Hmdb loader
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 08:15:24 UTC
Update Date2021-09-24 08:15:24 UTC
HMDB IDHMDB0304236
Secondary Accession NumbersNone
Metabolite Identification
Common Name7,8-diaminopelargonate
Description7,8-diaminononanoate, also known as 7,8-dap or 7,8-diaminopelargonic acid, is a member of the class of compounds known as medium-chain fatty acids. Medium-chain fatty acids are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms. Thus, 7,8-diaminononanoate is considered to be a fatty acid lipid molecule. 7,8-diaminononanoate is slightly soluble (in water) and a weakly acidic compound (based on its pKa). 7,8-diaminononanoate can be found in a number of food items such as devilfish, walnut, rapini, and swamp cabbage, which makes 7,8-diaminononanoate a potential biomarker for the consumption of these food products. 7,8-diaminononanoate exists in E.coli (prokaryote) and yeast (eukaryote).
Structure
Thumb
Synonyms
ValueSource
7,8-DAPChEBI
7,8-DAPAChEBI
7,8-DiaminononanoateChEBI
7,8-Diaminopelargonic acidChEBI
DAPChEBI
DAPAChEBI
7,8-DiaminopelargonateGenerator
7,8-Diaminononanoic acidGenerator
Chemical FormulaC9H20N2O2
Average Molecular Weight188.2673
Monoisotopic Molecular Weight188.152477894
IUPAC Name7,8-diaminononanoic acid
Traditional Name7,8-diaminopelargonic acid
CAS Registry NumberNot Available
SMILES
CC(N)C(N)CCCCCC(O)=O
InChI Identifier
InChI=1S/C9H20N2O2/c1-7(10)8(11)5-3-2-4-6-9(12)13/h7-8H,2-6,10-11H2,1H3,(H,12,13)
InChI KeyKCEGBPIYGIWCDH-UHFFFAOYSA-N
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
  • Amino fatty acid
  • Branched fatty acid
  • Methyl-branched fatty acid
  • Amino acid or derivatives
  • Amino acid
  • Carboxylic acid derivative
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Amine
  • Organooxygen compound
  • Organonitrogen compound
  • Primary amine
  • Primary aliphatic amine
  • Hydrocarbon derivative
  • Organic oxide
  • Carbonyl group
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • 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
logP-2.1ALOGPS
logP-1.9ChemAxon
logS-1.6ALOGPS
pKa (Strongest Acidic)4.73ChemAxon
pKa (Strongest Basic)9.97ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area89.34 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity51.3 m³·mol⁻¹ChemAxon
Polarizability21.87 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]+145.77132859911
AllCCS[M+H-H2O]+142.06532859911
AllCCS[M+Na]+150.20932859911
AllCCS[M+NH4]+149.21732859911
AllCCS[M-H]-144.0132859911
AllCCS[M+Na-2H]-145.35432859911
AllCCS[M+HCOO]-146.91932859911
DeepCCS[M+H]+144.33130932474
DeepCCS[M-H]-140.50430932474
DeepCCS[M-2H]-177.55330932474
DeepCCS[M+Na]+153.2230932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
7,8-diaminopelargonate,2TMS,isomer #1CC(N[Si](C)(C)C)C(N)CCCCCC(=O)O[Si](C)(C)C1861.5Semi standard non polar33892256
7,8-diaminopelargonate,2TMS,isomer #1CC(N[Si](C)(C)C)C(N)CCCCCC(=O)O[Si](C)(C)C1885.7Standard non polar33892256
7,8-diaminopelargonate,2TMS,isomer #1CC(N[Si](C)(C)C)C(N)CCCCCC(=O)O[Si](C)(C)C2664.9Standard polar33892256
7,8-diaminopelargonate,2TMS,isomer #2CC(N)C(CCCCCC(=O)O[Si](C)(C)C)N[Si](C)(C)C1860.9Semi standard non polar33892256
7,8-diaminopelargonate,2TMS,isomer #2CC(N)C(CCCCCC(=O)O[Si](C)(C)C)N[Si](C)(C)C1885.4Standard non polar33892256
7,8-diaminopelargonate,2TMS,isomer #2CC(N)C(CCCCCC(=O)O[Si](C)(C)C)N[Si](C)(C)C2648.2Standard polar33892256
7,8-diaminopelargonate,2TMS,isomer #3CC(N[Si](C)(C)C)C(CCCCCC(=O)O)N[Si](C)(C)C1934.6Semi standard non polar33892256
7,8-diaminopelargonate,2TMS,isomer #3CC(N[Si](C)(C)C)C(CCCCCC(=O)O)N[Si](C)(C)C1883.9Standard non polar33892256
7,8-diaminopelargonate,2TMS,isomer #3CC(N[Si](C)(C)C)C(CCCCCC(=O)O)N[Si](C)(C)C2313.4Standard polar33892256
7,8-diaminopelargonate,2TMS,isomer #4CC(C(N)CCCCCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C2022.3Semi standard non polar33892256
7,8-diaminopelargonate,2TMS,isomer #4CC(C(N)CCCCCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C1951.6Standard non polar33892256
7,8-diaminopelargonate,2TMS,isomer #4CC(C(N)CCCCCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C2683.6Standard polar33892256
7,8-diaminopelargonate,2TMS,isomer #5CC(N)C(CCCCCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C2035.4Semi standard non polar33892256
7,8-diaminopelargonate,2TMS,isomer #5CC(N)C(CCCCCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C1955.4Standard non polar33892256
7,8-diaminopelargonate,2TMS,isomer #5CC(N)C(CCCCCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C2648.6Standard polar33892256
7,8-diaminopelargonate,3TMS,isomer #1CC(N[Si](C)(C)C)C(CCCCCC(=O)O[Si](C)(C)C)N[Si](C)(C)C1939.0Semi standard non polar33892256
7,8-diaminopelargonate,3TMS,isomer #1CC(N[Si](C)(C)C)C(CCCCCC(=O)O[Si](C)(C)C)N[Si](C)(C)C2000.2Standard non polar33892256
7,8-diaminopelargonate,3TMS,isomer #1CC(N[Si](C)(C)C)C(CCCCCC(=O)O[Si](C)(C)C)N[Si](C)(C)C2074.3Standard polar33892256
7,8-diaminopelargonate,3TMS,isomer #2CC(C(N)CCCCCC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2031.4Semi standard non polar33892256
7,8-diaminopelargonate,3TMS,isomer #2CC(C(N)CCCCCC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2063.9Standard non polar33892256
7,8-diaminopelargonate,3TMS,isomer #2CC(C(N)CCCCCC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2520.0Standard polar33892256
7,8-diaminopelargonate,3TMS,isomer #3CC(N)C(CCCCCC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2037.3Semi standard non polar33892256
7,8-diaminopelargonate,3TMS,isomer #3CC(N)C(CCCCCC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2071.4Standard non polar33892256
7,8-diaminopelargonate,3TMS,isomer #3CC(N)C(CCCCCC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2469.0Standard polar33892256
7,8-diaminopelargonate,3TMS,isomer #4CC(C(CCCCCC(=O)O)N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2112.0Semi standard non polar33892256
7,8-diaminopelargonate,3TMS,isomer #4CC(C(CCCCCC(=O)O)N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2043.7Standard non polar33892256
7,8-diaminopelargonate,3TMS,isomer #4CC(C(CCCCCC(=O)O)N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2255.8Standard polar33892256
7,8-diaminopelargonate,3TMS,isomer #5CC(N[Si](C)(C)C)C(CCCCCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C2127.7Semi standard non polar33892256
7,8-diaminopelargonate,3TMS,isomer #5CC(N[Si](C)(C)C)C(CCCCCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C2036.1Standard non polar33892256
7,8-diaminopelargonate,3TMS,isomer #5CC(N[Si](C)(C)C)C(CCCCCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C2239.6Standard polar33892256
7,8-diaminopelargonate,4TMS,isomer #1CC(C(CCCCCC(=O)O[Si](C)(C)C)N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2122.3Semi standard non polar33892256
7,8-diaminopelargonate,4TMS,isomer #1CC(C(CCCCCC(=O)O[Si](C)(C)C)N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2147.6Standard non polar33892256
7,8-diaminopelargonate,4TMS,isomer #1CC(C(CCCCCC(=O)O[Si](C)(C)C)N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2056.3Standard polar33892256
7,8-diaminopelargonate,4TMS,isomer #2CC(N[Si](C)(C)C)C(CCCCCC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2138.0Semi standard non polar33892256
7,8-diaminopelargonate,4TMS,isomer #2CC(N[Si](C)(C)C)C(CCCCCC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2143.4Standard non polar33892256
7,8-diaminopelargonate,4TMS,isomer #2CC(N[Si](C)(C)C)C(CCCCCC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2043.3Standard polar33892256
7,8-diaminopelargonate,4TMS,isomer #3CC(C(CCCCCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2279.4Semi standard non polar33892256
7,8-diaminopelargonate,4TMS,isomer #3CC(C(CCCCCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2180.2Standard non polar33892256
7,8-diaminopelargonate,4TMS,isomer #3CC(C(CCCCCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2205.8Standard polar33892256
7,8-diaminopelargonate,5TMS,isomer #1CC(C(CCCCCC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2346.4Semi standard non polar33892256
7,8-diaminopelargonate,5TMS,isomer #1CC(C(CCCCCC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2262.0Standard non polar33892256
7,8-diaminopelargonate,5TMS,isomer #1CC(C(CCCCCC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2019.0Standard polar33892256
7,8-diaminopelargonate,2TBDMS,isomer #1CC(N[Si](C)(C)C(C)(C)C)C(N)CCCCCC(=O)O[Si](C)(C)C(C)(C)C2325.1Semi standard non polar33892256
7,8-diaminopelargonate,2TBDMS,isomer #1CC(N[Si](C)(C)C(C)(C)C)C(N)CCCCCC(=O)O[Si](C)(C)C(C)(C)C2304.1Standard non polar33892256
7,8-diaminopelargonate,2TBDMS,isomer #1CC(N[Si](C)(C)C(C)(C)C)C(N)CCCCCC(=O)O[Si](C)(C)C(C)(C)C2734.9Standard polar33892256
7,8-diaminopelargonate,2TBDMS,isomer #2CC(N)C(CCCCCC(=O)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C2326.3Semi standard non polar33892256
7,8-diaminopelargonate,2TBDMS,isomer #2CC(N)C(CCCCCC(=O)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C2310.1Standard non polar33892256
7,8-diaminopelargonate,2TBDMS,isomer #2CC(N)C(CCCCCC(=O)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C2696.0Standard polar33892256
7,8-diaminopelargonate,2TBDMS,isomer #3CC(N[Si](C)(C)C(C)(C)C)C(CCCCCC(=O)O)N[Si](C)(C)C(C)(C)C2408.6Semi standard non polar33892256
7,8-diaminopelargonate,2TBDMS,isomer #3CC(N[Si](C)(C)C(C)(C)C)C(CCCCCC(=O)O)N[Si](C)(C)C(C)(C)C2317.9Standard non polar33892256
7,8-diaminopelargonate,2TBDMS,isomer #3CC(N[Si](C)(C)C(C)(C)C)C(CCCCCC(=O)O)N[Si](C)(C)C(C)(C)C2462.4Standard polar33892256
7,8-diaminopelargonate,2TBDMS,isomer #4CC(C(N)CCCCCC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2454.4Semi standard non polar33892256
7,8-diaminopelargonate,2TBDMS,isomer #4CC(C(N)CCCCCC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2367.2Standard non polar33892256
7,8-diaminopelargonate,2TBDMS,isomer #4CC(C(N)CCCCCC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2722.8Standard polar33892256
7,8-diaminopelargonate,2TBDMS,isomer #5CC(N)C(CCCCCC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2435.3Semi standard non polar33892256
7,8-diaminopelargonate,2TBDMS,isomer #5CC(N)C(CCCCCC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2359.8Standard non polar33892256
7,8-diaminopelargonate,2TBDMS,isomer #5CC(N)C(CCCCCC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2674.2Standard polar33892256
7,8-diaminopelargonate,3TBDMS,isomer #1CC(N[Si](C)(C)C(C)(C)C)C(CCCCCC(=O)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C2596.1Semi standard non polar33892256
7,8-diaminopelargonate,3TBDMS,isomer #1CC(N[Si](C)(C)C(C)(C)C)C(CCCCCC(=O)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C2559.9Standard non polar33892256
7,8-diaminopelargonate,3TBDMS,isomer #1CC(N[Si](C)(C)C(C)(C)C)C(CCCCCC(=O)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C2420.1Standard polar33892256
7,8-diaminopelargonate,3TBDMS,isomer #2CC(C(N)CCCCCC(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2721.5Semi standard non polar33892256
7,8-diaminopelargonate,3TBDMS,isomer #2CC(C(N)CCCCCC(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2641.7Standard non polar33892256
7,8-diaminopelargonate,3TBDMS,isomer #2CC(C(N)CCCCCC(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2684.3Standard polar33892256
7,8-diaminopelargonate,3TBDMS,isomer #3CC(N)C(CCCCCC(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2700.0Semi standard non polar33892256
7,8-diaminopelargonate,3TBDMS,isomer #3CC(N)C(CCCCCC(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2635.8Standard non polar33892256
7,8-diaminopelargonate,3TBDMS,isomer #3CC(N)C(CCCCCC(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2629.1Standard polar33892256
7,8-diaminopelargonate,3TBDMS,isomer #4CC(C(CCCCCC(=O)O)N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2795.5Semi standard non polar33892256
7,8-diaminopelargonate,3TBDMS,isomer #4CC(C(CCCCCC(=O)O)N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2633.6Standard non polar33892256
7,8-diaminopelargonate,3TBDMS,isomer #4CC(C(CCCCCC(=O)O)N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2519.2Standard polar33892256
7,8-diaminopelargonate,3TBDMS,isomer #5CC(N[Si](C)(C)C(C)(C)C)C(CCCCCC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2783.3Semi standard non polar33892256
7,8-diaminopelargonate,3TBDMS,isomer #5CC(N[Si](C)(C)C(C)(C)C)C(CCCCCC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2611.9Standard non polar33892256
7,8-diaminopelargonate,3TBDMS,isomer #5CC(N[Si](C)(C)C(C)(C)C)C(CCCCCC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2512.9Standard polar33892256
7,8-diaminopelargonate,4TBDMS,isomer #1CC(C(CCCCCC(=O)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3013.6Semi standard non polar33892256
7,8-diaminopelargonate,4TBDMS,isomer #1CC(C(CCCCCC(=O)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2841.5Standard non polar33892256
7,8-diaminopelargonate,4TBDMS,isomer #1CC(C(CCCCCC(=O)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2489.3Standard polar33892256
7,8-diaminopelargonate,4TBDMS,isomer #2CC(N[Si](C)(C)C(C)(C)C)C(CCCCCC(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3016.4Semi standard non polar33892256
7,8-diaminopelargonate,4TBDMS,isomer #2CC(N[Si](C)(C)C(C)(C)C)C(CCCCCC(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2823.6Standard non polar33892256
7,8-diaminopelargonate,4TBDMS,isomer #2CC(N[Si](C)(C)C(C)(C)C)C(CCCCCC(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2481.8Standard polar33892256
7,8-diaminopelargonate,4TBDMS,isomer #3CC(C(CCCCCC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3139.3Semi standard non polar33892256
7,8-diaminopelargonate,4TBDMS,isomer #3CC(C(CCCCCC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2875.2Standard non polar33892256
7,8-diaminopelargonate,4TBDMS,isomer #3CC(C(CCCCCC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2536.2Standard polar33892256
7,8-diaminopelargonate,5TBDMS,isomer #1CC(C(CCCCCC(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3389.7Semi standard non polar33892256
7,8-diaminopelargonate,5TBDMS,isomer #1CC(C(CCCCCC(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3085.1Standard non polar33892256
7,8-diaminopelargonate,5TBDMS,isomer #1CC(C(CCCCCC(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2529.9Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 7,8-diaminopelargonate GC-MS (Non-derivatized) - 70eV, Positivesplash10-006x-9200000000-fd0faf23da0cbcd412102016-09-22Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7,8-diaminopelargonate 10V, Positive-QTOFsplash10-0fk9-0900000000-39e0da306191504f1d682015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7,8-diaminopelargonate 20V, Positive-QTOFsplash10-0fmi-0900000000-a82a50cebd045c97de7a2015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7,8-diaminopelargonate 40V, Positive-QTOFsplash10-01t9-9800000000-c5d5b7d14b667632e6d92015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7,8-diaminopelargonate 10V, Negative-QTOFsplash10-000i-0900000000-b1acc9015cbd51ded6a62015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7,8-diaminopelargonate 20V, Negative-QTOFsplash10-00ku-1900000000-d93aaa190ec6fc69ae552015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7,8-diaminopelargonate 40V, Negative-QTOFsplash10-0a4l-9600000000-c2b5f7eab5c98e05698b2015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7,8-diaminopelargonate 10V, Positive-QTOFsplash10-00dr-0900000000-4b3f8bf19bc57391e0df2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7,8-diaminopelargonate 20V, Positive-QTOFsplash10-0nba-8900000000-1f5731eeab1952ed8e862021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7,8-diaminopelargonate 40V, Positive-QTOFsplash10-0a5d-9200000000-b93fffc3d8ed727c4abc2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7,8-diaminopelargonate 10V, Negative-QTOFsplash10-000i-0900000000-d21a66b2d0094d0082ca2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7,8-diaminopelargonate 20V, Negative-QTOFsplash10-000l-1900000000-074fb3990cbfd1d68a3a2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7,8-diaminopelargonate 40V, Negative-QTOFsplash10-0006-9300000000-e973f7f13c9147ebb1912021-10-21Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)2022-08-20Wishart 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 IDFDB030615
KNApSAcK IDC00000759
Chemspider ID632
KEGG Compound IDC01037
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound652
PDB IDNot Available
ChEBI ID2247
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