NP-MRD: Showing NP-Card for Melissic acid A (NP0046064)

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Record Information

Version

2.0

Created at

2022-03-17 19:47:47 UTC

Updated at

2022-03-17 19:47:47 UTC

NP-MRD ID

NP0046064

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Melissic acid A

Description

Melissic acid A, also known as melissate or CH3-[CH2]28-COOH, 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 A is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Outside of the human body, Melissic acid A has been detected, but not quantified in, fats and oils and potato. This could make melissic acid a a potential biomarker for the consumption of these foods. Melissic acid A is a potentially toxic compound. Melissic acid A is found in Achillea biserrata, Ampelopsis japonica, Artemisia roxburghiana, Bongardia chrysogonum, Carapa guianensis, Chlorophytum arundinaceum, Cornus capitata, Dicliptera roxburghiana, Echinops niveus, Emilia sonchifolia, Haloxylon salicornicum, Hellenia speciosa, Schefflera rhododendrifolia, Lepra ophthalmiza, Nicotiana tabacum, Panax pseudoginseng, Pedalium murex, Piper sarmentosum, Prunus laurocerasus, Radermachera sinica, Rhizophora apiculata, Stellaria media, Terminalia chebula, Traversia baccharoides, Triticum turgidum, Vachellia jacquemontii and Vitex divaricata. A C30, very long straight-chain, saturated fatty acid.

Structure

MOL SDF PDB SMILES InChI

  Mrv1652309272007332D          

 32 31  0  0  0  0            999 V2000
 9995.8190 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.5339 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.2489 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.9637 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.6786 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.3942 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.1078 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.8234 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.5371 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.2528 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.9684 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.6820 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.3977 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.1154 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.8290 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.5446 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10007.2582 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.1042 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.3894 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9993.6744 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9992.9595 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9992.2426 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9991.5278 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9990.8130 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9990.0980 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9989.3831 9998.0698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9990.0980 9999.3071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10007.9739 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10008.6883 9998.4822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10009.4048 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10010.1193 9998.4822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10010.8359 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 18  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
 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
 25 27  2  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
 17 28  1  0  0  0  0
M  END

  Mrv1652309272007332D          

 32 31  0  0  0  0            999 V2000
 9995.8190 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.5339 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.2489 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.9637 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.6786 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.3942 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.1078 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.8234 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.5371 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.2528 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.9684 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.6820 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.3977 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.1154 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.8290 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.5446 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10007.2582 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.1042 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.3894 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9993.6744 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9992.9595 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9992.2426 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9991.5278 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9990.8130 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9990.0980 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9989.3831 9998.0698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9990.0980 9999.3071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10007.9739 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10008.6883 9998.4822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10009.4048 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10010.1193 9998.4822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10010.8359 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 18  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
 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
 25 27  2  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
 17 28  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0046064

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H60O2/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/h2-29H2,1H3,(H,31,32)

> <INCHI_KEY>
VHOCUJPBKOZGJD-UHFFFAOYSA-N

> <FORMULA>
C30H60O2

> <MOLECULAR_WEIGHT>
452.7962

> <EXACT_MASS>
452.459331164

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
92

> <JCHEM_AVERAGE_POLARIZABILITY>
64.41669543451202

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
triacontanoic acid

> <ALOGPS_LOGP>
10.31

> <JCHEM_LOGP>
12.480544087666669

> <ALOGPS_LOGS>
-7.53

> <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>
141.49760000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
28

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.34e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
triacontanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 27-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-SEP-20         0                                  
HETATM    1  C   UNK     0    8658.8628663.832   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    8660.1978663.064   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0    8661.5318663.832   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0    8662.8668663.064   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0    8664.2008663.832   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0    8665.5368663.064   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0    8666.8688663.832   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    8668.2048663.064   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    8669.5368663.832   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    8670.8728663.064   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0    8672.2088663.832   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0    8673.5408663.064   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0    8674.8768663.832   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    8676.2158663.064   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0    8677.5478663.832   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0    8678.8838663.064   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0    8680.2158663.832   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0    8657.5288663.064   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0    8656.1948663.832   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0    8654.8598663.064   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0    8653.5248663.832   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0    8652.1868663.064   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0    8650.8528663.832   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0    8649.5188663.064   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0    8648.1838663.832   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0    8646.8488663.064   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0    8648.1838665.373   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0    8681.5518663.064   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0    8682.8858663.833   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0    8684.2228663.064   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0    8685.5568663.833   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0    8686.8948663.064   0.000  0.00  0.00           C+0
CONECT    1    2   18                                                       
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                                                       
CONECT   17   16   28                                                       
CONECT   18    1   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   27                                                  
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   29   17                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   62    0
END

View in JSmol

Synonyms

Value	Source
1-Triacontanoic acid	ChEBI
CH3-[CH2]28-COOH	ChEBI
Melissic acid	ChEBI
Myricic acid	ChEBI
N-Triacontanoic acid	ChEBI
Triacontansaeure	ChEBI
Triacontoic acid	ChEBI
1-Triacontanoate	Generator
Melissate	Generator
Myricate	Generator
N-Triacontanoate	Generator
Triacontoate	Generator
Melissate a	Generator
Melissic acid,synthetic	HMDB
Triacontanoic acid	PhytoBank
FA(30:0)	PhytoBank

Chemical Formula

C₃₀H₆₀O₂

Average Mass

452.7962 Da

Monoisotopic Mass

452.45933 Da

IUPAC Name

triacontanoic acid

Traditional Name

triacontanoic acid

CAS Registry Number

506-50-3

SMILES

CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)=O

InChI Identifier

InChI=1S/C30H60O2/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/h2-29H2,1H3,(H,31,32)

InChI Key

VHOCUJPBKOZGJD-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Achillea biserrata	LOTUS Database	35616633
Ampelopsis japonica	LOTUS Database	35616633
Artemisia roxburghiana	LOTUS Database	35616633
Bongardia chrysogonum	LOTUS Database	35616633
Carapa guianensis	LOTUS Database	35616633
Chlorophytum arundinaceum	LOTUS Database	35616633
Cornus capitata	LOTUS Database	35616633
Dicliptera roxburghiana	LOTUS Database	35616633
Echinops niveus	LOTUS Database	35616633
Emilia sonchifolia	LOTUS Database	35616633
Haloxylon salicornicum	LOTUS Database	35616633
Hellenia speciosa	LOTUS Database	35616633
Heptapleurum rhododendrifolium	LOTUS Database	35616633
Lepra ophthalmiza	LOTUS Database	35616633
Nicotiana tabacum	LOTUS Database	35616633
Panax pseudoginseng	LOTUS Database	35616633
Pedalium murex	LOTUS Database	35616633
Piper sarmentosum	LOTUS Database	35616633
Prunus laurocerasus	LOTUS Database	35616633
Radermachera sinica	LOTUS Database	35616633
Rhizophora apiculata	LOTUS Database	35616633
Solanum tuberosum	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Stellaria media	LOTUS Database	35616633
Terminalia chebula	LOTUS Database	35616633
Traversia baccharoides	LOTUS Database	35616633
Triticum turgidum	LOTUS Database	35616633
Vachellia jacquemontii	LOTUS Database	35616633
Vitex divaricata	LOTUS Database	35616633

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

very long-chain fatty acid (CHEBI:31003 )
straight-chain saturated fatty acid (CHEBI:31003 )
Straight chain fatty acids (LMFA01010030 )

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	10.31	ALOGPS
logP	12.48	ChemAxon
logS	-7.5	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	28	ChemAxon
Refractivity	141.5 m³·mol⁻¹	ChemAxon
Polarizability	64.42 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

HMDB0030925

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB002893

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

10471

PDB ID

Not Available

ChEBI ID

31003

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Melissic acid A (NP0046064)

MOL for NP0046064 (Melissic acid A)

3D MOL for NP0046064 (Melissic acid A)

3D SDF for NP0046064 (Melissic acid A)

3D-SDF for NP0046064 (Melissic acid A)

PDB for NP0046064 (Melissic acid A)

3D PDB for NP0046064 (Melissic acid A)

SMILES for NP0046064 (Melissic acid A)

INCHI for NP0046064 (Melissic acid A)

Structure for NP0046064 (Melissic acid A)

3D Structure for NP0046064 (Melissic acid A)