NP-MRD: Showing NP-Card for 5-({5-[(3,5-dihydroxydecanoyl)oxy]-3-hydroxydecanoyl}oxy)-3-hydroxydecanoic acid (NP0234856)

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Record Information

Version

2.0

Created at

2022-09-06 17:09:34 UTC

Updated at

2022-09-06 17:09:34 UTC

NP-MRD ID

NP0234856

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5-({5-[(3,5-dihydroxydecanoyl)oxy]-3-hydroxydecanoyl}oxy)-3-hydroxydecanoic acid

Description

MCULE-8628710105 belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups. 5-({5-[(3,5-dihydroxydecanoyl)oxy]-3-hydroxydecanoyl}oxy)-3-hydroxydecanoic acid is found in Exophiala pisciphila. MCULE-8628710105 is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004161509392D          

 40 39  0  0  0  0            999 V2000
   11.5954    4.5569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3750    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.1814    4.8269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3373    4.0168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8050    5.3670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.7405    4.2868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1533004161509392D          

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   18.1437    4.5569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6114    5.9071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3910    5.6370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5469    4.8269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3264    4.5569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4823    3.7467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2619    3.4767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4178    2.6666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0146    6.1771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7942    5.9071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9501    5.0970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4178    6.4472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1974    6.1771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3533    5.3670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8210    6.7172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.6005    6.4472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2242    6.9873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0037    6.7172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6274    7.2573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4069    6.9873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0306    7.5274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7565    5.6370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5360    5.3670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1596    5.9071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.6919    4.5569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4715    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0951    4.8269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.6274    3.4767    0.0000 O   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
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 15 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 28 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0234856

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCC(O)CC(O)CC(=O)OC(CCCCC)CC(O)CC(=O)OC(CCCCC)CC(O)CC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H56O10/c1-4-7-10-13-22(31)16-23(32)20-29(37)40-27(15-12-9-6-3)18-25(34)21-30(38)39-26(14-11-8-5-2)17-24(33)19-28(35)36/h22-27,31-34H,4-21H2,1-3H3,(H,35,36)

> <INCHI_KEY>
RZQNQMRSGMXXMH-UHFFFAOYSA-N

> <FORMULA>
C30H56O10

> <MOLECULAR_WEIGHT>
576.768

> <EXACT_MASS>
576.387348003

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
96

> <JCHEM_AVERAGE_POLARIZABILITY>
65.95577503314475

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-({5-[(3,5-dihydroxydecanoyl)oxy]-3-hydroxydecanoyl}oxy)-3-hydroxydecanoic acid

> <ALOGPS_LOGP>
3.56

> <JCHEM_LOGP>
4.025483812333334

> <ALOGPS_LOGS>
-4.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.429238608663297

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.105374123524445

> <JCHEM_PKA_STRONGEST_BASIC>
-2.72122172993815

> <JCHEM_POLAR_SURFACE_AREA>
170.82

> <JCHEM_REFRACTIVITY>
150.87260000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
28

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.43e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-({5-[(3,5-dihydroxydecanoyl)oxy]-3-hydroxydecanoyl}oxy)-3-hydroxydecanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0      21.645   8.506   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      23.100   8.002   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      24.264   9.010   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      25.719   8.506   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      26.883   9.514   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      28.339   9.010   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      28.630   7.498   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      29.503  10.018   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      30.958   9.514   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      31.249   8.002   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      32.122  10.522   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      33.577  10.018   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      33.868   8.506   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      34.741  11.027   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      36.196  10.522   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      36.488   9.010   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      37.943   8.506   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      38.234   6.994   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      39.689   6.490   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      39.980   4.978   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      37.361  11.531   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      38.816  11.027   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      39.107   9.514   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      39.980  12.035   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      41.435  11.531   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      41.726  10.018   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      42.599  12.539   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      44.054  12.035   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      45.218  13.043   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      46.674  12.539   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      47.838  13.547   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      49.293  13.043   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      50.457  14.051   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      44.345  10.522   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      45.801  10.018   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      46.965  11.027   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      46.092   8.506   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      47.547   8.002   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      48.711   9.010   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      47.838   6.490   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   21                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19                                                            
CONECT   21   15   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29   34                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32                                                            
CONECT   34   28   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   78    0
END

View in JSmol

Synonyms

Value	Source
5-({5-[(3,5-dihydroxydecanoyl)oxy]-3-hydroxydecanoyl}oxy)-3-hydroxydecanoate	Generator

Chemical Formula

C₃₀H₅₆O₁₀

Average Mass

576.7680 Da

Monoisotopic Mass

576.38735 Da

IUPAC Name

5-({5-[(3,5-dihydroxydecanoyl)oxy]-3-hydroxydecanoyl}oxy)-3-hydroxydecanoic acid

Traditional Name

5-({5-[(3,5-dihydroxydecanoyl)oxy]-3-hydroxydecanoyl}oxy)-3-hydroxydecanoic acid

CAS Registry Number

Not Available

SMILES

CCCCCC(O)CC(O)CC(=O)OC(CCCCC)CC(O)CC(=O)OC(CCCCC)CC(O)CC(O)=O

InChI Identifier

InChI=1S/C30H56O10/c1-4-7-10-13-22(31)16-23(32)20-29(37)40-27(15-12-9-6-3)18-25(34)21-30(38)39-26(14-11-8-5-2)17-24(33)19-28(35)36/h22-27,31-34H,4-21H2,1-3H3,(H,35,36)

InChI Key

RZQNQMRSGMXXMH-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, 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
Exophiala pisciphila	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Tricarboxylic acids and derivatives

Direct Parent

Tricarboxylic acids and derivatives

Alternative Parents

Substituents

Fatty alcohol
Tricarboxylic acid or derivatives
Beta-hydroxy acid
Fatty acid ester
Hydroxy acid
Fatty acyl
Carboxylic acid ester
Secondary alcohol
Carboxylic acid
Organooxygen compound
Alcohol
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic 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	3.56	ALOGPS
logP	4.03	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	4.11	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	170.82 Å²	ChemAxon
Rotatable Bond Count	28	ChemAxon
Refractivity	150.87 m³·mol⁻¹	ChemAxon
Polarizability	65.96 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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

45782747

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 5-({5-[(3,5-dihydroxydecanoyl)oxy]-3-hydroxydecanoyl}oxy)-3-hydroxydecanoic acid (NP0234856)

MOL for NP0234856 (5-({5-[(3,5-dihydroxydecanoyl)oxy]-3-hydroxydecanoyl}oxy)-3-hydroxydecanoic acid)

3D MOL for NP0234856 (5-({5-[(3,5-dihydroxydecanoyl)oxy]-3-hydroxydecanoyl}oxy)-3-hydroxydecanoic acid)

3D SDF for NP0234856 (5-({5-[(3,5-dihydroxydecanoyl)oxy]-3-hydroxydecanoyl}oxy)-3-hydroxydecanoic acid)

3D-SDF for NP0234856 (5-({5-[(3,5-dihydroxydecanoyl)oxy]-3-hydroxydecanoyl}oxy)-3-hydroxydecanoic acid)

PDB for NP0234856 (5-({5-[(3,5-dihydroxydecanoyl)oxy]-3-hydroxydecanoyl}oxy)-3-hydroxydecanoic acid)

3D PDB for NP0234856 (5-({5-[(3,5-dihydroxydecanoyl)oxy]-3-hydroxydecanoyl}oxy)-3-hydroxydecanoic acid)

SMILES for NP0234856 (5-({5-[(3,5-dihydroxydecanoyl)oxy]-3-hydroxydecanoyl}oxy)-3-hydroxydecanoic acid)

INCHI for NP0234856 (5-({5-[(3,5-dihydroxydecanoyl)oxy]-3-hydroxydecanoyl}oxy)-3-hydroxydecanoic acid)

Structure for NP0234856 (5-({5-[(3,5-dihydroxydecanoyl)oxy]-3-hydroxydecanoyl}oxy)-3-hydroxydecanoic acid)

3D Structure for NP0234856 (5-({5-[(3,5-dihydroxydecanoyl)oxy]-3-hydroxydecanoyl}oxy)-3-hydroxydecanoic acid)