NP-MRD: Showing NP-Card for 4,6-dihydroxy-1-(4-hydroxy-6-oxooxan-2-yl)henicosan-2-yl acetate (NP0310006)

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Record Information

Version

2.0

Created at

2022-09-11 04:58:33 UTC

Updated at

2022-09-11 04:58:34 UTC

NP-MRD ID

NP0310006

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4,6-dihydroxy-1-(4-hydroxy-6-oxooxan-2-yl)henicosan-2-yl acetate

Description

4,6-Dihydroxy-1-(4-hydroxy-6-oxooxan-2-yl)henicosan-2-yl acetate belongs to the class of organic compounds known as long-chain fatty alcohols. These are fatty alcohols that have an aliphatic tail of 13 to 21 carbon atoms. 4,6-dihydroxy-1-(4-hydroxy-6-oxooxan-2-yl)henicosan-2-yl acetate is found in Passiflora foetida. 4,6-Dihydroxy-1-(4-hydroxy-6-oxooxan-2-yl)henicosan-2-yl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241512042D          

 35 35  0  0  0  0            999 V2000
    5.7562  -12.3118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6022  -12.5713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2763  -13.0470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0253  -12.7010    0.0000 C   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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 32 33  1  0  0  0  0
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 33 35  1  0  0  0  0
M  END

     RDKit          3D

 87 87  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1533004241512042D          

 35 35  0  0  0  0            999 V2000
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   21.1849  -16.2036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4360  -16.5495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3611  -17.3711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7619  -16.0739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9866  -13.6091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0615  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3874  -12.3118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8104  -12.4416    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
  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
  8  9  1  0  0  0  0
  9 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
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 24 31  1  0  0  0  0
 22 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0310006

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCC(O)CC(O)CC(CC1CC(O)CC(=O)O1)OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C28H52O7/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23(30)17-24(31)18-26(34-22(2)29)21-27-19-25(32)20-28(33)35-27/h23-27,30-32H,3-21H2,1-2H3

> <INCHI_KEY>
RDGZXVIPYWJQBR-UHFFFAOYSA-N

> <FORMULA>
C28H52O7

> <MOLECULAR_WEIGHT>
500.717

> <EXACT_MASS>
500.371304014

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
87

> <JCHEM_AVERAGE_POLARIZABILITY>
60.97451708543275

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,6-dihydroxy-1-(4-hydroxy-6-oxooxan-2-yl)henicosan-2-yl acetate

> <ALOGPS_LOGP>
5.24

> <JCHEM_LOGP>
4.7390047636666655

> <ALOGPS_LOGS>
-5.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.083814948762459

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.570324393020243

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7208934494462884

> <JCHEM_POLAR_SURFACE_AREA>
113.28999999999999

> <JCHEM_REFRACTIVITY>
136.77199999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.33e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,6-dihydroxy-1-(4-hydroxy-6-oxooxan-2-yl)henicosan-2-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0      10.745 -22.982   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.003 -23.870   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.401 -23.224   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.659 -24.112   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      16.058 -23.466   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      17.316 -24.354   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      18.714 -23.709   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      19.972 -24.596   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      21.370 -23.951   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      22.628 -24.839   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      24.027 -24.193   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      25.285 -25.081   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      26.683 -24.435   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      27.941 -25.323   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      29.339 -24.677   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      30.598 -25.565   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      30.458 -27.099   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      31.996 -24.919   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      33.254 -25.807   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      33.114 -27.341   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      34.652 -25.161   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      35.910 -26.049   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      35.770 -27.583   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      37.029 -28.471   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      38.427 -27.825   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      39.685 -28.713   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      41.083 -28.067   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      39.545 -30.247   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      38.147 -30.892   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      38.007 -32.426   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      36.889 -30.005   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      37.308 -25.404   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      37.448 -23.870   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      36.190 -22.982   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      38.846 -23.224   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23   32                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   31                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   24                                                       
CONECT   32   22   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   70    0
END

View in JSmol

Synonyms

Value	Source
4,6-Dihydroxy-1-(4-hydroxy-6-oxooxan-2-yl)henicosan-2-yl acetic acid	Generator

Chemical Formula

C₂₈H₅₂O₇

Average Mass

500.7170 Da

Monoisotopic Mass

500.37130 Da

IUPAC Name

4,6-dihydroxy-1-(4-hydroxy-6-oxooxan-2-yl)henicosan-2-yl acetate

Traditional Name

4,6-dihydroxy-1-(4-hydroxy-6-oxooxan-2-yl)henicosan-2-yl acetate

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCC(O)CC(O)CC(CC1CC(O)CC(=O)O1)OC(C)=O

InChI Identifier

InChI=1S/C28H52O7/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23(30)17-24(31)18-26(34-22(2)29)21-27-19-25(32)20-28(33)35-27/h23-27,30-32H,3-21H2,1-2H3

InChI Key

RDGZXVIPYWJQBR-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
Passiflora foetida	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as long-chain fatty alcohols. These are fatty alcohols that have an aliphatic tail of 13 to 21 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty alcohols

Direct Parent

Long-chain fatty alcohols

Alternative Parents

Substituents

Long chain fatty alcohol
Fatty alcohol ester
Delta valerolactone
Delta_valerolactone
Dicarboxylic acid or derivatives
Oxane
Carboxylic acid ester
Lactone
Secondary alcohol
Oxacycle
Carboxylic acid derivative
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Alcohol
Organooxygen compound
Carbonyl group
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic 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
logP	5.24	ALOGPS
logP	4.74	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	14.57	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	113.29 Å²	ChemAxon
Rotatable Bond Count	22	ChemAxon
Refractivity	136.77 m³·mol⁻¹	ChemAxon
Polarizability	60.97 Å³	ChemAxon
Number of Rings	1	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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 4,6-dihydroxy-1-(4-hydroxy-6-oxooxan-2-yl)henicosan-2-yl acetate (NP0310006)

MOL for NP0310006 (4,6-dihydroxy-1-(4-hydroxy-6-oxooxan-2-yl)henicosan-2-yl acetate)

3D MOL for NP0310006 (4,6-dihydroxy-1-(4-hydroxy-6-oxooxan-2-yl)henicosan-2-yl acetate)

3D SDF for NP0310006 (4,6-dihydroxy-1-(4-hydroxy-6-oxooxan-2-yl)henicosan-2-yl acetate)

3D-SDF for NP0310006 (4,6-dihydroxy-1-(4-hydroxy-6-oxooxan-2-yl)henicosan-2-yl acetate)

PDB for NP0310006 (4,6-dihydroxy-1-(4-hydroxy-6-oxooxan-2-yl)henicosan-2-yl acetate)

3D PDB for NP0310006 (4,6-dihydroxy-1-(4-hydroxy-6-oxooxan-2-yl)henicosan-2-yl acetate)

SMILES for NP0310006 (4,6-dihydroxy-1-(4-hydroxy-6-oxooxan-2-yl)henicosan-2-yl acetate)

INCHI for NP0310006 (4,6-dihydroxy-1-(4-hydroxy-6-oxooxan-2-yl)henicosan-2-yl acetate)

Structure for NP0310006 (4,6-dihydroxy-1-(4-hydroxy-6-oxooxan-2-yl)henicosan-2-yl acetate)

3D Structure for NP0310006 (4,6-dihydroxy-1-(4-hydroxy-6-oxooxan-2-yl)henicosan-2-yl acetate)