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Showing metabocard for heptanoate (HMDB0304376)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 09:18:56 UTC
Update Date2021-09-24 09:18:59 UTC
HMDB IDHMDB0304376
Secondary Accession NumbersNone
Metabolite Identification
Common Nameheptanoate
DescriptionHeptanoic acid or heptanoate, also known as enanthylic acid, or enanthic acid, is an organic compound composed of a seven-carbon chain terminating in a carboxylic acid. It belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms. Heptanoate is a very weakly acidic compound, is slightly soluble in water, but very soluble in ethanol and ether. It is an oily Liquid with an unpleasant, rancid odor that contributes to the odor of some rancid oils. Present in essential oils, such as violet leaf oil, palm oil, it is also found in apple, feijoa fruit, clove bud, ginger, black tea, morello cherry, grapes, rice bran, scallops, leek and other foodstuffs such as strawberry jam, soups and sauces. Heptanoic acid is used in the preparation of esters, such as ethyl heptanoate, which are used in fragrances and as artificial flavors. It is one of many additives in cigarettes. Heptanoic acid is used to esterify steroids in the preparation of drugs such as testosterone enanthate, trenbolone enanthate, drostanolone enanthate, and methenolone enanthate (Primobolan). It is used as one of the components in washing solutions and used to assist lye peeling (by immersion into a lye solution) of fruit and vegetables.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0304376 (heptanoate)


  Mrv1652303202019002D          

  9  8  0  0  0  0            999 V2000
    1.0461    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    0.0000 O   0  5  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  2  0  0  0  0
  7  9  1  0  0  0  0
M  CHG  1   9  -1
M  END
Download

3D MOL for HMDB0304376 (heptanoate)

HMDB0304376
     RDKit          3D
heptanoate
 22 21  0  0  0  0  0  0  0  0999 V2000
   -3.3685    0.4518   -0.2214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1045    0.2154    0.6136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9967   -0.0075   -0.3660 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3517   -0.2575    0.2682 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3550   -0.4542   -0.8531 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7255   -0.7021   -0.2713 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1295    0.4627    0.5606 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9364    0.4595    1.7881 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7211    1.5415   -0.0828 O   0  0  0  0  0  1  0  0  0  0  0  0
   -4.1823    0.8735    0.4043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1626    1.2536   -0.9915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6599   -0.4464   -0.7873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3129   -0.7205    1.1912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9770    1.1095    1.2506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3044   -0.8005   -1.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9056    0.9367   -0.9684 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3755   -1.1333    0.9319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6917    0.6138    0.8607 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0738   -1.3563   -1.4596 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4325    0.4433   -1.4906 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6898   -1.6407    0.3324 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4919   -0.8423   -1.0565 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  2 14  1  0
  3 15  1  0
  3 16  1  0
  4 17  1  0
  4 18  1  0
  5 19  1  0
  5 20  1  0
  6 21  1  0
  6 22  1  0
M  CHG  1   9  -1
M  END
Download

3D SDF for HMDB0304376 (heptanoate)


  Mrv1652303202019002D          

  9  8  0  0  0  0            999 V2000
    1.0461    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    0.0000 O   0  5  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  2  0  0  0  0
  7  9  1  0  0  0  0
M  CHG  1   9  -1
M  END
> <DATABASE_ID>
HMDB0304376

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H14O2/c1-2-3-4-5-6-7(8)9/h2-6H2,1H3,(H,8,9)/p-1

> <INCHI_KEY>
MNWFXJYAOYHMED-UHFFFAOYSA-M

> <FORMULA>
C7H13O2

> <MOLECULAR_WEIGHT>
129.18

> <EXACT_MASS>
129.092103239

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
14.889233521971196

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
heptanoate

> <ALOGPS_LOGP>
2.45

> <JCHEM_LOGP>
2.2554647926666664

> <ALOGPS_LOGS>
-1.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.147893056329631

> <JCHEM_POLAR_SURFACE_AREA>
40.129999999999995

> <JCHEM_REFRACTIVITY>
46.5117

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.33e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
enanthate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0304376 (heptanoate)

HMDB0304376
     RDKit          3D
heptanoate
 22 21  0  0  0  0  0  0  0  0999 V2000
   -3.3685    0.4518   -0.2214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1045    0.2154    0.6136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9967   -0.0075   -0.3660 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3517   -0.2575    0.2682 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3550   -0.4542   -0.8531 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7255   -0.7021   -0.2713 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1295    0.4627    0.5606 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9364    0.4595    1.7881 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7211    1.5415   -0.0828 O   0  0  0  0  0  1  0  0  0  0  0  0
   -4.1823    0.8735    0.4043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1626    1.2536   -0.9915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6599   -0.4464   -0.7873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3129   -0.7205    1.1912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9770    1.1095    1.2506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3044   -0.8005   -1.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9056    0.9367   -0.9684 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3755   -1.1333    0.9319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6917    0.6138    0.8607 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0738   -1.3563   -1.4596 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4325    0.4433   -1.4906 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6898   -1.6407    0.3324 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4919   -0.8423   -1.0565 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  2 14  1  0
  3 15  1  0
  3 16  1  0
  4 17  1  0
  4 18  1  0
  5 19  1  0
  5 20  1  0
  6 21  1  0
  6 22  1  0
M  CHG  1   9  -1
M  END
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PDB for HMDB0304376 (heptanoate)

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       1.953   2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.286   3.437   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.287   2.667   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.621   3.437   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.955   2.667   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      11.288   3.437   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       9.955   1.127   0.000  0.00  0.00           O-1
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    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   16    0
END
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3D PDB for HMDB0304376 (heptanoate)

COMPND    HMDB0304376
HETATM    1  C1  UNL     1      -3.368   0.452  -0.221  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.104   0.215   0.614  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.997  -0.007  -0.366  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.352  -0.258   0.268  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.355  -0.454  -0.853  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.726  -0.702  -0.271  1.00  0.00           C  
HETATM    7  C7  UNL     1       3.129   0.463   0.561  1.00  0.00           C  
HETATM    8  O1  UNL     1       2.936   0.460   1.788  1.00  0.00           O  
HETATM    9  O2  UNL     1       3.721   1.541  -0.083  1.00  0.00           O1-
HETATM   10  H1  UNL     1      -4.182   0.874   0.404  1.00  0.00           H  
HETATM   11  H2  UNL     1      -3.163   1.254  -0.992  1.00  0.00           H  
HETATM   12  H3  UNL     1      -3.660  -0.446  -0.787  1.00  0.00           H  
HETATM   13  H4  UNL     1      -2.313  -0.721   1.191  1.00  0.00           H  
HETATM   14  H5  UNL     1      -1.977   1.109   1.251  1.00  0.00           H  
HETATM   15  H6  UNL     1      -1.304  -0.800  -1.050  1.00  0.00           H  
HETATM   16  H7  UNL     1      -0.906   0.937  -0.968  1.00  0.00           H  
HETATM   17  H8  UNL     1       0.375  -1.133   0.932  1.00  0.00           H  
HETATM   18  H9  UNL     1       0.692   0.614   0.861  1.00  0.00           H  
HETATM   19  H10 UNL     1       1.074  -1.356  -1.460  1.00  0.00           H  
HETATM   20  H11 UNL     1       1.432   0.443  -1.491  1.00  0.00           H  
HETATM   21  H12 UNL     1       2.690  -1.641   0.332  1.00  0.00           H  
HETATM   22  H13 UNL     1       3.492  -0.842  -1.057  1.00  0.00           H  
CONECT    1    2   10   11   12
CONECT    2    3   13   14
CONECT    3    4   15   16
CONECT    4    5   17   18
CONECT    5    6   19   20
CONECT    6    7   21   22
CONECT    7    8    8    9
END
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SMILES for HMDB0304376 (heptanoate)

CCCCCCC([O-])=O
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INCHI for HMDB0304376 (heptanoate)

InChI=1S/C7H14O2/c1-2-3-4-5-6-7(8)9/h2-6H2,1H3,(H,8,9)/p-1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
(7:0)ChEBI
1-HexanecarboxylateChEBI
CH3-[CH2]5-COO(-)ChEBI
EnanthateChEBI
EnanthylateChEBI
Heptanoic acid, ion(1-)ChEBI
HeptoateChEBI
HeptylateChEBI
N-HeptanoateChEBI
N-HeptoateChEBI
N-HeptylateChEBI
OenanthateChEBI
OenanthylateChEBI
1-Hexanecarboxylic acidGenerator
Enanthic acidGenerator
Enanthylic acidGenerator
Heptanoate, ion(1-)Generator
Heptoic acidGenerator
Heptylic acidGenerator
N-Heptanoic acidGenerator
N-Heptoic acidGenerator
N-Heptylic acidGenerator
Oenanthic acidGenerator
Oenanthylic acidGenerator
Heptanoic acidGenerator
Chemical FormulaC7H13O2
Average Molecular Weight129.18
Monoisotopic Molecular Weight129.092103239
IUPAC Nameheptanoate
Traditional Nameenanthate
CAS Registry NumberNot Available
SMILES
CCCCCCC([O-])=O
InChI Identifier
InChI=1S/C7H14O2/c1-2-3-4-5-6-7(8)9/h2-6H2,1H3,(H,8,9)/p-1
InChI KeyMNWFXJYAOYHMED-UHFFFAOYSA-M
Chemical Taxonomy
Description Belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acids and conjugates
Direct ParentMedium-chain fatty acids
Alternative Parents
Substituents
  • Medium-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
  • Organic anion
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP2.45ALOGPS
logP2.26ChemAxon
logS-1.6ALOGPS
pKa (Strongest Acidic)5.15ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area40.13 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity46.51 m³·mol⁻¹ChemAxon
Polarizability14.89 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+131.51632859911
AllCCS[M+H-H2O]+127.30232859911
AllCCS[M+Na]+136.5832859911
AllCCS[M+NH4]+135.44632859911
AllCCS[M-H]-129.08532859911
AllCCS[M+Na-2H]-131.67532859911
AllCCS[M+HCOO]-134.57132859911
DeepCCS[M+H]+142.58430932474
DeepCCS[M-H]-139.66830932474
DeepCCS[M-2H]-176.8130932474
DeepCCS[M+Na]+151.48330932474

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 202215.2255 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20224.41 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1732.4 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid404.9 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid157.9 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid263.8 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid309.8 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid487.6 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid526.0 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)103.8 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1087.0 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid363.2 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1130.5 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid339.3 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid367.4 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate467.8 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA355.4 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water143.2 seconds40023050

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - heptanoate 10V, Negative-QTOFsplash10-004i-2900000000-8ba595019ef349f979472019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - heptanoate 20V, Negative-QTOFsplash10-004r-4900000000-b4dd53a46d15401352512019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - heptanoate 40V, Negative-QTOFsplash10-00ll-9100000000-8befa79f3f4eed23fd002019-02-23Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB030902
KNApSAcK IDC00052891
Chemspider ID84004
KEGG Compound IDNot Available
BioCyc IDCPD-7619
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound93052
PDB IDNot Available
ChEBI ID32362
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available