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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-08-28 19:30:24 UTC
Update Date2021-09-26 22:48:54 UTC
HMDB IDHMDB0242241
Secondary Accession NumbersNone
Metabolite Identification
Common Name(+)-2-Amino-7-phosphonoheptanoic acid
Description(+)-2-Amino-7-phosphonoheptanoic acid, also known as ap-7 compound or D-AP7, belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon). Based on a literature review a significant number of articles have been published on (+)-2-Amino-7-phosphonoheptanoic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). (+)-2-amino-7-phosphonoheptanoic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (+)-2-Amino-7-phosphonoheptanoic acid is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
Thumb
Synonyms
ValueSource
(+)-2-Amino-7-phosphonoheptanoateGenerator
2-Amino-7-phosphonoheptanoateHMDB
(+--)-2-Amino-7-phosphonoheptanoic acidHMDB
2-Amino-7-phosphoheptanoic acidHMDB
2-Amino-7-phosphonoheptanoic acid, (S)-isomerHMDB
2-Amino-7-phosphonoheptanoic acid, (R)-isomerHMDB
AP-7 compoundHMDB
AP-7HMDB
2-Amino-7-phosphonoheptanoic acid, (+-)-isomerHMDB
D-AP7HMDB
Chemical FormulaC7H16NO5P
Average Molecular Weight225.181
Monoisotopic Molecular Weight225.076609617
IUPAC Name2-amino-7-phosphonoheptanoic acid
Traditional NameAP-7 (drug)
CAS Registry NumberNot Available
SMILES
NC(CCCCCP(O)(O)=O)C(O)=O
InChI Identifier
InChI=1S/C7H16NO5P/c8-6(7(9)10)4-2-1-3-5-14(11,12)13/h6H,1-5,8H2,(H,9,10)(H2,11,12,13)
InChI KeyMYDMWESTDPJANS-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon).
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentAlpha amino acids
Alternative Parents
Substituents
  • Alpha-amino acid
  • Medium-chain fatty acid
  • Fatty acyl
  • Fatty acid
  • Organophosphonic acid
  • Organophosphonic acid derivative
  • Amino acid
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Organic nitrogen compound
  • Primary amine
  • Organophosphorus compound
  • Organooxygen compound
  • Organonitrogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Primary aliphatic amine
  • Organic oxygen compound
  • Carbonyl group
  • Amine
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
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-1.9ALOGPS
logP-2.3ChemAxon
logS-1.2ALOGPS
pKa (Strongest Acidic)1.71ChemAxon
pKa (Strongest Basic)9.56ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area120.85 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity49.79 m³·mol⁻¹ChemAxon
Polarizability21.25 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
DeepCCS[M+H]+141.59930932474
DeepCCS[M-H]-137.76730932474
DeepCCS[M-2H]-175.49930932474
DeepCCS[M+Na]+151.16430932474
AllCCS[M+H]+147.232859911
AllCCS[M+H-H2O]+143.732859911
AllCCS[M+NH4]+150.532859911
AllCCS[M+Na]+151.432859911
AllCCS[M-H]-143.632859911
AllCCS[M+Na-2H]-144.532859911
AllCCS[M+HCOO]-145.632859911

Predicted Kovats Retention Indices

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
(+)-2-Amino-7-phosphonoheptanoic acid,1TMS,isomer #1C[Si](C)(C)OC(=O)C(N)CCCCCP(=O)(O)O2076.4Semi standard non polar33892256
(+)-2-Amino-7-phosphonoheptanoic acid,1TMS,isomer #1C[Si](C)(C)OC(=O)C(N)CCCCCP(=O)(O)O1950.4Standard non polar33892256
(+)-2-Amino-7-phosphonoheptanoic acid,1TMS,isomer #1C[Si](C)(C)OC(=O)C(N)CCCCCP(=O)(O)O3626.4Standard polar33892256
(+)-2-Amino-7-phosphonoheptanoic acid,1TMS,isomer #2C[Si](C)(C)OP(=O)(O)CCCCCC(N)C(=O)O2104.1Semi standard non polar33892256
(+)-2-Amino-7-phosphonoheptanoic acid,1TMS,isomer #2C[Si](C)(C)OP(=O)(O)CCCCCC(N)C(=O)O1966.9Standard non polar33892256
(+)-2-Amino-7-phosphonoheptanoic acid,1TMS,isomer #2C[Si](C)(C)OP(=O)(O)CCCCCC(N)C(=O)O3586.0Standard polar33892256
(+)-2-Amino-7-phosphonoheptanoic acid,1TMS,isomer #3C[Si](C)(C)NC(CCCCCP(=O)(O)O)C(=O)O2191.5Semi standard non polar33892256
(+)-2-Amino-7-phosphonoheptanoic acid,1TMS,isomer #3C[Si](C)(C)NC(CCCCCP(=O)(O)O)C(=O)O1980.4Standard non polar33892256
(+)-2-Amino-7-phosphonoheptanoic acid,1TMS,isomer #3C[Si](C)(C)NC(CCCCCP(=O)(O)O)C(=O)O3594.0Standard polar33892256
(+)-2-Amino-7-phosphonoheptanoic acid,2TMS,isomer #1C[Si](C)(C)OC(=O)C(N)CCCCCP(=O)(O)O[Si](C)(C)C2092.0Semi standard non polar33892256
(+)-2-Amino-7-phosphonoheptanoic acid,2TMS,isomer #1C[Si](C)(C)OC(=O)C(N)CCCCCP(=O)(O)O[Si](C)(C)C2073.0Standard non polar33892256
(+)-2-Amino-7-phosphonoheptanoic acid,2TMS,isomer #1C[Si](C)(C)OC(=O)C(N)CCCCCP(=O)(O)O[Si](C)(C)C3070.0Standard polar33892256
(+)-2-Amino-7-phosphonoheptanoic acid,2TMS,isomer #2C[Si](C)(C)NC(CCCCCP(=O)(O)O)C(=O)O[Si](C)(C)C2159.4Semi standard non polar33892256
(+)-2-Amino-7-phosphonoheptanoic acid,2TMS,isomer #2C[Si](C)(C)NC(CCCCCP(=O)(O)O)C(=O)O[Si](C)(C)C2089.4Standard non polar33892256
(+)-2-Amino-7-phosphonoheptanoic acid,2TMS,isomer #2C[Si](C)(C)NC(CCCCCP(=O)(O)O)C(=O)O[Si](C)(C)C3144.9Standard polar33892256
(+)-2-Amino-7-phosphonoheptanoic acid,2TMS,isomer #3C[Si](C)(C)OP(=O)(CCCCCC(N)C(=O)O)O[Si](C)(C)C2103.8Semi standard non polar33892256
(+)-2-Amino-7-phosphonoheptanoic acid,2TMS,isomer #3C[Si](C)(C)OP(=O)(CCCCCC(N)C(=O)O)O[Si](C)(C)C2066.9Standard non polar33892256
(+)-2-Amino-7-phosphonoheptanoic acid,2TMS,isomer #3C[Si](C)(C)OP(=O)(CCCCCC(N)C(=O)O)O[Si](C)(C)C3088.3Standard polar33892256
(+)-2-Amino-7-phosphonoheptanoic acid,2TMS,isomer #4C[Si](C)(C)NC(CCCCCP(=O)(O)O[Si](C)(C)C)C(=O)O2211.5Semi standard non polar33892256
(+)-2-Amino-7-phosphonoheptanoic acid,2TMS,isomer #4C[Si](C)(C)NC(CCCCCP(=O)(O)O[Si](C)(C)C)C(=O)O2113.0Standard non polar33892256
(+)-2-Amino-7-phosphonoheptanoic acid,2TMS,isomer #4C[Si](C)(C)NC(CCCCCP(=O)(O)O[Si](C)(C)C)C(=O)O2903.9Standard polar33892256
(+)-2-Amino-7-phosphonoheptanoic acid,2TMS,isomer #5C[Si](C)(C)N(C(CCCCCP(=O)(O)O)C(=O)O)[Si](C)(C)C2324.7Semi standard non polar33892256
(+)-2-Amino-7-phosphonoheptanoic acid,2TMS,isomer #5C[Si](C)(C)N(C(CCCCCP(=O)(O)O)C(=O)O)[Si](C)(C)C2158.9Standard non polar33892256
(+)-2-Amino-7-phosphonoheptanoic acid,2TMS,isomer #5C[Si](C)(C)N(C(CCCCCP(=O)(O)O)C(=O)O)[Si](C)(C)C3283.5Standard polar33892256
(+)-2-Amino-7-phosphonoheptanoic acid,3TMS,isomer #1C[Si](C)(C)OC(=O)C(N)CCCCCP(=O)(O[Si](C)(C)C)O[Si](C)(C)C2117.8Semi standard non polar33892256
(+)-2-Amino-7-phosphonoheptanoic acid,3TMS,isomer #1C[Si](C)(C)OC(=O)C(N)CCCCCP(=O)(O[Si](C)(C)C)O[Si](C)(C)C2146.0Standard non polar33892256
(+)-2-Amino-7-phosphonoheptanoic acid,3TMS,isomer #1C[Si](C)(C)OC(=O)C(N)CCCCCP(=O)(O[Si](C)(C)C)O[Si](C)(C)C2739.4Standard polar33892256
(+)-2-Amino-7-phosphonoheptanoic acid,3TMS,isomer #2C[Si](C)(C)NC(CCCCCP(=O)(O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C2188.0Semi standard non polar33892256
(+)-2-Amino-7-phosphonoheptanoic acid,3TMS,isomer #2C[Si](C)(C)NC(CCCCCP(=O)(O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C2176.3Standard non polar33892256
(+)-2-Amino-7-phosphonoheptanoic acid,3TMS,isomer #2C[Si](C)(C)NC(CCCCCP(=O)(O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C2609.6Standard polar33892256
(+)-2-Amino-7-phosphonoheptanoic acid,3TMS,isomer #3C[Si](C)(C)OC(=O)C(CCCCCP(=O)(O)O)N([Si](C)(C)C)[Si](C)(C)C2313.2Semi standard non polar33892256
(+)-2-Amino-7-phosphonoheptanoic acid,3TMS,isomer #3C[Si](C)(C)OC(=O)C(CCCCCP(=O)(O)O)N([Si](C)(C)C)[Si](C)(C)C2222.4Standard non polar33892256
(+)-2-Amino-7-phosphonoheptanoic acid,3TMS,isomer #3C[Si](C)(C)OC(=O)C(CCCCCP(=O)(O)O)N([Si](C)(C)C)[Si](C)(C)C2936.9Standard polar33892256
(+)-2-Amino-7-phosphonoheptanoic acid,3TMS,isomer #4C[Si](C)(C)NC(CCCCCP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O2230.2Semi standard non polar33892256
(+)-2-Amino-7-phosphonoheptanoic acid,3TMS,isomer #4C[Si](C)(C)NC(CCCCCP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O2186.4Standard non polar33892256
(+)-2-Amino-7-phosphonoheptanoic acid,3TMS,isomer #4C[Si](C)(C)NC(CCCCCP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O2493.8Standard polar33892256
(+)-2-Amino-7-phosphonoheptanoic acid,3TMS,isomer #5C[Si](C)(C)OP(=O)(O)CCCCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C2328.9Semi standard non polar33892256
(+)-2-Amino-7-phosphonoheptanoic acid,3TMS,isomer #5C[Si](C)(C)OP(=O)(O)CCCCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C2224.1Standard non polar33892256
(+)-2-Amino-7-phosphonoheptanoic acid,3TMS,isomer #5C[Si](C)(C)OP(=O)(O)CCCCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C2740.9Standard polar33892256
(+)-2-Amino-7-phosphonoheptanoic acid,4TMS,isomer #1C[Si](C)(C)NC(CCCCCP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O[Si](C)(C)C2212.1Semi standard non polar33892256
(+)-2-Amino-7-phosphonoheptanoic acid,4TMS,isomer #1C[Si](C)(C)NC(CCCCCP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O[Si](C)(C)C2244.7Standard non polar33892256
(+)-2-Amino-7-phosphonoheptanoic acid,4TMS,isomer #1C[Si](C)(C)NC(CCCCCP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O[Si](C)(C)C2293.0Standard polar33892256
(+)-2-Amino-7-phosphonoheptanoic acid,4TMS,isomer #2C[Si](C)(C)OC(=O)C(CCCCCP(=O)(O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2328.4Semi standard non polar33892256
(+)-2-Amino-7-phosphonoheptanoic acid,4TMS,isomer #2C[Si](C)(C)OC(=O)C(CCCCCP(=O)(O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2286.3Standard non polar33892256
(+)-2-Amino-7-phosphonoheptanoic acid,4TMS,isomer #2C[Si](C)(C)OC(=O)C(CCCCCP(=O)(O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2515.0Standard polar33892256
(+)-2-Amino-7-phosphonoheptanoic acid,4TMS,isomer #3C[Si](C)(C)OP(=O)(CCCCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C2341.9Semi standard non polar33892256
(+)-2-Amino-7-phosphonoheptanoic acid,4TMS,isomer #3C[Si](C)(C)OP(=O)(CCCCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C2298.1Standard non polar33892256
(+)-2-Amino-7-phosphonoheptanoic acid,4TMS,isomer #3C[Si](C)(C)OP(=O)(CCCCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C2409.7Standard polar33892256
(+)-2-Amino-7-phosphonoheptanoic acid,5TMS,isomer #1C[Si](C)(C)OC(=O)C(CCCCCP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2358.0Semi standard non polar33892256
(+)-2-Amino-7-phosphonoheptanoic acid,5TMS,isomer #1C[Si](C)(C)OC(=O)C(CCCCCP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2329.2Standard non polar33892256
(+)-2-Amino-7-phosphonoheptanoic acid,5TMS,isomer #1C[Si](C)(C)OC(=O)C(CCCCCP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2268.3Standard polar33892256
(+)-2-Amino-7-phosphonoheptanoic acid,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(N)CCCCCP(=O)(O)O2356.3Semi standard non polar33892256
(+)-2-Amino-7-phosphonoheptanoic acid,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(N)CCCCCP(=O)(O)O2174.2Standard non polar33892256
(+)-2-Amino-7-phosphonoheptanoic acid,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(N)CCCCCP(=O)(O)O3668.5Standard polar33892256
(+)-2-Amino-7-phosphonoheptanoic acid,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OP(=O)(O)CCCCCC(N)C(=O)O2340.1Semi standard non polar33892256
(+)-2-Amino-7-phosphonoheptanoic acid,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OP(=O)(O)CCCCCC(N)C(=O)O2199.9Standard non polar33892256
(+)-2-Amino-7-phosphonoheptanoic acid,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OP(=O)(O)CCCCCC(N)C(=O)O3600.9Standard polar33892256
(+)-2-Amino-7-phosphonoheptanoic acid,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC(CCCCCP(=O)(O)O)C(=O)O2432.8Semi standard non polar33892256
(+)-2-Amino-7-phosphonoheptanoic acid,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC(CCCCCP(=O)(O)O)C(=O)O2229.6Standard non polar33892256
(+)-2-Amino-7-phosphonoheptanoic acid,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC(CCCCCP(=O)(O)O)C(=O)O3571.7Standard polar33892256
(+)-2-Amino-7-phosphonoheptanoic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(N)CCCCCP(=O)(O)O[Si](C)(C)C(C)(C)C2562.5Semi standard non polar33892256
(+)-2-Amino-7-phosphonoheptanoic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(N)CCCCCP(=O)(O)O[Si](C)(C)C(C)(C)C2508.5Standard non polar33892256
(+)-2-Amino-7-phosphonoheptanoic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(N)CCCCCP(=O)(O)O[Si](C)(C)C(C)(C)C3167.4Standard polar33892256
(+)-2-Amino-7-phosphonoheptanoic acid,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(CCCCCP(=O)(O)O)C(=O)O[Si](C)(C)C(C)(C)C2639.8Semi standard non polar33892256
(+)-2-Amino-7-phosphonoheptanoic acid,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(CCCCCP(=O)(O)O)C(=O)O[Si](C)(C)C(C)(C)C2546.0Standard non polar33892256
(+)-2-Amino-7-phosphonoheptanoic acid,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(CCCCCP(=O)(O)O)C(=O)O[Si](C)(C)C(C)(C)C3208.6Standard polar33892256
(+)-2-Amino-7-phosphonoheptanoic acid,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OP(=O)(CCCCCC(N)C(=O)O)O[Si](C)(C)C(C)(C)C2597.9Semi standard non polar33892256
(+)-2-Amino-7-phosphonoheptanoic acid,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OP(=O)(CCCCCC(N)C(=O)O)O[Si](C)(C)C(C)(C)C2505.2Standard non polar33892256
(+)-2-Amino-7-phosphonoheptanoic acid,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OP(=O)(CCCCCC(N)C(=O)O)O[Si](C)(C)C(C)(C)C3140.8Standard polar33892256
(+)-2-Amino-7-phosphonoheptanoic acid,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)NC(CCCCCP(=O)(O)O[Si](C)(C)C(C)(C)C)C(=O)O2674.3Semi standard non polar33892256
(+)-2-Amino-7-phosphonoheptanoic acid,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)NC(CCCCCP(=O)(O)O[Si](C)(C)C(C)(C)C)C(=O)O2536.4Standard non polar33892256
(+)-2-Amino-7-phosphonoheptanoic acid,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)NC(CCCCCP(=O)(O)O[Si](C)(C)C(C)(C)C)C(=O)O3019.8Standard polar33892256
(+)-2-Amino-7-phosphonoheptanoic acid,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)N(C(CCCCCP(=O)(O)O)C(=O)O)[Si](C)(C)C(C)(C)C2751.3Semi standard non polar33892256
(+)-2-Amino-7-phosphonoheptanoic acid,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)N(C(CCCCCP(=O)(O)O)C(=O)O)[Si](C)(C)C(C)(C)C2595.3Standard non polar33892256
(+)-2-Amino-7-phosphonoheptanoic acid,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)N(C(CCCCCP(=O)(O)O)C(=O)O)[Si](C)(C)C(C)(C)C3282.4Standard polar33892256
(+)-2-Amino-7-phosphonoheptanoic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(N)CCCCCP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2790.7Semi standard non polar33892256
(+)-2-Amino-7-phosphonoheptanoic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(N)CCCCCP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2691.2Standard non polar33892256
(+)-2-Amino-7-phosphonoheptanoic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(N)CCCCCP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2894.1Standard polar33892256
(+)-2-Amino-7-phosphonoheptanoic acid,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(CCCCCP(=O)(O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2841.0Semi standard non polar33892256
(+)-2-Amino-7-phosphonoheptanoic acid,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(CCCCCP(=O)(O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2775.5Standard non polar33892256
(+)-2-Amino-7-phosphonoheptanoic acid,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(CCCCCP(=O)(O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2842.0Standard polar33892256
(+)-2-Amino-7-phosphonoheptanoic acid,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)C(CCCCCP(=O)(O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2962.4Semi standard non polar33892256
(+)-2-Amino-7-phosphonoheptanoic acid,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)C(CCCCCP(=O)(O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2845.7Standard non polar33892256
(+)-2-Amino-7-phosphonoheptanoic acid,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)C(CCCCCP(=O)(O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3062.9Standard polar33892256
(+)-2-Amino-7-phosphonoheptanoic acid,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)NC(CCCCCP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=O)O2911.7Semi standard non polar33892256
(+)-2-Amino-7-phosphonoheptanoic acid,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)NC(CCCCCP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=O)O2744.0Standard non polar33892256
(+)-2-Amino-7-phosphonoheptanoic acid,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)NC(CCCCCP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=O)O2763.1Standard polar33892256
(+)-2-Amino-7-phosphonoheptanoic acid,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)OP(=O)(O)CCCCCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2962.0Semi standard non polar33892256
(+)-2-Amino-7-phosphonoheptanoic acid,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)OP(=O)(O)CCCCCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2807.4Standard non polar33892256
(+)-2-Amino-7-phosphonoheptanoic acid,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)OP(=O)(O)CCCCCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2924.8Standard polar33892256
(+)-2-Amino-7-phosphonoheptanoic acid,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(CCCCCP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C3045.2Semi standard non polar33892256
(+)-2-Amino-7-phosphonoheptanoic acid,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(CCCCCP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2908.6Standard non polar33892256
(+)-2-Amino-7-phosphonoheptanoic acid,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(CCCCCP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2679.5Standard polar33892256
(+)-2-Amino-7-phosphonoheptanoic acid,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C(CCCCCP(=O)(O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3178.8Semi standard non polar33892256
(+)-2-Amino-7-phosphonoheptanoic acid,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C(CCCCCP(=O)(O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3007.5Standard non polar33892256
(+)-2-Amino-7-phosphonoheptanoic acid,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C(CCCCCP(=O)(O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2804.7Standard polar33892256
(+)-2-Amino-7-phosphonoheptanoic acid,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)OP(=O)(CCCCCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3200.2Semi standard non polar33892256
(+)-2-Amino-7-phosphonoheptanoic acid,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)OP(=O)(CCCCCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2951.4Standard non polar33892256
(+)-2-Amino-7-phosphonoheptanoic acid,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)OP(=O)(CCCCCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2732.9Standard polar33892256
(+)-2-Amino-7-phosphonoheptanoic acid,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(CCCCCP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3399.1Semi standard non polar33892256
(+)-2-Amino-7-phosphonoheptanoic acid,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(CCCCCP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3110.5Standard non polar33892256
(+)-2-Amino-7-phosphonoheptanoic acid,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(CCCCCP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2718.7Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - (+)-2-Amino-7-phosphonoheptanoic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-053u-9600000000-1900b458be441856bc1e2021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (+)-2-Amino-7-phosphonoheptanoic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (+)-2-Amino-7-phosphonoheptanoic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+)-2-Amino-7-phosphonoheptanoic acid 10V, Positive-QTOFsplash10-0059-1290000000-06291a3eb27216969c092021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+)-2-Amino-7-phosphonoheptanoic acid 20V, Positive-QTOFsplash10-001i-9200000000-e8c8626ade34ae637ef32021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+)-2-Amino-7-phosphonoheptanoic acid 40V, Positive-QTOFsplash10-0a4i-9000000000-74b0fbd9742a1cd4a1322021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+)-2-Amino-7-phosphonoheptanoic acid 10V, Negative-QTOFsplash10-00di-0090000000-b4670dda66220ec092212021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+)-2-Amino-7-phosphonoheptanoic acid 20V, Negative-QTOFsplash10-00di-2090000000-4778aeabd3f25e51db262021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+)-2-Amino-7-phosphonoheptanoic acid 40V, Negative-QTOFsplash10-004i-9000000000-ac60e1a81df3586638d22021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID3010
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound3122
PDB IDNot Available
ChEBI IDNot Available
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 References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]