NP-MRD: Showing NP-Card for Melissic acid (NP0046816)

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Record Information

Version

2.0

Created at

2022-03-17 20:29:59 UTC

Updated at

2022-03-17 20:29:59 UTC

NP-MRD ID

NP0046816

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Melissic acid

Description

Melissic acid, also known as melissate, belongs to the class of organic compounds known as very long-chain fatty acids. These are fatty acids with an aliphatic tail that contains at least 22 carbon atoms. Melissic acid is found in Chamaecrista kleinii, Pedalium murex, Rhizophora apiculata and Triticum aestivum . Melissic acid is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.

Structure

MOL SDF PDB SMILES InChI

  Mrv0541 02241220552D          

 33 32  0  0  0  0            999 V2000
   15.8961  -10.0026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6105  -10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6105  -11.2401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3250  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0395  -10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7539  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4684  -10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1829  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8974  -10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6118  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3263  -10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0408  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7552  -10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4697  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1842  -10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8987  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6131  -10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3276  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0421  -10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7565  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4710  -10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1855  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8999  -10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6144  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.3289  -10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.0434  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.7578  -10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.4723  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.1868  -10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.9012  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.6157  -10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.3302  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.0447  -10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  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
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 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
 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
M  END

  Mrv0541 02241220552D          

 33 32  0  0  0  0            999 V2000
   15.8961  -10.0026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6105  -10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6105  -11.2401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3250  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0395  -10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7539  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4684  -10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1829  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8974  -10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6118  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3263  -10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0408  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7552  -10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4697  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1842  -10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8987  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6131  -10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3276  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0421  -10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7565  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4710  -10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1855  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8999  -10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6144  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.3289  -10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.0434  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.7578  -10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.4723  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.1868  -10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.9012  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.6157  -10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.3302  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.0447  -10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  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
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 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
 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
M  END
> <DATABASE_ID>
NP0046816

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C31H62O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31(32)33/h2-30H2,1H3,(H,32,33)

> <INCHI_KEY>
ONLMUMPTRGEPCH-UHFFFAOYSA-N

> <FORMULA>
C31H62O2

> <MOLECULAR_WEIGHT>
466.8228

> <EXACT_MASS>
466.474981228

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
66.5551526780426

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
hentriacontanoic acid

> <ALOGPS_LOGP>
10.41

> <JCHEM_LOGP>
12.925112752666669

> <ALOGPS_LOGS>
-7.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.952019655228562

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
146.0986

> <JCHEM_ROTATABLE_BOND_COUNT>
29

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.27e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hentriacontylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0      29.673 -18.672   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      31.006 -19.442   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      31.006 -20.982   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      32.340 -18.672   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      33.674 -19.442   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      35.007 -18.672   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      36.341 -19.442   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      37.675 -18.672   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      39.008 -19.442   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      40.342 -18.672   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      41.676 -19.442   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      43.009 -18.672   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      44.343 -19.442   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      45.677 -18.672   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      47.011 -19.442   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      48.344 -18.672   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      49.678 -19.442   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      51.012 -18.672   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      52.345 -19.442   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      53.679 -18.672   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      55.013 -19.442   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      56.346 -18.672   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      57.680 -19.442   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      59.014 -18.672   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      60.347 -19.442   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      61.681 -18.672   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      63.015 -19.442   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      64.348 -18.672   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      65.682 -19.442   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      67.016 -18.672   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      68.349 -19.442   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      69.683 -18.672   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      71.017 -19.442   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                                                       
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                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   64    0
END

View in JSmol

Synonyms

Value	Source
Melissate	Generator

Chemical Formula

C₃₁H₆₂O₂

Average Mass

466.8228 Da

Monoisotopic Mass

466.47498 Da

IUPAC Name

hentriacontanoic acid

Traditional Name

hentriacontylic acid

CAS Registry Number

38232-01-8

SMILES

CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)=O

InChI Identifier

InChI=1S/C31H62O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31(32)33/h2-30H2,1H3,(H,32,33)

InChI Key

ONLMUMPTRGEPCH-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Chamaecrista kleinii	LOTUS Database	35616633
Mentha aquatica	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Pedalium murex	LOTUS Database	35616633
Rhizophora apiculata	LOTUS Database	35616633
Taraxacum officinale	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Triticum aestivum	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as very long-chain fatty acids. These are fatty acids with an aliphatic tail that contains at least 22 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Very long-chain fatty acids

Alternative Parents

Substituents

Very long-chain fatty acid
Straight chain fatty acid
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Straight chain fatty acids (LMFA01010031 )

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	10.41	ALOGPS
logP	12.93	ChemAxon
logS	-7.6	ALOGPS
pKa (Strongest Acidic)	4.95	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	29	ChemAxon
Refractivity	146.1 m³·mol⁻¹	ChemAxon
Polarizability	66.56 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

FDB006033

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Melissic acid

METLIN ID

Not Available

PubChem Compound

37982

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Melissic acid (NP0046816)

MOL for NP0046816 (Melissic acid)

3D MOL for NP0046816 (Melissic acid)

3D SDF for NP0046816 (Melissic acid)

3D-SDF for NP0046816 (Melissic acid)

PDB for NP0046816 (Melissic acid)

3D PDB for NP0046816 (Melissic acid)

SMILES for NP0046816 (Melissic acid)

INCHI for NP0046816 (Melissic acid)

Structure for NP0046816 (Melissic acid)

3D Structure for NP0046816 (Melissic acid)