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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 02:58:43 UTC
Update Date2022-03-07 02:56:58 UTC
HMDB IDHMDB0041309
Secondary Accession Numbers
  • HMDB41309
Metabolite Identification
Common Name(2S,4S)-Monatin
Description(2S,4S)-Monatin 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 very few articles have been published on (2S,4S)-Monatin.
Structure
Data?1563863648
Synonyms
ValueSource
(-)-MonatinHMDB
4-Amino-2-hydroxy-2-[(1H-indol-3-yl)methyl]pentanedioateGenerator
2-Amino-4-carboxy-4-hydroxy-5-(3-indolyl)pentanoic acidMeSH
4-Hydroxy-4-(indol-3-ylmethyl)glutamic acidMeSH
MonatinMeSH
(2S,4S)-4-Hydroxy-4-(indol-3-ylmethyl)glutamic acidMeSH
Chemical FormulaC14H16N2O5
Average Molecular Weight292.2872
Monoisotopic Molecular Weight292.105921632
IUPAC Name4-amino-2-hydroxy-2-(1H-indol-3-ylmethyl)pentanedioic acid
Traditional Namemonatin
CAS Registry Number146142-94-1
SMILES
NC(CC(O)(CC1=CNC2=CC=CC=C12)C(O)=O)C(O)=O
InChI Identifier
InChI=1S/C14H16N2O5/c15-10(12(17)18)6-14(21,13(19)20)5-8-7-16-11-4-2-1-3-9(8)11/h1-4,7,10,16,21H,5-6,15H2,(H,17,18)(H,19,20)
InChI KeyRMLYXMMBIZLGAQ-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
  • 3-alkylindole
  • Alpha-amino acid
  • Medium-chain hydroxy acid
  • Indole
  • Indole or derivatives
  • Medium-chain fatty acid
  • Branched fatty acid
  • Aralkylamine
  • Heterocyclic fatty acid
  • Hydroxy fatty acid
  • Amino fatty acid
  • Substituted pyrrole
  • Dicarboxylic acid or derivatives
  • Fatty acyl
  • Fatty acid
  • Benzenoid
  • Hydroxy acid
  • Alpha-hydroxy acid
  • 1,3-aminoalcohol
  • Pyrrole
  • Tertiary alcohol
  • Heteroaromatic compound
  • Amino acid
  • Carboxylic acid
  • Azacycle
  • Organoheterocyclic compound
  • Primary amine
  • Organic oxygen compound
  • Alcohol
  • Organic nitrogen compound
  • Carbonyl group
  • Hydrocarbon derivative
  • Organic oxide
  • Amine
  • Organopnictogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Primary aliphatic amine
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point216 - 220 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility4288 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility2.48 g/LALOGPS
logP-1.9ALOGPS
logP-2ChemAxon
logS-2.1ALOGPS
pKa (Strongest Acidic)2.08ChemAxon
pKa (Strongest Basic)9.15ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area136.64 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity73.16 m³·mol⁻¹ChemAxon
Polarizability28.41 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+166.13531661259
DarkChem[M-H]-163.15531661259
DeepCCS[M-2H]-191.90130932474
DeepCCS[M+Na]+167.46630932474
AllCCS[M+H]+166.832859911
AllCCS[M+H-H2O]+163.532859911
AllCCS[M+NH4]+170.032859911
AllCCS[M+Na]+170.932859911
AllCCS[M-H]-167.332859911
AllCCS[M+Na-2H]-167.232859911
AllCCS[M+HCOO]-167.232859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
(2S,4S)-MonatinNC(CC(O)(CC1=CNC2=CC=CC=C12)C(O)=O)C(O)=O3960.6Standard polar33892256
(2S,4S)-MonatinNC(CC(O)(CC1=CNC2=CC=CC=C12)C(O)=O)C(O)=O2202.6Standard non polar33892256
(2S,4S)-MonatinNC(CC(O)(CC1=CNC2=CC=CC=C12)C(O)=O)C(O)=O2965.0Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
(2S,4S)-Monatin,1TMS,isomer #1C[Si](C)(C)OC(CC1=C[NH]C2=CC=CC=C12)(CC(N)C(=O)O)C(=O)O2947.2Semi standard non polar33892256
(2S,4S)-Monatin,1TMS,isomer #2C[Si](C)(C)OC(=O)C(O)(CC1=C[NH]C2=CC=CC=C12)CC(N)C(=O)O2932.8Semi standard non polar33892256
(2S,4S)-Monatin,1TMS,isomer #3C[Si](C)(C)OC(=O)C(N)CC(O)(CC1=C[NH]C2=CC=CC=C12)C(=O)O2926.7Semi standard non polar33892256
(2S,4S)-Monatin,1TMS,isomer #4C[Si](C)(C)NC(CC(O)(CC1=C[NH]C2=CC=CC=C12)C(=O)O)C(=O)O2966.9Semi standard non polar33892256
(2S,4S)-Monatin,1TMS,isomer #5C[Si](C)(C)N1C=C(CC(O)(CC(N)C(=O)O)C(=O)O)C2=CC=CC=C212959.2Semi standard non polar33892256
(2S,4S)-Monatin,2TMS,isomer #1C[Si](C)(C)OC(=O)C(N)CC(CC1=C[NH]C2=CC=CC=C12)(O[Si](C)(C)C)C(=O)O2874.0Semi standard non polar33892256
(2S,4S)-Monatin,2TMS,isomer #10C[Si](C)(C)N(C(CC(O)(CC1=C[NH]C2=CC=CC=C12)C(=O)O)C(=O)O)[Si](C)(C)C3087.8Semi standard non polar33892256
(2S,4S)-Monatin,2TMS,isomer #11C[Si](C)(C)NC(CC(O)(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)C(=O)O2950.3Semi standard non polar33892256
(2S,4S)-Monatin,2TMS,isomer #2C[Si](C)(C)OC(=O)C(CC1=C[NH]C2=CC=CC=C12)(CC(N)C(=O)O)O[Si](C)(C)C2869.5Semi standard non polar33892256
(2S,4S)-Monatin,2TMS,isomer #3C[Si](C)(C)NC(CC(CC1=C[NH]C2=CC=CC=C12)(O[Si](C)(C)C)C(=O)O)C(=O)O2896.5Semi standard non polar33892256
(2S,4S)-Monatin,2TMS,isomer #4C[Si](C)(C)OC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)(CC(N)C(=O)O)C(=O)O2898.7Semi standard non polar33892256
(2S,4S)-Monatin,2TMS,isomer #5C[Si](C)(C)OC(=O)C(N)CC(O)(CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C2837.2Semi standard non polar33892256
(2S,4S)-Monatin,2TMS,isomer #6C[Si](C)(C)NC(CC(O)(CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C)C(=O)O2884.9Semi standard non polar33892256
(2S,4S)-Monatin,2TMS,isomer #7C[Si](C)(C)OC(=O)C(O)(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)CC(N)C(=O)O2862.1Semi standard non polar33892256
(2S,4S)-Monatin,2TMS,isomer #8C[Si](C)(C)NC(CC(O)(CC1=C[NH]C2=CC=CC=C12)C(=O)O)C(=O)O[Si](C)(C)C2869.7Semi standard non polar33892256
(2S,4S)-Monatin,2TMS,isomer #9C[Si](C)(C)OC(=O)C(N)CC(O)(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O2862.2Semi standard non polar33892256
(2S,4S)-Monatin,3TMS,isomer #1C[Si](C)(C)OC(=O)C(N)CC(CC1=C[NH]C2=CC=CC=C12)(O[Si](C)(C)C)C(=O)O[Si](C)(C)C2827.5Semi standard non polar33892256
(2S,4S)-Monatin,3TMS,isomer #10C[Si](C)(C)OC(=O)C(O)(CC1=C[NH]C2=CC=CC=C12)CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C3017.4Semi standard non polar33892256
(2S,4S)-Monatin,3TMS,isomer #11C[Si](C)(C)NC(CC(O)(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C)C(=O)O2846.4Semi standard non polar33892256
(2S,4S)-Monatin,3TMS,isomer #12C[Si](C)(C)OC(=O)C(CC(O)(CC1=C[NH]C2=CC=CC=C12)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C3017.5Semi standard non polar33892256
(2S,4S)-Monatin,3TMS,isomer #13C[Si](C)(C)NC(CC(O)(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)C(=O)O[Si](C)(C)C2842.6Semi standard non polar33892256
(2S,4S)-Monatin,3TMS,isomer #14C[Si](C)(C)N(C(CC(O)(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)C(=O)O)[Si](C)(C)C3062.0Semi standard non polar33892256
(2S,4S)-Monatin,3TMS,isomer #2C[Si](C)(C)NC(CC(CC1=C[NH]C2=CC=CC=C12)(O[Si](C)(C)C)C(=O)O)C(=O)O[Si](C)(C)C2852.3Semi standard non polar33892256
(2S,4S)-Monatin,3TMS,isomer #3C[Si](C)(C)OC(=O)C(N)CC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)(O[Si](C)(C)C)C(=O)O2829.7Semi standard non polar33892256
(2S,4S)-Monatin,3TMS,isomer #4C[Si](C)(C)NC(CC(CC1=C[NH]C2=CC=CC=C12)(O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O2842.1Semi standard non polar33892256
(2S,4S)-Monatin,3TMS,isomer #5C[Si](C)(C)OC(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)(CC(N)C(=O)O)O[Si](C)(C)C2836.0Semi standard non polar33892256
(2S,4S)-Monatin,3TMS,isomer #6C[Si](C)(C)OC(CC1=C[NH]C2=CC=CC=C12)(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O3025.4Semi standard non polar33892256
(2S,4S)-Monatin,3TMS,isomer #7C[Si](C)(C)NC(CC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)(O[Si](C)(C)C)C(=O)O)C(=O)O2879.2Semi standard non polar33892256
(2S,4S)-Monatin,3TMS,isomer #8C[Si](C)(C)NC(CC(O)(CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C2825.4Semi standard non polar33892256
(2S,4S)-Monatin,3TMS,isomer #9C[Si](C)(C)OC(=O)C(N)CC(O)(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C2802.3Semi standard non polar33892256
(2S,4S)-Monatin,4TMS,isomer #1C[Si](C)(C)NC(CC(CC1=C[NH]C2=CC=CC=C12)(O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C2823.9Semi standard non polar33892256
(2S,4S)-Monatin,4TMS,isomer #1C[Si](C)(C)NC(CC(CC1=C[NH]C2=CC=CC=C12)(O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C2792.2Standard non polar33892256
(2S,4S)-Monatin,4TMS,isomer #10C[Si](C)(C)OC(=O)C(O)(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C2999.9Semi standard non polar33892256
(2S,4S)-Monatin,4TMS,isomer #10C[Si](C)(C)OC(=O)C(O)(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C2841.6Standard non polar33892256
(2S,4S)-Monatin,4TMS,isomer #11C[Si](C)(C)OC(=O)C(CC(O)(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C3007.6Semi standard non polar33892256
(2S,4S)-Monatin,4TMS,isomer #11C[Si](C)(C)OC(=O)C(CC(O)(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C2849.0Standard non polar33892256
(2S,4S)-Monatin,4TMS,isomer #2C[Si](C)(C)OC(=O)C(N)CC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)(O[Si](C)(C)C)C(=O)O[Si](C)(C)C2810.0Semi standard non polar33892256
(2S,4S)-Monatin,4TMS,isomer #2C[Si](C)(C)OC(=O)C(N)CC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)(O[Si](C)(C)C)C(=O)O[Si](C)(C)C2723.4Standard non polar33892256
(2S,4S)-Monatin,4TMS,isomer #3C[Si](C)(C)OC(=O)C(CC(CC1=C[NH]C2=CC=CC=C12)(O[Si](C)(C)C)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C3009.6Semi standard non polar33892256
(2S,4S)-Monatin,4TMS,isomer #3C[Si](C)(C)OC(=O)C(CC(CC1=C[NH]C2=CC=CC=C12)(O[Si](C)(C)C)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C2884.9Standard non polar33892256
(2S,4S)-Monatin,4TMS,isomer #4C[Si](C)(C)NC(CC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)(O[Si](C)(C)C)C(=O)O)C(=O)O[Si](C)(C)C2836.6Semi standard non polar33892256
(2S,4S)-Monatin,4TMS,isomer #4C[Si](C)(C)NC(CC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)(O[Si](C)(C)C)C(=O)O)C(=O)O[Si](C)(C)C2772.3Standard non polar33892256
(2S,4S)-Monatin,4TMS,isomer #5C[Si](C)(C)OC(=O)C(CC1=C[NH]C2=CC=CC=C12)(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C2995.3Semi standard non polar33892256
(2S,4S)-Monatin,4TMS,isomer #5C[Si](C)(C)OC(=O)C(CC1=C[NH]C2=CC=CC=C12)(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C2890.0Standard non polar33892256
(2S,4S)-Monatin,4TMS,isomer #6C[Si](C)(C)NC(CC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)(O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O2842.4Semi standard non polar33892256
(2S,4S)-Monatin,4TMS,isomer #6C[Si](C)(C)NC(CC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)(O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O2774.1Standard non polar33892256
(2S,4S)-Monatin,4TMS,isomer #7C[Si](C)(C)OC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O3027.3Semi standard non polar33892256
(2S,4S)-Monatin,4TMS,isomer #7C[Si](C)(C)OC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O2885.3Standard non polar33892256
(2S,4S)-Monatin,4TMS,isomer #8C[Si](C)(C)OC(=O)C(CC(O)(CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2978.7Semi standard non polar33892256
(2S,4S)-Monatin,4TMS,isomer #8C[Si](C)(C)OC(=O)C(CC(O)(CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2820.6Standard non polar33892256
(2S,4S)-Monatin,4TMS,isomer #9C[Si](C)(C)NC(CC(O)(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C2801.5Semi standard non polar33892256
(2S,4S)-Monatin,4TMS,isomer #9C[Si](C)(C)NC(CC(O)(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C2713.9Standard non polar33892256
(2S,4S)-Monatin,5TMS,isomer #1C[Si](C)(C)OC(=O)C(CC(CC1=C[NH]C2=CC=CC=C12)(O[Si](C)(C)C)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C3003.6Semi standard non polar33892256
(2S,4S)-Monatin,5TMS,isomer #1C[Si](C)(C)OC(=O)C(CC(CC1=C[NH]C2=CC=CC=C12)(O[Si](C)(C)C)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2912.4Standard non polar33892256
(2S,4S)-Monatin,5TMS,isomer #2C[Si](C)(C)NC(CC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)(O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C2822.3Semi standard non polar33892256
(2S,4S)-Monatin,5TMS,isomer #2C[Si](C)(C)NC(CC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)(O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C2789.5Standard non polar33892256
(2S,4S)-Monatin,5TMS,isomer #3C[Si](C)(C)OC(=O)C(CC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)(O[Si](C)(C)C)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C3020.2Semi standard non polar33892256
(2S,4S)-Monatin,5TMS,isomer #3C[Si](C)(C)OC(=O)C(CC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)(O[Si](C)(C)C)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C2891.6Standard non polar33892256
(2S,4S)-Monatin,5TMS,isomer #4C[Si](C)(C)OC(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C3012.4Semi standard non polar33892256
(2S,4S)-Monatin,5TMS,isomer #4C[Si](C)(C)OC(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C2899.8Standard non polar33892256
(2S,4S)-Monatin,5TMS,isomer #5C[Si](C)(C)OC(=O)C(CC(O)(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2984.0Semi standard non polar33892256
(2S,4S)-Monatin,5TMS,isomer #5C[Si](C)(C)OC(=O)C(CC(O)(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2838.3Standard non polar33892256
(2S,4S)-Monatin,6TMS,isomer #1C[Si](C)(C)OC(=O)C(CC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)(O[Si](C)(C)C)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C3005.9Semi standard non polar33892256
(2S,4S)-Monatin,6TMS,isomer #1C[Si](C)(C)OC(=O)C(CC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)(O[Si](C)(C)C)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2906.7Standard non polar33892256
(2S,4S)-Monatin,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(CC1=C[NH]C2=CC=CC=C12)(CC(N)C(=O)O)C(=O)O3244.9Semi standard non polar33892256
(2S,4S)-Monatin,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C(O)(CC1=C[NH]C2=CC=CC=C12)CC(N)C(=O)O3254.1Semi standard non polar33892256
(2S,4S)-Monatin,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)C(N)CC(O)(CC1=C[NH]C2=CC=CC=C12)C(=O)O3235.0Semi standard non polar33892256
(2S,4S)-Monatin,1TBDMS,isomer #4CC(C)(C)[Si](C)(C)NC(CC(O)(CC1=C[NH]C2=CC=CC=C12)C(=O)O)C(=O)O3248.4Semi standard non polar33892256
(2S,4S)-Monatin,1TBDMS,isomer #5CC(C)(C)[Si](C)(C)N1C=C(CC(O)(CC(N)C(=O)O)C(=O)O)C2=CC=CC=C213232.9Semi standard non polar33892256
(2S,4S)-Monatin,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(N)CC(CC1=C[NH]C2=CC=CC=C12)(O[Si](C)(C)C(C)(C)C)C(=O)O3456.4Semi standard non polar33892256
(2S,4S)-Monatin,2TBDMS,isomer #10CC(C)(C)[Si](C)(C)N(C(CC(O)(CC1=C[NH]C2=CC=CC=C12)C(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C3589.9Semi standard non polar33892256
(2S,4S)-Monatin,2TBDMS,isomer #11CC(C)(C)[Si](C)(C)NC(CC(O)(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O)C(=O)O3441.5Semi standard non polar33892256
(2S,4S)-Monatin,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C(CC1=C[NH]C2=CC=CC=C12)(CC(N)C(=O)O)O[Si](C)(C)C(C)(C)C3449.4Semi standard non polar33892256
(2S,4S)-Monatin,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC(CC(CC1=C[NH]C2=CC=CC=C12)(O[Si](C)(C)C(C)(C)C)C(=O)O)C(=O)O3460.3Semi standard non polar33892256
(2S,4S)-Monatin,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)(CC(N)C(=O)O)C(=O)O3404.7Semi standard non polar33892256
(2S,4S)-Monatin,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC(=O)C(N)CC(O)(CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C3411.3Semi standard non polar33892256
(2S,4S)-Monatin,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)NC(CC(O)(CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O3459.9Semi standard non polar33892256
(2S,4S)-Monatin,2TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC(=O)C(O)(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)CC(N)C(=O)O3394.9Semi standard non polar33892256
(2S,4S)-Monatin,2TBDMS,isomer #8CC(C)(C)[Si](C)(C)NC(CC(O)(CC1=C[NH]C2=CC=CC=C12)C(=O)O)C(=O)O[Si](C)(C)C(C)(C)C3429.1Semi standard non polar33892256
(2S,4S)-Monatin,2TBDMS,isomer #9CC(C)(C)[Si](C)(C)OC(=O)C(N)CC(O)(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O3383.5Semi standard non polar33892256
(2S,4S)-Monatin,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(N)CC(CC1=C[NH]C2=CC=CC=C12)(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C3605.8Semi standard non polar33892256
(2S,4S)-Monatin,3TBDMS,isomer #10CC(C)(C)[Si](C)(C)OC(=O)C(O)(CC1=C[NH]C2=CC=CC=C12)CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3787.3Semi standard non polar33892256
(2S,4S)-Monatin,3TBDMS,isomer #11CC(C)(C)[Si](C)(C)NC(CC(O)(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O3565.3Semi standard non polar33892256
(2S,4S)-Monatin,3TBDMS,isomer #12CC(C)(C)[Si](C)(C)OC(=O)C(CC(O)(CC1=C[NH]C2=CC=CC=C12)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3765.2Semi standard non polar33892256
(2S,4S)-Monatin,3TBDMS,isomer #13CC(C)(C)[Si](C)(C)NC(CC(O)(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O)C(=O)O[Si](C)(C)C(C)(C)C3549.5Semi standard non polar33892256
(2S,4S)-Monatin,3TBDMS,isomer #14CC(C)(C)[Si](C)(C)N(C(CC(O)(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C3776.4Semi standard non polar33892256
(2S,4S)-Monatin,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(CC(CC1=C[NH]C2=CC=CC=C12)(O[Si](C)(C)C(C)(C)C)C(=O)O)C(=O)O[Si](C)(C)C(C)(C)C3646.0Semi standard non polar33892256
(2S,4S)-Monatin,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)C(N)CC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)(O[Si](C)(C)C(C)(C)C)C(=O)O3559.4Semi standard non polar33892256
(2S,4S)-Monatin,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)NC(CC(CC1=C[NH]C2=CC=CC=C12)(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O3656.6Semi standard non polar33892256
(2S,4S)-Monatin,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)(CC(N)C(=O)O)O[Si](C)(C)C(C)(C)C3560.5Semi standard non polar33892256
(2S,4S)-Monatin,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC(CC1=C[NH]C2=CC=CC=C12)(CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O3801.1Semi standard non polar33892256
(2S,4S)-Monatin,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)NC(CC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)(O[Si](C)(C)C(C)(C)C)C(=O)O)C(=O)O3612.2Semi standard non polar33892256
(2S,4S)-Monatin,3TBDMS,isomer #8CC(C)(C)[Si](C)(C)NC(CC(O)(CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C3604.8Semi standard non polar33892256
(2S,4S)-Monatin,3TBDMS,isomer #9CC(C)(C)[Si](C)(C)OC(=O)C(N)CC(O)(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C3497.7Semi standard non polar33892256
(2S,4S)-Monatin,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(CC(CC1=C[NH]C2=CC=CC=C12)(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C3762.5Semi standard non polar33892256
(2S,4S)-Monatin,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(CC(CC1=C[NH]C2=CC=CC=C12)(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C3529.9Standard non polar33892256
(2S,4S)-Monatin,4TBDMS,isomer #10CC(C)(C)[Si](C)(C)OC(=O)C(O)(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3896.9Semi standard non polar33892256
(2S,4S)-Monatin,4TBDMS,isomer #10CC(C)(C)[Si](C)(C)OC(=O)C(O)(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3506.4Standard non polar33892256
(2S,4S)-Monatin,4TBDMS,isomer #11CC(C)(C)[Si](C)(C)OC(=O)C(CC(O)(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3896.7Semi standard non polar33892256
(2S,4S)-Monatin,4TBDMS,isomer #11CC(C)(C)[Si](C)(C)OC(=O)C(CC(O)(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3521.9Standard non polar33892256
(2S,4S)-Monatin,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C(N)CC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C3660.9Semi standard non polar33892256
(2S,4S)-Monatin,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C(N)CC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C3423.3Standard non polar33892256
(2S,4S)-Monatin,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)C(CC(CC1=C[NH]C2=CC=CC=C12)(O[Si](C)(C)C(C)(C)C)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3966.1Semi standard non polar33892256
(2S,4S)-Monatin,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)C(CC(CC1=C[NH]C2=CC=CC=C12)(O[Si](C)(C)C(C)(C)C)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3592.0Standard non polar33892256
(2S,4S)-Monatin,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)NC(CC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)(O[Si](C)(C)C(C)(C)C)C(=O)O)C(=O)O[Si](C)(C)C(C)(C)C3691.9Semi standard non polar33892256
(2S,4S)-Monatin,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)NC(CC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)(O[Si](C)(C)C(C)(C)C)C(=O)O)C(=O)O[Si](C)(C)C(C)(C)C3456.7Standard non polar33892256
(2S,4S)-Monatin,4TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC(=O)C(CC1=C[NH]C2=CC=CC=C12)(CC(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)C3966.7Semi standard non polar33892256
(2S,4S)-Monatin,4TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC(=O)C(CC1=C[NH]C2=CC=CC=C12)(CC(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)C3585.3Standard non polar33892256
(2S,4S)-Monatin,4TBDMS,isomer #6CC(C)(C)[Si](C)(C)NC(CC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O3711.4Semi standard non polar33892256
(2S,4S)-Monatin,4TBDMS,isomer #6CC(C)(C)[Si](C)(C)NC(CC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O3467.3Standard non polar33892256
(2S,4S)-Monatin,4TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)(CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O3946.3Semi standard non polar33892256
(2S,4S)-Monatin,4TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)(CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O3516.6Standard non polar33892256
(2S,4S)-Monatin,4TBDMS,isomer #8CC(C)(C)[Si](C)(C)OC(=O)C(CC(O)(CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3911.5Semi standard non polar33892256
(2S,4S)-Monatin,4TBDMS,isomer #8CC(C)(C)[Si](C)(C)OC(=O)C(CC(O)(CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3565.2Standard non polar33892256
(2S,4S)-Monatin,4TBDMS,isomer #9CC(C)(C)[Si](C)(C)NC(CC(O)(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C3629.7Semi standard non polar33892256
(2S,4S)-Monatin,4TBDMS,isomer #9CC(C)(C)[Si](C)(C)NC(CC(O)(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C3432.9Standard non polar33892256
(2S,4S)-Monatin,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(CC(CC1=C[NH]C2=CC=CC=C12)(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4079.4Semi standard non polar33892256
(2S,4S)-Monatin,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(CC(CC1=C[NH]C2=CC=CC=C12)(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3756.5Standard non polar33892256
(2S,4S)-Monatin,5TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(CC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C3780.0Semi standard non polar33892256
(2S,4S)-Monatin,5TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(CC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C3611.7Standard non polar33892256
(2S,4S)-Monatin,5TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)C(CC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)(O[Si](C)(C)C(C)(C)C)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4060.4Semi standard non polar33892256
(2S,4S)-Monatin,5TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)C(CC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)(O[Si](C)(C)C(C)(C)C)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3682.2Standard non polar33892256
(2S,4S)-Monatin,5TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)(CC(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)C4056.8Semi standard non polar33892256
(2S,4S)-Monatin,5TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)(CC(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)C3683.7Standard non polar33892256
(2S,4S)-Monatin,5TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC(=O)C(CC(O)(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3984.6Semi standard non polar33892256
(2S,4S)-Monatin,5TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC(=O)C(CC(O)(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3674.6Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - (2S,4S)-Monatin GC-MS (Non-derivatized) - 70eV, Positivesplash10-003u-9760000000-14ac6c4ffb3790081a562017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (2S,4S)-Monatin GC-MS (3 TMS) - 70eV, Positivesplash10-0006-3219300000-de9aea27774988b64d972017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (2S,4S)-Monatin GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (2S,4S)-Monatin GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (2S,4S)-Monatin GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (2S,4S)-Monatin GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (2S,4S)-Monatin GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (2S,4S)-Monatin GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (2S,4S)-Monatin GC-MS (TMS_1_4) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (2S,4S)-Monatin GC-MS (TMS_1_5) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (2S,4S)-Monatin GC-MS (TMS_2_1) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (2S,4S)-Monatin GC-MS (TMS_2_2) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (2S,4S)-Monatin GC-MS (TMS_2_3) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (2S,4S)-Monatin GC-MS (TMS_2_4) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (2S,4S)-Monatin GC-MS (TMS_2_5) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (2S,4S)-Monatin GC-MS (TMS_2_6) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (2S,4S)-Monatin GC-MS (TMS_2_7) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (2S,4S)-Monatin GC-MS (TMS_2_8) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (2S,4S)-Monatin GC-MS (TMS_2_9) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (2S,4S)-Monatin GC-MS (TMS_2_10) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (2S,4S)-Monatin GC-MS (TMS_2_11) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (2S,4S)-Monatin GC-MS (TMS_3_2) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (2S,4S)-Monatin GC-MS (TMS_3_3) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (2S,4S)-Monatin GC-MS (TMS_3_4) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (2S,4S)-Monatin GC-MS (TMS_3_5) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2S,4S)-Monatin 10V, Positive-QTOFsplash10-0035-0290000000-5a7512af9bdd3cbaca622015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2S,4S)-Monatin 20V, Positive-QTOFsplash10-001i-5960000000-7c19276aeffb0b5a7a382015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2S,4S)-Monatin 40V, Positive-QTOFsplash10-001i-1920000000-0be39097427f2a12d0e42015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2S,4S)-Monatin 10V, Negative-QTOFsplash10-0h2g-3790000000-8a2bea3a6e9d27c88c022015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2S,4S)-Monatin 20V, Negative-QTOFsplash10-00di-6950000000-d9f52dbd3d3664bc29782015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2S,4S)-Monatin 40V, Negative-QTOFsplash10-00di-8940000000-3a789b521e995fb6dcaa2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2S,4S)-Monatin 10V, Negative-QTOFsplash10-0006-0090000000-0fead0118c7af1bf77cf2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2S,4S)-Monatin 20V, Negative-QTOFsplash10-00rx-4970000000-79f2b93b894cc7280eb82021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2S,4S)-Monatin 40V, Negative-QTOFsplash10-00ku-9400000000-2a663bdec5a3d9c177d02021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2S,4S)-Monatin 10V, Positive-QTOFsplash10-0006-0190000000-fabb7054b38ec74a46732021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2S,4S)-Monatin 20V, Positive-QTOFsplash10-001j-1590000000-6b96d003c4bf7ade1f452021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2S,4S)-Monatin 40V, Positive-QTOFsplash10-001i-3900000000-c210f3df4906ea552c222021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
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 IDFDB021228
KNApSAcK IDC00026720
Chemspider ID8101701
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound9926066
PDB IDNot Available
ChEBI ID168621
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1891321
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .