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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:39:14 UTC
Update Date2021-10-13 06:11:08 UTC
HMDB IDHMDB0030820
Secondary Accession Numbers
  • HMDB30820
Metabolite Identification
Common NameAesculin
DescriptionAesculin, also known as esculoside or venoplant, belongs to the class of organic compounds known as coumarin glycosides. These are aromatic compounds containing a carbohydrate moiety glycosidically bound to a coumarin moiety. Aesculin is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a small amount of articles have been published on Aesculin.
Structure
Data?1600463426
Synonyms
ValueSource
6,7-Dihydroxycoumarin 6-glucosideChEBI
6,7-Dihydroxycoumarin-6-O-glucosideChEBI
6-(beta-D-Glucopyranosyloxy)-7-hydroxy-2H-1-benzopyran-2-oneChEBI
6-(beta-D-Glucopyranosyloxy)-7-hydroxy-cumarinChEBI
7-Hydroxy-6-glucosyloxy-2H-chromeneChEBI
Esculetin 6-beta-D-glucosideChEBI
Esculetin 6-O-glucosideChEBI
EsculosideChEBI
6-(b-D-Glucopyranosyloxy)-7-hydroxy-2H-1-benzopyran-2-oneGenerator
6-(Β-D-glucopyranosyloxy)-7-hydroxy-2H-1-benzopyran-2-oneGenerator
6-(b-D-Glucopyranosyloxy)-7-hydroxy-cumarinGenerator
6-(Β-D-glucopyranosyloxy)-7-hydroxy-cumarinGenerator
Esculetin 6-b-D-glucosideGenerator
Esculetin 6-β-D-glucosideGenerator
VenoplantHMDB
(-)-EsculinHMDB
6-(beta-D-Glucopyranosyloxy)-7-hydroxycoumarinHMDB
6-(Β-D-glucopyranosyloxy)-7-hydroxycoumarinHMDB
EsculinHMDB
EsculineHMDB
AesculinChEBI, MeSH
Chemical FormulaC15H16O9
Average Molecular Weight340.284
Monoisotopic Molecular Weight340.079432095
IUPAC Name7-hydroxy-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2H-chromen-2-one
Traditional Name(-)-esculin
CAS Registry Number531-75-9
SMILES
OC[C@H]1O[C@@H](OC2=C(O)C=C3OC(=O)C=CC3=C2)[C@H](O)[C@@H](O)[C@@H]1O
InChI Identifier
InChI=1S/C15H16O9/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-3-6-1-2-11(18)22-8(6)4-7(9)17/h1-4,10,12-17,19-21H,5H2/t10-,12-,13+,14-,15-/m1/s1
InChI KeyXHCADAYNFIFUHF-TVKJYDDYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as coumarin glycosides. These are aromatic compounds containing a carbohydrate moiety glycosidically bound to a coumarin moiety.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassCoumarins and derivatives
Sub ClassCoumarin glycosides
Direct ParentCoumarin glycosides
Alternative Parents
Substituents
  • Coumarin o-glycoside
  • Coumarin-6-o-glycoside
  • Phenolic glycoside
  • 7-hydroxycoumarin
  • Hydroxycoumarin
  • Hexose monosaccharide
  • O-glycosyl compound
  • Glycosyl compound
  • Benzopyran
  • 1-benzopyran
  • Pyranone
  • 1-hydroxy-2-unsubstituted benzenoid
  • Pyran
  • Monosaccharide
  • Oxane
  • Benzenoid
  • Heteroaromatic compound
  • Secondary alcohol
  • Lactone
  • Acetal
  • Oxacycle
  • Organoheterocyclic compound
  • Polyol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Alcohol
  • Primary alcohol
  • Organooxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Disposition

Biological location

Source

Route of exposure

Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point205 °CNot Available
Boiling Point697.65 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility206000 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP-1.307 (est)The Good Scents Company Information System
Experimental Spectral PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility10.3 g/LALOGPS
logP10(-0.53) g/LALOGPS
logP10(-1.1) g/LChemAxon
logS10(-1.5) g/LALOGPS
pKa (Strongest Acidic)8.12ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area145.91 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity77.65 m³·mol⁻¹ChemAxon
Polarizability31.58 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Spectral Properties

Predicted Kovats Retention Indices

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Aesculin,1TMS,#1C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(C=C2O)OC(=O)C=C3)[C@H](O)[C@@H](O)[C@@H]1O3104.4Semi standard non polarhttps://arxiv.org/abs/1905.12712
Aesculin,1TMS,#2C[Si](C)(C)OC1=CC2=C(C=CC(=O)O2)C=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O3211.1Semi standard non polarhttps://arxiv.org/abs/1905.12712
Aesculin,1TMS,#3C[Si](C)(C)O[C@H]1[C@H](OC2=CC3=C(C=C2O)OC(=O)C=C3)O[C@H](CO)[C@@H](O)[C@@H]1O3125.4Semi standard non polarhttps://arxiv.org/abs/1905.12712
Aesculin,1TMS,#4C[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](OC2=CC3=C(C=C2O)OC(=O)C=C3)O[C@H](CO)[C@H]1O3112.4Semi standard non polarhttps://arxiv.org/abs/1905.12712
Aesculin,1TMS,#5C[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@@H](OC2=CC3=C(C=C2O)OC(=O)C=C3)[C@H](O)[C@H]1O3099.1Semi standard non polarhttps://arxiv.org/abs/1905.12712
Aesculin,2TMS,#1C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(C=C2O[Si](C)(C)C)OC(=O)C=C3)[C@H](O)[C@@H](O)[C@@H]1O3052.0Semi standard non polarhttps://arxiv.org/abs/1905.12712
Aesculin,2TMS,#2C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(C=C2O)OC(=O)C=C3)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O3004.5Semi standard non polarhttps://arxiv.org/abs/1905.12712
Aesculin,2TMS,#3C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(C=C2O)OC(=O)C=C3)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O3027.6Semi standard non polarhttps://arxiv.org/abs/1905.12712
Aesculin,2TMS,#4C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(C=C2O)OC(=O)C=C3)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C3014.8Semi standard non polarhttps://arxiv.org/abs/1905.12712
Aesculin,2TMS,#5C[Si](C)(C)OC1=CC2=C(C=CC(=O)O2)C=C1O[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O3099.3Semi standard non polarhttps://arxiv.org/abs/1905.12712
Aesculin,2TMS,#6C[Si](C)(C)OC1=CC2=C(C=CC(=O)O2)C=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O3112.1Semi standard non polarhttps://arxiv.org/abs/1905.12712
Aesculin,2TMS,#7C[Si](C)(C)OC1=CC2=C(C=CC(=O)O2)C=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C3113.0Semi standard non polarhttps://arxiv.org/abs/1905.12712
Aesculin,2TMS,#8C[Si](C)(C)O[C@H]1[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](OC2=CC3=C(C=C2O)OC(=O)C=C3)O[C@@H]1CO3052.4Semi standard non polarhttps://arxiv.org/abs/1905.12712
Aesculin,2TMS,#9C[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C)[C@H](OC2=CC3=C(C=C2O)OC(=O)C=C3)O[C@H](CO)[C@H]1O3049.4Semi standard non polarhttps://arxiv.org/abs/1905.12712
Aesculin,2TMS,#10C[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@@H](OC2=CC3=C(C=C2O)OC(=O)C=C3)[C@H](O)[C@H]1O[Si](C)(C)C3045.7Semi standard non polarhttps://arxiv.org/abs/1905.12712
Aesculin,3TMS,#1C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(C=C2O[Si](C)(C)C)OC(=O)C=C3)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O3018.2Semi standard non polarhttps://arxiv.org/abs/1905.12712
Aesculin,3TMS,#2C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(C=C2O[Si](C)(C)C)OC(=O)C=C3)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O3032.7Semi standard non polarhttps://arxiv.org/abs/1905.12712
Aesculin,3TMS,#3C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(C=C2O[Si](C)(C)C)OC(=O)C=C3)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C3026.7Semi standard non polarhttps://arxiv.org/abs/1905.12712
Aesculin,3TMS,#4C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(C=C2O)OC(=O)C=C3)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O3016.6Semi standard non polarhttps://arxiv.org/abs/1905.12712
Aesculin,3TMS,#5C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(C=C2O)OC(=O)C=C3)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C3048.4Semi standard non polarhttps://arxiv.org/abs/1905.12712
Aesculin,3TMS,#6C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(C=C2O)OC(=O)C=C3)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C3015.3Semi standard non polarhttps://arxiv.org/abs/1905.12712
Aesculin,3TMS,#7C[Si](C)(C)OC1=CC2=C(C=CC(=O)O2)C=C1O[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O3077.6Semi standard non polarhttps://arxiv.org/abs/1905.12712
Aesculin,3TMS,#8C[Si](C)(C)OC1=CC2=C(C=CC(=O)O2)C=C1O[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C3086.6Semi standard non polarhttps://arxiv.org/abs/1905.12712
Aesculin,3TMS,#9C[Si](C)(C)OC1=CC2=C(C=CC(=O)O2)C=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C3082.9Semi standard non polarhttps://arxiv.org/abs/1905.12712
Aesculin,3TMS,#10C[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C)[C@H](OC2=CC3=C(C=C2O)OC(=O)C=C3)O[C@H](CO)[C@H]1O[Si](C)(C)C3053.1Semi standard non polarhttps://arxiv.org/abs/1905.12712
Aesculin,4TMS,#1C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(C=C2O[Si](C)(C)C)OC(=O)C=C3)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O3053.1Semi standard non polarhttps://arxiv.org/abs/1905.12712
Aesculin,4TMS,#2C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(C=C2O[Si](C)(C)C)OC(=O)C=C3)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C3072.3Semi standard non polarhttps://arxiv.org/abs/1905.12712
Aesculin,4TMS,#3C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(C=C2O[Si](C)(C)C)OC(=O)C=C3)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C3058.9Semi standard non polarhttps://arxiv.org/abs/1905.12712
Aesculin,4TMS,#4C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(C=C2O)OC(=O)C=C3)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C3065.3Semi standard non polarhttps://arxiv.org/abs/1905.12712
Aesculin,4TMS,#5C[Si](C)(C)OC1=CC2=C(C=CC(=O)O2)C=C1O[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C3112.2Semi standard non polarhttps://arxiv.org/abs/1905.12712
Aesculin,5TMS,#1C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(C=C2O[Si](C)(C)C)OC(=O)C=C3)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C3116.6Semi standard non polarhttps://arxiv.org/abs/1905.12712
Aesculin,1TBDMS,#1CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(C=C2O)OC(=O)C=C3)[C@H](O)[C@@H](O)[C@@H]1O3371.5Semi standard non polarhttps://arxiv.org/abs/1905.12712
Aesculin,1TBDMS,#2CC(C)(C)[Si](C)(C)OC1=CC2=C(C=CC(=O)O2)C=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O3474.1Semi standard non polarhttps://arxiv.org/abs/1905.12712
Aesculin,1TBDMS,#3CC(C)(C)[Si](C)(C)O[C@H]1[C@H](OC2=CC3=C(C=C2O)OC(=O)C=C3)O[C@H](CO)[C@@H](O)[C@@H]1O3392.8Semi standard non polarhttps://arxiv.org/abs/1905.12712
Aesculin,1TBDMS,#4CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](OC2=CC3=C(C=C2O)OC(=O)C=C3)O[C@H](CO)[C@H]1O3381.0Semi standard non polarhttps://arxiv.org/abs/1905.12712
Aesculin,1TBDMS,#5CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@@H](OC2=CC3=C(C=C2O)OC(=O)C=C3)[C@H](O)[C@H]1O3365.4Semi standard non polarhttps://arxiv.org/abs/1905.12712
Aesculin,2TBDMS,#1CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(C=C2O[Si](C)(C)C(C)(C)C)OC(=O)C=C3)[C@H](O)[C@@H](O)[C@@H]1O3625.1Semi standard non polarhttps://arxiv.org/abs/1905.12712
Aesculin,2TBDMS,#2CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(C=C2O)OC(=O)C=C3)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O3602.6Semi standard non polarhttps://arxiv.org/abs/1905.12712
Aesculin,2TBDMS,#3CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(C=C2O)OC(=O)C=C3)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O3581.9Semi standard non polarhttps://arxiv.org/abs/1905.12712
Aesculin,2TBDMS,#4CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(C=C2O)OC(=O)C=C3)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C3589.9Semi standard non polarhttps://arxiv.org/abs/1905.12712
Aesculin,2TBDMS,#5CC(C)(C)[Si](C)(C)OC1=CC2=C(C=CC(=O)O2)C=C1O[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O3630.5Semi standard non polarhttps://arxiv.org/abs/1905.12712
Aesculin,2TBDMS,#6CC(C)(C)[Si](C)(C)OC1=CC2=C(C=CC(=O)O2)C=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O3646.4Semi standard non polarhttps://arxiv.org/abs/1905.12712
Aesculin,2TBDMS,#7CC(C)(C)[Si](C)(C)OC1=CC2=C(C=CC(=O)O2)C=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C3648.9Semi standard non polarhttps://arxiv.org/abs/1905.12712
Aesculin,2TBDMS,#8CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](OC2=CC3=C(C=C2O)OC(=O)C=C3)O[C@@H]1CO3583.2Semi standard non polarhttps://arxiv.org/abs/1905.12712
Aesculin,2TBDMS,#9CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](OC2=CC3=C(C=C2O)OC(=O)C=C3)O[C@H](CO)[C@H]1O3581.6Semi standard non polarhttps://arxiv.org/abs/1905.12712
Aesculin,2TBDMS,#10CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@@H](OC2=CC3=C(C=C2O)OC(=O)C=C3)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C3564.5Semi standard non polarhttps://arxiv.org/abs/1905.12712
Aesculin,3TBDMS,#1CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(C=C2O[Si](C)(C)C(C)(C)C)OC(=O)C=C3)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O3832.5Semi standard non polarhttps://arxiv.org/abs/1905.12712
Aesculin,3TBDMS,#2CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(C=C2O[Si](C)(C)C(C)(C)C)OC(=O)C=C3)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O3815.6Semi standard non polarhttps://arxiv.org/abs/1905.12712
Aesculin,3TBDMS,#3CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(C=C2O[Si](C)(C)C(C)(C)C)OC(=O)C=C3)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C3818.2Semi standard non polarhttps://arxiv.org/abs/1905.12712
Aesculin,3TBDMS,#4CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(C=C2O)OC(=O)C=C3)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O3771.3Semi standard non polarhttps://arxiv.org/abs/1905.12712
Aesculin,3TBDMS,#5CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(C=C2O)OC(=O)C=C3)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C3800.4Semi standard non polarhttps://arxiv.org/abs/1905.12712
Aesculin,3TBDMS,#6CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(C=C2O)OC(=O)C=C3)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C3771.3Semi standard non polarhttps://arxiv.org/abs/1905.12712
Aesculin,3TBDMS,#7CC(C)(C)[Si](C)(C)OC1=CC2=C(C=CC(=O)O2)C=C1O[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O3817.4Semi standard non polarhttps://arxiv.org/abs/1905.12712
Aesculin,3TBDMS,#8CC(C)(C)[Si](C)(C)OC1=CC2=C(C=CC(=O)O2)C=C1O[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C3830.3Semi standard non polarhttps://arxiv.org/abs/1905.12712
Aesculin,3TBDMS,#9CC(C)(C)[Si](C)(C)OC1=CC2=C(C=CC(=O)O2)C=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C3836.6Semi standard non polarhttps://arxiv.org/abs/1905.12712
Aesculin,3TBDMS,#10CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](OC2=CC3=C(C=C2O)OC(=O)C=C3)O[C@H](CO)[C@H]1O[Si](C)(C)C(C)(C)C3772.1Semi standard non polarhttps://arxiv.org/abs/1905.12712
Aesculin,4TBDMS,#1CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(C=C2O[Si](C)(C)C(C)(C)C)OC(=O)C=C3)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O3969.8Semi standard non polarhttps://arxiv.org/abs/1905.12712
Aesculin,4TBDMS,#2CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(C=C2O[Si](C)(C)C(C)(C)C)OC(=O)C=C3)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C4003.1Semi standard non polarhttps://arxiv.org/abs/1905.12712
Aesculin,4TBDMS,#3CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(C=C2O[Si](C)(C)C(C)(C)C)OC(=O)C=C3)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C3981.9Semi standard non polarhttps://arxiv.org/abs/1905.12712
Aesculin,4TBDMS,#4CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC3=C(C=C2O)OC(=O)C=C3)[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)C3963.0Semi standard non polarhttps://arxiv.org/abs/1905.12712
Aesculin,4TBDMS,#5CC(C)(C)[Si](C)(C)OC1=CC2=C(C=CC(=O)O2)C=C1O[C@@H]1O[C@H](CO)[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)C3979.9Semi standard non polarhttps://arxiv.org/abs/1905.12712
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Aesculin GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-0fb9-8900000000-f07e5f4d396dfa02a8ec2015-03-01Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - Aesculin LC-ESI-QTOF , negative-QTOFsplash10-004i-0901000000-4baa83a9d2df1615a0bb2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Aesculin , negative-QTOFsplash10-014i-4321100129-8dd728a7ffce4137b1852017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Aesculin LC-ESI-QTOF , positive-QTOFsplash10-004i-0900000000-f430c535996e7a3911ce2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Aesculin , positive-QTOFsplash10-004i-0900000000-6f75f8f80ff5ba44b19a2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Aesculin 40V, Negative-QTOFsplash10-004i-0900000000-0c862135d78b959b4abe2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Aesculin 10V, Negative-QTOFsplash10-004r-0908000000-177773495a19980d69d02021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Aesculin 20V, Negative-QTOFsplash10-004i-0900000000-d70b32850e66c99a96d42021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Aesculin 20V, Negative-QTOFsplash10-004i-0900000000-837775bdf14ed0452f312021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Aesculin 40V, Negative-QTOFsplash10-004i-0900000000-7c8f6419a5f9420de8ef2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Aesculin 10V, Negative-QTOFsplash10-004r-0908000000-d469bcf29ca978026b0e2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Aesculin 20V, Positive-QTOFsplash10-004i-0900000000-6b53852a3684b65f81d72021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Aesculin 40V, Positive-QTOFsplash10-004i-0900000000-2773ec1f085873c5d4f02021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Aesculin 20V, Positive-QTOFsplash10-004i-0920000000-d180ec16c9dce64bdcdb2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Aesculin 10V, Positive-QTOFsplash10-004i-0923000000-6c9db9045198db5efbf62021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Aesculin 40V, Positive-QTOFsplash10-004i-0900000000-da0d647eae8a61de70e22021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Aesculin 10V, Positive-QTOFsplash10-004i-0901000000-d906a3565835df762ae42021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Aesculin 10V, Positive-QTOFsplash10-004l-0906000000-fcca2dd08f7f4a0caf8f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Aesculin 20V, Positive-QTOFsplash10-004i-0900000000-5de325332ddb75bc13b42016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Aesculin 40V, Positive-QTOFsplash10-004i-1900000000-ed52db233670cc2482ce2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Aesculin 10V, Negative-QTOFsplash10-002r-1729000000-69d359de90e6b43628372016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Aesculin 20V, Negative-QTOFsplash10-004i-1911000000-918f71b3f7d771af124f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Aesculin 40V, Negative-QTOFsplash10-003r-2900000000-d9826b19b62d974318cd2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Aesculin 10V, Positive-QTOFsplash10-002f-0509000000-43a22ceecb1b809212472021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Aesculin 20V, Positive-QTOFsplash10-004i-1933000000-0f13e5e4afefacb9a7f62021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Aesculin 40V, Positive-QTOFsplash10-00bi-2900000000-759fb491f32d54853de12021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-30Wishart 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 IDDB13155
Phenol Explorer Compound IDNot Available
FooDB IDFDB002776
KNApSAcK IDC00002472
Chemspider ID4444765
KEGG Compound IDC09264
BioCyc ID14461
BiGG IDNot Available
Wikipedia LinkAesculin
METLIN IDNot Available
PubChem Compound5281417
PDB IDNot Available
ChEBI ID4853
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1242871
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.. .

Enzymes

General function:
Involved in transferase activity, transferring hexosyl groups
Specific function:
UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isoform glucuronidates bilirubin IX-alpha to form both the IX-alpha-C8 and IX-alpha-C12 monoconjugates and diconjugate. Is also able to catalyze the glucuronidation of 17beta-estradiol, 17alpha-ethinylestradiol, 1-hydroxypyrene, 4-methylumbelliferone, 1-naphthol, paranitrophenol, scopoletin, and umbelliferone.
Gene Name:
UGT1A1
Uniprot ID:
P22309
Molecular weight:
59590.91
Reactions
Aesculin → 3,4,5-trihydroxy-6-[(2-oxo-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2H-chromen-7-yl)oxy]oxane-2-carboxylic aciddetails