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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2013-04-09 21:18:57 UTC
Update Date2021-09-14 15:39:03 UTC
HMDB IDHMDB0060001
Secondary Accession Numbers
  • HMDB60001
Metabolite Identification
Common NameIndole-3-acetic-acid-O-glucuronide
DescriptionIndole-3-acetic-acid-O-glucuronide belongs to the class of organic compounds known as terpene glycosides. These are prenol lipids containing a carbohydrate moiety glycosidically bound to a terpene backbone. Indole-3-acetic-acid-O-glucuronide is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Data?1563866003
Synonyms
ValueSource
(2S,3S,4S,5R,6S)-3,4,5-Trihydroxy-6-{[2-(1H-indol-3-yl)acetyl]oxy}oxane-2-carboxylateGenerator
Chemical FormulaC16H17NO8
Average Molecular Weight351.3081
Monoisotopic Molecular Weight351.095416525
IUPAC Name(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[2-(1H-indol-3-yl)acetyl]oxy}oxane-2-carboxylic acid
Traditional Name(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[2-(1H-indol-3-yl)acetyl]oxy}oxane-2-carboxylic acid
CAS Registry NumberNot Available
SMILES
O[C@@H]1[C@@H](O)[C@H](OC(=O)CC2=CNC3=C2C=CC=C3)O[C@@H]([C@H]1O)C(O)=O
InChI Identifier
InChI=1S/C16H17NO8/c18-10(5-7-6-17-9-4-2-1-3-8(7)9)24-16-13(21)11(19)12(20)14(25-16)15(22)23/h1-4,6,11-14,16-17,19-21H,5H2,(H,22,23)/t11-,12-,13+,14-,16+/m0/s1
InChI KeyBPTLUNCVRGWZSW-JHZZJYKESA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as terpene glycosides. These are prenol lipids containing a carbohydrate moiety glycosidically bound to a terpene backbone.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassTerpene glycosides
Direct ParentTerpene glycosides
Alternative Parents
Substituents
  • Terpene glycoside
  • C-glucuronide
  • Glucuronic acid or derivatives
  • C-glycosyl compound
  • Glycosyl compound
  • Monocyclic monoterpenoid
  • Monoterpenoid
  • P-menthane monoterpenoid
  • Beta-hydroxy acid
  • Pyran
  • Oxane
  • Hydroxy acid
  • Secondary alcohol
  • Polyol
  • Organoheterocyclic compound
  • Monocarboxylic acid or derivatives
  • Oxacycle
  • Carboxylic acid derivative
  • Ether
  • Dialkyl ether
  • Carboxylic acid
  • Organooxygen compound
  • Hydrocarbon derivative
  • Carbonyl group
  • Organic oxide
  • Organic oxygen compound
  • Alcohol
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Biological location

Source

Route of exposure

Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Spectral PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility5.26 g/LALOGPS
logP10(-0.11) g/LALOGPS
logP10(-0.24) g/LChemAxon
logS10(-1.8) g/LALOGPS
pKa (Strongest Acidic)3.39ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area149.31 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity80.75 m³·mol⁻¹ChemAxon
Polarizability33.63 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Spectral Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+182.95431661259
DarkChem[M-H]-179.97531661259

Predicted Kovats Retention Indices

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Indole-3-acetic-acid-O-glucuronide,1TMS,#1C[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](OC(=O)CC2=C[NH]C3=CC=CC=C23)O[C@H](C(=O)O)[C@H]1O3125.0Semi standard non polarhttps://arxiv.org/abs/1905.12712
Indole-3-acetic-acid-O-glucuronide,1TMS,#2C[Si](C)(C)O[C@H]1[C@H](OC(=O)CC2=C[NH]C3=CC=CC=C23)O[C@H](C(=O)O)[C@@H](O)[C@@H]1O3133.6Semi standard non polarhttps://arxiv.org/abs/1905.12712
Indole-3-acetic-acid-O-glucuronide,1TMS,#3C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC(=O)CC2=C[NH]C3=CC=CC=C23)[C@H](O)[C@H]1O3107.5Semi standard non polarhttps://arxiv.org/abs/1905.12712
Indole-3-acetic-acid-O-glucuronide,1TMS,#4C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CC2=C[NH]C3=CC=CC=C23)[C@H](O)[C@@H](O)[C@@H]1O3101.7Semi standard non polarhttps://arxiv.org/abs/1905.12712
Indole-3-acetic-acid-O-glucuronide,1TMS,#5C[Si](C)(C)N1C=C(CC(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)C2=CC=CC=C213116.6Semi standard non polarhttps://arxiv.org/abs/1905.12712
Indole-3-acetic-acid-O-glucuronide,2TMS,#1C[Si](C)(C)O[C@H]1[C@H](O)[C@@H](C(=O)O)O[C@@H](OC(=O)CC2=C[NH]C3=CC=CC=C23)[C@@H]1O[Si](C)(C)C3123.7Semi standard non polarhttps://arxiv.org/abs/1905.12712
Indole-3-acetic-acid-O-glucuronide,2TMS,#2C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CC2=C[NH]C3=CC=CC=C23)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O3089.5Semi standard non polarhttps://arxiv.org/abs/1905.12712
Indole-3-acetic-acid-O-glucuronide,2TMS,#3C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC(=O)CC2=C[NH]C3=CC=CC=C23)[C@H](O)[C@H]1O[Si](C)(C)C3106.8Semi standard non polarhttps://arxiv.org/abs/1905.12712
Indole-3-acetic-acid-O-glucuronide,2TMS,#4C[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](OC(=O)CC2=CN([Si](C)(C)C)C3=CC=CC=C23)O[C@H](C(=O)O)[C@H]1O3107.8Semi standard non polarhttps://arxiv.org/abs/1905.12712
Indole-3-acetic-acid-O-glucuronide,2TMS,#5C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CC2=C[NH]C3=CC=CC=C23)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O3090.7Semi standard non polarhttps://arxiv.org/abs/1905.12712
Indole-3-acetic-acid-O-glucuronide,2TMS,#6C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC(=O)CC2=C[NH]C3=CC=CC=C23)[C@H](O[Si](C)(C)C)[C@H]1O3113.3Semi standard non polarhttps://arxiv.org/abs/1905.12712
Indole-3-acetic-acid-O-glucuronide,2TMS,#7C[Si](C)(C)O[C@H]1[C@H](OC(=O)CC2=CN([Si](C)(C)C)C3=CC=CC=C23)O[C@H](C(=O)O)[C@@H](O)[C@@H]1O3109.4Semi standard non polarhttps://arxiv.org/abs/1905.12712
Indole-3-acetic-acid-O-glucuronide,2TMS,#8C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CC2=C[NH]C3=CC=CC=C23)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C3096.1Semi standard non polarhttps://arxiv.org/abs/1905.12712
Indole-3-acetic-acid-O-glucuronide,2TMS,#9C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC(=O)CC2=CN([Si](C)(C)C)C3=CC=CC=C23)[C@H](O)[C@H]1O3104.7Semi standard non polarhttps://arxiv.org/abs/1905.12712
Indole-3-acetic-acid-O-glucuronide,2TMS,#10C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CC2=CN([Si](C)(C)C)C3=CC=CC=C23)[C@H](O)[C@@H](O)[C@@H]1O3088.5Semi standard non polarhttps://arxiv.org/abs/1905.12712
Indole-3-acetic-acid-O-glucuronide,3TMS,#1C[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C)[C@H](OC(=O)CC2=C[NH]C3=CC=CC=C23)O[C@H](C(=O)O)[C@H]1O[Si](C)(C)C3172.7Semi standard non polarhttps://arxiv.org/abs/1905.12712
Indole-3-acetic-acid-O-glucuronide,3TMS,#2C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CC2=C[NH]C3=CC=CC=C23)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O3158.8Semi standard non polarhttps://arxiv.org/abs/1905.12712
Indole-3-acetic-acid-O-glucuronide,3TMS,#3C[Si](C)(C)O[C@H]1[C@H](O)[C@@H](C(=O)O)O[C@@H](OC(=O)CC2=CN([Si](C)(C)C)C3=CC=CC=C23)[C@@H]1O[Si](C)(C)C3142.4Semi standard non polarhttps://arxiv.org/abs/1905.12712
Indole-3-acetic-acid-O-glucuronide,3TMS,#4C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CC2=C[NH]C3=CC=CC=C23)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C3157.1Semi standard non polarhttps://arxiv.org/abs/1905.12712
Indole-3-acetic-acid-O-glucuronide,3TMS,#5C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CC2=CN([Si](C)(C)C)C3=CC=CC=C23)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O3111.7Semi standard non polarhttps://arxiv.org/abs/1905.12712
Indole-3-acetic-acid-O-glucuronide,3TMS,#6C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC(=O)CC2=CN([Si](C)(C)C)C3=CC=CC=C23)[C@H](O)[C@H]1O[Si](C)(C)C3132.8Semi standard non polarhttps://arxiv.org/abs/1905.12712
Indole-3-acetic-acid-O-glucuronide,3TMS,#7C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CC2=C[NH]C3=CC=CC=C23)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C3154.9Semi standard non polarhttps://arxiv.org/abs/1905.12712
Indole-3-acetic-acid-O-glucuronide,3TMS,#8C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CC2=CN([Si](C)(C)C)C3=CC=CC=C23)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O3114.2Semi standard non polarhttps://arxiv.org/abs/1905.12712
Indole-3-acetic-acid-O-glucuronide,3TMS,#9C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC(=O)CC2=CN([Si](C)(C)C)C3=CC=CC=C23)[C@H](O[Si](C)(C)C)[C@H]1O3135.1Semi standard non polarhttps://arxiv.org/abs/1905.12712
Indole-3-acetic-acid-O-glucuronide,3TMS,#10C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CC2=CN([Si](C)(C)C)C3=CC=CC=C23)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C3127.7Semi standard non polarhttps://arxiv.org/abs/1905.12712
Indole-3-acetic-acid-O-glucuronide,4TMS,#1C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CC2=C[NH]C3=CC=CC=C23)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C3246.7Semi standard non polarhttps://arxiv.org/abs/1905.12712
Indole-3-acetic-acid-O-glucuronide,4TMS,#2C[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C)[C@H](OC(=O)CC2=CN([Si](C)(C)C)C3=CC=CC=C23)O[C@H](C(=O)O)[C@H]1O[Si](C)(C)C3205.9Semi standard non polarhttps://arxiv.org/abs/1905.12712
Indole-3-acetic-acid-O-glucuronide,4TMS,#3C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CC2=CN([Si](C)(C)C)C3=CC=CC=C23)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O3168.7Semi standard non polarhttps://arxiv.org/abs/1905.12712
Indole-3-acetic-acid-O-glucuronide,4TMS,#4C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CC2=CN([Si](C)(C)C)C3=CC=CC=C23)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C3177.1Semi standard non polarhttps://arxiv.org/abs/1905.12712
Indole-3-acetic-acid-O-glucuronide,4TMS,#5C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CC2=CN([Si](C)(C)C)C3=CC=CC=C23)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C3180.5Semi standard non polarhttps://arxiv.org/abs/1905.12712
Indole-3-acetic-acid-O-glucuronide,1TBDMS,#1CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](OC(=O)CC2=C[NH]C3=CC=CC=C23)O[C@H](C(=O)O)[C@H]1O3411.7Semi standard non polarhttps://arxiv.org/abs/1905.12712
Indole-3-acetic-acid-O-glucuronide,1TBDMS,#2CC(C)(C)[Si](C)(C)O[C@H]1[C@H](OC(=O)CC2=C[NH]C3=CC=CC=C23)O[C@H](C(=O)O)[C@@H](O)[C@@H]1O3417.3Semi standard non polarhttps://arxiv.org/abs/1905.12712
Indole-3-acetic-acid-O-glucuronide,1TBDMS,#3CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC(=O)CC2=C[NH]C3=CC=CC=C23)[C@H](O)[C@H]1O3393.4Semi standard non polarhttps://arxiv.org/abs/1905.12712
Indole-3-acetic-acid-O-glucuronide,1TBDMS,#4CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CC2=C[NH]C3=CC=CC=C23)[C@H](O)[C@@H](O)[C@@H]1O3392.7Semi standard non polarhttps://arxiv.org/abs/1905.12712
Indole-3-acetic-acid-O-glucuronide,1TBDMS,#5CC(C)(C)[Si](C)(C)N1C=C(CC(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)C2=CC=CC=C213369.8Semi standard non polarhttps://arxiv.org/abs/1905.12712
Indole-3-acetic-acid-O-glucuronide,2TBDMS,#1CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[C@@H](C(=O)O)O[C@@H](OC(=O)CC2=C[NH]C3=CC=CC=C23)[C@@H]1O[Si](C)(C)C(C)(C)C3656.7Semi standard non polarhttps://arxiv.org/abs/1905.12712
Indole-3-acetic-acid-O-glucuronide,2TBDMS,#2CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CC2=C[NH]C3=CC=CC=C23)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O3619.3Semi standard non polarhttps://arxiv.org/abs/1905.12712
Indole-3-acetic-acid-O-glucuronide,2TBDMS,#3CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC(=O)CC2=C[NH]C3=CC=CC=C23)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C3627.6Semi standard non polarhttps://arxiv.org/abs/1905.12712
Indole-3-acetic-acid-O-glucuronide,2TBDMS,#4CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](OC(=O)CC2=CN([Si](C)(C)C(C)(C)C)C3=CC=CC=C23)O[C@H](C(=O)O)[C@H]1O3562.2Semi standard non polarhttps://arxiv.org/abs/1905.12712
Indole-3-acetic-acid-O-glucuronide,2TBDMS,#5CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CC2=C[NH]C3=CC=CC=C23)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O3627.2Semi standard non polarhttps://arxiv.org/abs/1905.12712
Indole-3-acetic-acid-O-glucuronide,2TBDMS,#6CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC(=O)CC2=C[NH]C3=CC=CC=C23)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O3640.2Semi standard non polarhttps://arxiv.org/abs/1905.12712
Indole-3-acetic-acid-O-glucuronide,2TBDMS,#7CC(C)(C)[Si](C)(C)O[C@H]1[C@H](OC(=O)CC2=CN([Si](C)(C)C(C)(C)C)C3=CC=CC=C23)O[C@H](C(=O)O)[C@@H](O)[C@@H]1O3577.9Semi standard non polarhttps://arxiv.org/abs/1905.12712
Indole-3-acetic-acid-O-glucuronide,2TBDMS,#8CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CC2=C[NH]C3=CC=CC=C23)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C3627.4Semi standard non polarhttps://arxiv.org/abs/1905.12712
Indole-3-acetic-acid-O-glucuronide,2TBDMS,#9CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC(=O)CC2=CN([Si](C)(C)C(C)(C)C)C3=CC=CC=C23)[C@H](O)[C@H]1O3560.9Semi standard non polarhttps://arxiv.org/abs/1905.12712
Indole-3-acetic-acid-O-glucuronide,2TBDMS,#10CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CC2=CN([Si](C)(C)C(C)(C)C)C3=CC=CC=C23)[C@H](O)[C@@H](O)[C@@H]1O3553.2Semi standard non polarhttps://arxiv.org/abs/1905.12712
Indole-3-acetic-acid-O-glucuronide,3TBDMS,#1CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](OC(=O)CC2=C[NH]C3=CC=CC=C23)O[C@H](C(=O)O)[C@H]1O[Si](C)(C)C(C)(C)C3881.3Semi standard non polarhttps://arxiv.org/abs/1905.12712
Indole-3-acetic-acid-O-glucuronide,3TBDMS,#2CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CC2=C[NH]C3=CC=CC=C23)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O3846.5Semi standard non polarhttps://arxiv.org/abs/1905.12712
Indole-3-acetic-acid-O-glucuronide,3TBDMS,#3CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[C@@H](C(=O)O)O[C@@H](OC(=O)CC2=CN([Si](C)(C)C(C)(C)C)C3=CC=CC=C23)[C@@H]1O[Si](C)(C)C(C)(C)C3775.9Semi standard non polarhttps://arxiv.org/abs/1905.12712
Indole-3-acetic-acid-O-glucuronide,3TBDMS,#4CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CC2=C[NH]C3=CC=CC=C23)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C3847.0Semi standard non polarhttps://arxiv.org/abs/1905.12712
Indole-3-acetic-acid-O-glucuronide,3TBDMS,#5CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CC2=CN([Si](C)(C)C(C)(C)C)C3=CC=CC=C23)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O3731.5Semi standard non polarhttps://arxiv.org/abs/1905.12712
Indole-3-acetic-acid-O-glucuronide,3TBDMS,#6CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC(=O)CC2=CN([Si](C)(C)C(C)(C)C)C3=CC=CC=C23)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C3751.3Semi standard non polarhttps://arxiv.org/abs/1905.12712
Indole-3-acetic-acid-O-glucuronide,3TBDMS,#7CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CC2=C[NH]C3=CC=CC=C23)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C3866.4Semi standard non polarhttps://arxiv.org/abs/1905.12712
Indole-3-acetic-acid-O-glucuronide,3TBDMS,#8CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CC2=CN([Si](C)(C)C(C)(C)C)C3=CC=CC=C23)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O3749.0Semi standard non polarhttps://arxiv.org/abs/1905.12712
Indole-3-acetic-acid-O-glucuronide,3TBDMS,#9CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC(=O)CC2=CN([Si](C)(C)C(C)(C)C)C3=CC=CC=C23)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O3765.4Semi standard non polarhttps://arxiv.org/abs/1905.12712
Indole-3-acetic-acid-O-glucuronide,3TBDMS,#10CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CC2=CN([Si](C)(C)C(C)(C)C)C3=CC=CC=C23)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C3745.5Semi standard non polarhttps://arxiv.org/abs/1905.12712
Indole-3-acetic-acid-O-glucuronide,4TBDMS,#1CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CC2=C[NH]C3=CC=CC=C23)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C4063.4Semi standard non polarhttps://arxiv.org/abs/1905.12712
Indole-3-acetic-acid-O-glucuronide,4TBDMS,#2CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](OC(=O)CC2=CN([Si](C)(C)C(C)(C)C)C3=CC=CC=C23)O[C@H](C(=O)O)[C@H]1O[Si](C)(C)C(C)(C)C3943.1Semi standard non polarhttps://arxiv.org/abs/1905.12712
Indole-3-acetic-acid-O-glucuronide,4TBDMS,#3CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CC2=CN([Si](C)(C)C(C)(C)C)C3=CC=CC=C23)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O3911.9Semi standard non polarhttps://arxiv.org/abs/1905.12712
Indole-3-acetic-acid-O-glucuronide,4TBDMS,#4CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CC2=CN([Si](C)(C)C(C)(C)C)C3=CC=CC=C23)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C3907.0Semi standard non polarhttps://arxiv.org/abs/1905.12712
Indole-3-acetic-acid-O-glucuronide,4TBDMS,#5CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CC2=CN([Si](C)(C)C(C)(C)C)C3=CC=CC=C23)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C3946.1Semi standard non polarhttps://arxiv.org/abs/1905.12712
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Indole-3-acetic-acid-O-glucuronide GC-MS (Non-derivatized) - 70eV, Positivesplash10-001i-6912000000-966fe33f20413c2cf0b62017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Indole-3-acetic-acid-O-glucuronide GC-MS (4 TMS) - 70eV, Positivesplash10-001i-1911022000-db6d3d519dfbdce478a32017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Indole-3-acetic-acid-O-glucuronide 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 - Indole-3-acetic-acid-O-glucuronide 10V, Positive-QTOFsplash10-057i-0903000000-af77dc75dc3504a6106a2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Indole-3-acetic-acid-O-glucuronide 20V, Positive-QTOFsplash10-0a7i-0900000000-e8f7a98e0d79d19e48b52017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Indole-3-acetic-acid-O-glucuronide 40V, Positive-QTOFsplash10-0560-1900000000-1d39e6133188cfc327fd2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Indole-3-acetic-acid-O-glucuronide 10V, Negative-QTOFsplash10-0a4i-0902000000-e44c053e9952cb27b3dd2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Indole-3-acetic-acid-O-glucuronide 20V, Negative-QTOFsplash10-05gi-1900000000-3a0dc031516b57da09c42017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Indole-3-acetic-acid-O-glucuronide 40V, Negative-QTOFsplash10-0ab9-4900000000-1e87aa9b67aa9ab6b05e2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Indole-3-acetic-acid-O-glucuronide 10V, Positive-QTOFsplash10-0udi-0409000000-7f1318088c1419de3eb12021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Indole-3-acetic-acid-O-glucuronide 20V, Positive-QTOFsplash10-001i-0965000000-0425ea9418b6f8a841d22021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Indole-3-acetic-acid-O-glucuronide 40V, Positive-QTOFsplash10-0f89-2910000000-36b303d7aad5193319af2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Indole-3-acetic-acid-O-glucuronide 10V, Negative-QTOFsplash10-0kn9-0905000000-f3954fc68bed806232a92021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Indole-3-acetic-acid-O-glucuronide 20V, Negative-QTOFsplash10-0a4i-1900000000-451a22b5f2263739e98f2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Indole-3-acetic-acid-O-glucuronide 40V, Negative-QTOFsplash10-00or-3900000000-bb15326e5cf0ff47f5bf2021-10-12Wishart 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 LocationsNot Available
Biospecimen Locations
  • Blood
  • Urine
Tissue Locations
  • Kidney
  • Liver
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableNormal
      Not Available
details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)MaleNormal 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 IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound124202110
PDB IDNot Available
ChEBI ID89622
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. van der Hooft JJ, de Vos RC, Mihaleva V, Bino RJ, Ridder L, de Roo N, Jacobs DM, van Duynhoven JP, Vervoort J: Structural elucidation and quantification of phenolic conjugates present in human urine after tea intake. Anal Chem. 2012 Aug 21;84(16):7263-71. doi: 10.1021/ac3017339. Epub 2012 Aug 2. [PubMed:22827565 ]