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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 20:16:19 UTC
Update Date2019-07-23 06:18:18 UTC
HMDB IDHMDB0035312
Secondary Accession Numbers
  • HMDB35312
Metabolite Identification
Common NameHebevinoside I
DescriptionHebevinoside I is found in mushrooms. Toxic constituent of the toxic mushroom Hebeloma vinosophyllum.
Structure
Data?1563862698
Synonyms
ValueSource
(+)-LactoseChEBI
(Gal)1 (GLC)1ChEBI
1-beta-D-Galactopyranosyl-4-D-glucopyranoseChEBI
4-(beta-D-Galactosido)-D-glucoseChEBI
4-O-beta-D-Galactopyranosyl-D-glucoseChEBI
beta-D-Gal-(1->4)-D-GLCChEBI
beta-D-Galp-(1->4)-D-GLCPChEBI
beta-Gal1,4-GLCChEBI
D-LactoseChEBI
Galbeta1-4GLCChEBI
LacChEBI
LactobioseChEBI
LaktobioseChEBI
LaktoseChEBI
MilchzuckerChEBI
Milk sugarChEBI
Lactose, anhydrousKegg
1-b-D-Galactopyranosyl-4-D-glucopyranoseGenerator
1-Β-D-galactopyranosyl-4-D-glucopyranoseGenerator
4-(b-D-Galactosido)-D-glucoseGenerator
4-(Β-D-galactosido)-D-glucoseGenerator
4-O-b-D-Galactopyranosyl-D-glucoseGenerator
4-O-Β-D-galactopyranosyl-D-glucoseGenerator
b-D-Gal-(1->4)-D-GLCGenerator
Β-D-gal-(1->4)-D-GLCGenerator
b-D-Galp-(1->4)-D-GLCPGenerator
Β-D-galp-(1->4)-D-GLCPGenerator
b-Gal1,4-GLCGenerator
Β-gal1,4-GLCGenerator
3beta,16beta-Dihydroxy-7beta-methoxycucurbita-5,24-diene-3-O-beta-D-xylopyranoside-16-O-(6-O-acetyl)-beta-D-glucopyranosideHMDB
GM(m)HMDB
GMMHMDB
(3,4,5-Trihydroxy-6-{[9-methoxy-1,6,6,11,15-pentamethyl-14-(6-methylhept-5-en-2-yl)-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-13-yl]oxy}oxan-2-yl)methyl acetic acidGenerator
Chemical FormulaC44H72O13
Average Molecular Weight809.0347
Monoisotopic Molecular Weight808.49729239
IUPAC Name(3,4,5-trihydroxy-6-{[9-methoxy-1,6,6,11,15-pentamethyl-14-(6-methylhept-5-en-2-yl)-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-13-yl]oxy}oxan-2-yl)methyl acetate
Traditional Name(3,4,5-trihydroxy-6-{[9-methoxy-1,6,6,11,15-pentamethyl-14-(6-methylhept-5-en-2-yl)-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-13-yl]oxy}oxan-2-yl)methyl acetate
CAS Registry Number87396-30-3
SMILES
COC1C=C2C(CCC(OC3OCC(O)C(O)C3O)C2(C)C)C2(C)CCC3(C)C(C(C)CCC=C(C)C)C(CC3(C)C12)OC1OC(COC(C)=O)C(O)C(O)C1O
InChI Identifier
InChI=1S/C44H72O13/c1-22(2)12-11-13-23(3)32-29(55-40-37(51)35(49)34(48)30(56-40)21-53-24(4)45)19-44(9)38-28(52-10)18-26-25(42(38,7)16-17-43(32,44)8)14-15-31(41(26,5)6)57-39-36(50)33(47)27(46)20-54-39/h12,18,23,25,27-40,46-51H,11,13-17,19-21H2,1-10H3
InChI KeyPEVRNEDRRNBORS-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentO-glycosyl compounds
Alternative Parents
Substituents
  • O-glycosyl compound
  • Disaccharide
  • Oxane
  • Secondary alcohol
  • Hemiacetal
  • Oxacycle
  • Organoheterocyclic compound
  • Polyol
  • Acetal
  • Hydrocarbon derivative
  • Primary alcohol
  • Alcohol
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External Descriptors
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Process

Naturally occurring process:

Role

Industrial application:

Biological role:

Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.016 g/LALOGPS
logP3.69ALOGPS
logP3.46ChemAxon
logS-4.7ALOGPS
pKa (Strongest Acidic)11.93ChemAxon
pKa (Strongest Basic)-3.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count12ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area193.83 ŲChemAxon
Rotatable Bond Count12ChemAxon
Refractivity210.61 m³·mol⁻¹ChemAxon
Polarizability89.73 ųChemAxon
Number of Rings6ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-1100459510-fd32fc04b295a8dff133Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05fr-0100914000-0ff0ab6d3e404eeb352cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00dl-1110901000-927f360c0504df0570afSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-9100024320-d522152982576694ad54Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-9100224100-a47e995d8714bf74bcc4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4l-9100421000-52b9a965b41048b754ebSpectrum
Biological Properties
Cellular Locations
  • Membrane
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 IDDB04465
Phenol Explorer Compound IDNot Available
FooDB IDFDB001145
KNApSAcK IDC00001136
Chemspider IDNot Available
KEGG Compound IDC00243
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkLactose
METLIN IDNot Available
PubChem Compound440995
PDB IDNot Available
ChEBI ID17716
Food Biomarker OntologyNot Available
VMH IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
  3. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  4. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.