Showing metabocard for Decanoate (N-C10:0) (MMDBc0031606)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-18 01:41:10 UTC
Update Date2022-08-31 18:22:26 UTC
Metabolite IDMMDBc0031606
Metabolite Identification
Common NameDecanoate (N-C10:0)
DescriptionDecanoate (n-c10:0) belongs to the class of Carboxylic Acid Salts. These are ionic derivatives of carboxylic acid. (inferred from compound structure)Decanoate (n-c10:0) is invovled in Fatty acid biosynthesis. (KEGG)Decanoic acid, or capric acid, is a saturated fatty acid. Its formula is CH3(CH2)8COOH. Salts and esters of decanoic acid are called decanoates. The term capric acid arises from the Latin capric which pertains to goats due to their olfactory similarities. Capric acid occurs naturally in coconut oil and palm kernel oil, as well as in the milk of various mammals and to a lesser extent in other animal fats. It is used in organic synthesis and industrially in the manufacture of perfumes, lubricants, greases, rubber, dyes, plastics, food additives and pharmaceuticals. Two other acids are named after goats: caproic (C6) and caprylic (C8). Along with decanoic acid, these total 15% in goat milk fat. (WikiPedia)
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007fdb07ab4ef8>


  Mrv1652303202019002D          

 12 11  0  0  0  0            999 V2000
    4.2355    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802    3.2704    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.6658    2.0329    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
  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
 10 12  2  0  0  0  0
M  CHG  1  11  -1
M  END
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3D MOL for #<Metabolite:0x00007fdb07ab4ef8>

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3D SDF for #<Metabolite:0x00007fdb07ab4ef8>

  Mrv1652303202019002D          

 12 11  0  0  0  0            999 V2000
    4.2355    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802    3.2704    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.6658    2.0329    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
  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
 10 12  2  0  0  0  0
M  CHG  1  11  -1
M  END
> <DATABASE_ID>
MMDBc0031606

> <DATABASE_NAME>
MIME

> <SMILES>
CCCCCCCCCC([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H20O2/c1-2-3-4-5-6-7-8-9-10(11)12/h2-9H2,1H3,(H,11,12)/p-1

> <INCHI_KEY>
GHVNFZFCNZKVNT-UHFFFAOYSA-M

> <FORMULA>
C10H19O2

> <MOLECULAR_WEIGHT>
171.2567

> <EXACT_MASS>
171.138504852

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
21.13959102395785

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
decanoate

> <ALOGPS_LOGP>
4.13

> <JCHEM_LOGP>
3.5891707876666663

> <ALOGPS_LOGS>
-3.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.952019655228562

> <JCHEM_POLAR_SURFACE_AREA>
40.129999999999995

> <JCHEM_REFRACTIVITY>
60.3147

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.60e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
decanoate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007fdb07ab4ef8>
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PDB for #<Metabolite:0x00007fdb07ab4ef8>
HEADER    PROTEIN                                 20-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-MAR-20         0                                  
HETATM    1  C   UNK     0       7.906   6.105   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.240   5.335   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.574   6.105   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.907   5.335   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.241   6.105   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      14.575   5.335   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      15.908   6.105   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      17.242   5.335   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      18.576   6.105   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      19.909   5.335   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      21.243   6.105   0.000  0.00  0.00           O-1
HETATM   12  O   UNK     0      19.909   3.795   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                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   22    0
END

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3D PDB for #<Metabolite:0x00007fdb07ab4ef8>
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SMILES for #<Metabolite:0x00007fdb07ab4ef8>
CCCCCCCCCC([O-])=O
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INCHI for #<Metabolite:0x00007fdb07ab4ef8>
InChI=1S/C10H20O2/c1-2-3-4-5-6-7-8-9-10(11)12/h2-9H2,1H3,(H,11,12)/p-1
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Synonyms
ValueSource
1-NonanecarboxylateChEBI
CaprateChEBI
CaprinateChEBI
CaprynateChEBI
CH3-[CH2]8-COO(-)ChEBI
Decanoic acid anionChEBI
DecoateChEBI
DecylateChEBI
N-CaprateChEBI
N-DecanoateChEBI
N-DecoateChEBI
N-DecylateChEBI
NC9H19CO2 AnionChEBI
1-Nonanecarboxylic acidGenerator
Capric acidGenerator
Caprinic acidGenerator
Caprynic acidGenerator
Decanoate anionGenerator
Decoic acidGenerator
Decylic acidGenerator
N-Capric acidGenerator
N-Decanoic acidGenerator
N-Decoic acidGenerator
N-Decylic acidGenerator
Decanoic acid (N-C10:0)Generator
Decanoic acidGenerator
Molecular FormulaC10H19O2
Average Mass171.2567
Monoisotopic Mass171.138504852
IUPAC Namedecanoate
Traditional Namedecanoate
CAS Registry NumberNot Available
SMILES
CCCCCCCCCC([O-])=O
InChI Identifier
InChI=1S/C10H20O2/c1-2-3-4-5-6-7-8-9-10(11)12/h2-9H2,1H3,(H,11,12)/p-1
InChI KeyGHVNFZFCNZKVNT-UHFFFAOYSA-M