaturated ketone
Enone
Cyclic alcohol
Acryloyl-group
Cyclic ketone
Secondary alcohol
Ketone
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic 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	0.45	ChemAxon
pKa (Strongest Acidic)	4.29	ChemAxon
pKa (Strongest Basic)	-0.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	94.83 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	68.7 m³·mol⁻¹	ChemAxon
Polarizability	27.57 Å³	ChemAxon
Number of Rings	2	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

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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Abundisporin D (NP0331914)

MOL for NP0331914 (Abundisporin D)

3D MOL for NP0331914 (Abundisporin D)

3D SDF for NP0331914 (Abundisporin D)

3D-SDF for NP0331914 (Abundisporin D)

PDB for NP0331914 (Abundisporin D)

3D PDB for NP0331914 (Abundisporin D)

SMILES for NP0331914 (Abundisporin D)

INCHI for NP0331914 (Abundisporin D)

Structure for NP0331914 (Abundisporin D)

3D Structure for NP0331914 (Abundisporin D)