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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:51:53 UTC
Update Date2022-03-07 02:53:28 UTC
HMDB IDHMDB0032798
Secondary Accession Numbers
  • HMDB32798
Metabolite Identification
Common Name(R)-1-O-[b-D-Apiofuranosyl-(1->2)-b-D-glucopyranoside]-1,3-octanediol
Description(R)-1-O-[b-D-Apiofuranosyl-(1->2)-b-D-glucopyranoside]-1,3-octanediol belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms. Based on a literature review a small amount of articles have been published on (R)-1-O-[b-D-Apiofuranosyl-(1->2)-b-D-glucopyranoside]-1,3-octanediol.
Structure
Data?1563862309
SynonymsNot Available
Chemical FormulaC21H40O9
Average Molecular Weight436.5369
Monoisotopic Molecular Weight436.267232878
IUPAC Name3-{[3-hydroxy-4-(hydroxymethyl)-4-methyloxolan-2-yl]oxy}-6-(hydroxymethyl)-2-[(3-hydroxyoctyl)oxy]-5-methyloxan-4-ol
Traditional Name3-{[3-hydroxy-4-(hydroxymethyl)-4-methyloxolan-2-yl]oxy}-6-(hydroxymethyl)-2-[(3-hydroxyoctyl)oxy]-5-methyloxan-4-ol
CAS Registry NumberNot Available
SMILES
CCCCCC(O)CCOC1OC(CO)C(C)C(O)C1OC1OCC(C)(CO)C1O
InChI Identifier
InChI=1S/C21H40O9/c1-4-5-6-7-14(24)8-9-27-19-17(16(25)13(2)15(10-22)29-19)30-20-18(26)21(3,11-23)12-28-20/h13-20,22-26H,4-12H2,1-3H3
InChI KeyWKMBZTIVAJAWBA-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty alcohols
Direct ParentFatty alcohols
Alternative Parents
Substituents
  • Fatty alcohol
  • Oxane
  • Monosaccharide
  • Tetrahydrofuran
  • Secondary alcohol
  • Oxacycle
  • Organoheterocyclic compound
  • Acetal
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Alcohol
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Process
Role
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
Water Solubility4 g/LALOGPS
logP0.68ALOGPS
logP0.39ChemAxon
logS-2ALOGPS
pKa (Strongest Acidic)12.79ChemAxon
pKa (Strongest Basic)-2.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area138.07 ŲChemAxon
Rotatable Bond Count12ChemAxon
Refractivity107.82 m³·mol⁻¹ChemAxon
Polarizability48.33 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+203.57231661259
DarkChem[M-H]-197.12931661259
DeepCCS[M+H]+207.5230932474
DeepCCS[M-H]-204.89830932474
DeepCCS[M-2H]-239.57830932474
DeepCCS[M+Na]+215.51730932474
AllCCS[M+H]+206.432859911
AllCCS[M+H-H2O]+204.432859911
AllCCS[M+NH4]+208.132859911
AllCCS[M+Na]+208.632859911
AllCCS[M-H]-205.432859911
AllCCS[M+Na-2H]-206.632859911
AllCCS[M+HCOO]-208.232859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
(R)-1-O-[b-D-Apiofuranosyl-(1->2)-b-D-glucopyranoside]-1,3-octanediolCCCCCC(O)CCOC1OC(CO)C(C)C(O)C1OC1OCC(C)(CO)C1O2955.1Standard polar33892256
(R)-1-O-[b-D-Apiofuranosyl-(1->2)-b-D-glucopyranoside]-1,3-octanediolCCCCCC(O)CCOC1OC(CO)C(C)C(O)C1OC1OCC(C)(CO)C1O3070.4Standard non polar33892256
(R)-1-O-[b-D-Apiofuranosyl-(1->2)-b-D-glucopyranoside]-1,3-octanediolCCCCCC(O)CCOC1OC(CO)C(C)C(O)C1OC1OCC(C)(CO)C1O3056.1Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
(R)-1-O-[b-D-Apiofuranosyl-(1->2)-b-D-glucopyranoside]-1,3-octanediol,1TMS,isomer #1CCCCCC(CCOC1OC(CO)C(C)C(O)C1OC1OCC(C)(CO)C1O)O[Si](C)(C)C3099.5Semi standard non polar33892256
(R)-1-O-[b-D-Apiofuranosyl-(1->2)-b-D-glucopyranoside]-1,3-octanediol,1TMS,isomer #2CCCCCC(O)CCOC1OC(CO[Si](C)(C)C)C(C)C(O)C1OC1OCC(C)(CO)C1O3129.1Semi standard non polar33892256
(R)-1-O-[b-D-Apiofuranosyl-(1->2)-b-D-glucopyranoside]-1,3-octanediol,1TMS,isomer #3CCCCCC(O)CCOC1OC(CO)C(C)C(O[Si](C)(C)C)C1OC1OCC(C)(CO)C1O3102.3Semi standard non polar33892256
(R)-1-O-[b-D-Apiofuranosyl-(1->2)-b-D-glucopyranoside]-1,3-octanediol,1TMS,isomer #4CCCCCC(O)CCOC1OC(CO)C(C)C(O)C1OC1OCC(C)(CO[Si](C)(C)C)C1O3102.0Semi standard non polar33892256
(R)-1-O-[b-D-Apiofuranosyl-(1->2)-b-D-glucopyranoside]-1,3-octanediol,1TMS,isomer #5CCCCCC(O)CCOC1OC(CO)C(C)C(O)C1OC1OCC(C)(CO)C1O[Si](C)(C)C3141.5Semi standard non polar33892256
(R)-1-O-[b-D-Apiofuranosyl-(1->2)-b-D-glucopyranoside]-1,3-octanediol,2TMS,isomer #1CCCCCC(CCOC1OC(CO[Si](C)(C)C)C(C)C(O)C1OC1OCC(C)(CO)C1O)O[Si](C)(C)C3033.0Semi standard non polar33892256
(R)-1-O-[b-D-Apiofuranosyl-(1->2)-b-D-glucopyranoside]-1,3-octanediol,2TMS,isomer #10CCCCCC(O)CCOC1OC(CO)C(C)C(O)C1OC1OCC(C)(CO[Si](C)(C)C)C1O[Si](C)(C)C3029.6Semi standard non polar33892256
(R)-1-O-[b-D-Apiofuranosyl-(1->2)-b-D-glucopyranoside]-1,3-octanediol,2TMS,isomer #2CCCCCC(CCOC1OC(CO)C(C)C(O[Si](C)(C)C)C1OC1OCC(C)(CO)C1O)O[Si](C)(C)C3006.4Semi standard non polar33892256
(R)-1-O-[b-D-Apiofuranosyl-(1->2)-b-D-glucopyranoside]-1,3-octanediol,2TMS,isomer #3CCCCCC(CCOC1OC(CO)C(C)C(O)C1OC1OCC(C)(CO[Si](C)(C)C)C1O)O[Si](C)(C)C3016.3Semi standard non polar33892256
(R)-1-O-[b-D-Apiofuranosyl-(1->2)-b-D-glucopyranoside]-1,3-octanediol,2TMS,isomer #4CCCCCC(CCOC1OC(CO)C(C)C(O)C1OC1OCC(C)(CO)C1O[Si](C)(C)C)O[Si](C)(C)C3033.0Semi standard non polar33892256
(R)-1-O-[b-D-Apiofuranosyl-(1->2)-b-D-glucopyranoside]-1,3-octanediol,2TMS,isomer #5CCCCCC(O)CCOC1OC(CO[Si](C)(C)C)C(C)C(O[Si](C)(C)C)C1OC1OCC(C)(CO)C1O3035.0Semi standard non polar33892256
(R)-1-O-[b-D-Apiofuranosyl-(1->2)-b-D-glucopyranoside]-1,3-octanediol,2TMS,isomer #6CCCCCC(O)CCOC1OC(CO[Si](C)(C)C)C(C)C(O)C1OC1OCC(C)(CO[Si](C)(C)C)C1O3029.4Semi standard non polar33892256
(R)-1-O-[b-D-Apiofuranosyl-(1->2)-b-D-glucopyranoside]-1,3-octanediol,2TMS,isomer #7CCCCCC(O)CCOC1OC(CO[Si](C)(C)C)C(C)C(O)C1OC1OCC(C)(CO)C1O[Si](C)(C)C3050.0Semi standard non polar33892256
(R)-1-O-[b-D-Apiofuranosyl-(1->2)-b-D-glucopyranoside]-1,3-octanediol,2TMS,isomer #8CCCCCC(O)CCOC1OC(CO)C(C)C(O[Si](C)(C)C)C1OC1OCC(C)(CO[Si](C)(C)C)C1O3011.8Semi standard non polar33892256
(R)-1-O-[b-D-Apiofuranosyl-(1->2)-b-D-glucopyranoside]-1,3-octanediol,2TMS,isomer #9CCCCCC(O)CCOC1OC(CO)C(C)C(O[Si](C)(C)C)C1OC1OCC(C)(CO)C1O[Si](C)(C)C3041.6Semi standard non polar33892256
(R)-1-O-[b-D-Apiofuranosyl-(1->2)-b-D-glucopyranoside]-1,3-octanediol,3TMS,isomer #1CCCCCC(CCOC1OC(CO[Si](C)(C)C)C(C)C(O[Si](C)(C)C)C1OC1OCC(C)(CO)C1O)O[Si](C)(C)C2925.5Semi standard non polar33892256
(R)-1-O-[b-D-Apiofuranosyl-(1->2)-b-D-glucopyranoside]-1,3-octanediol,3TMS,isomer #10CCCCCC(O)CCOC1OC(CO)C(C)C(O[Si](C)(C)C)C1OC1OCC(C)(CO[Si](C)(C)C)C1O[Si](C)(C)C2938.4Semi standard non polar33892256
(R)-1-O-[b-D-Apiofuranosyl-(1->2)-b-D-glucopyranoside]-1,3-octanediol,3TMS,isomer #2CCCCCC(CCOC1OC(CO[Si](C)(C)C)C(C)C(O)C1OC1OCC(C)(CO[Si](C)(C)C)C1O)O[Si](C)(C)C2913.8Semi standard non polar33892256
(R)-1-O-[b-D-Apiofuranosyl-(1->2)-b-D-glucopyranoside]-1,3-octanediol,3TMS,isomer #3CCCCCC(CCOC1OC(CO[Si](C)(C)C)C(C)C(O)C1OC1OCC(C)(CO)C1O[Si](C)(C)C)O[Si](C)(C)C2920.6Semi standard non polar33892256
(R)-1-O-[b-D-Apiofuranosyl-(1->2)-b-D-glucopyranoside]-1,3-octanediol,3TMS,isomer #4CCCCCC(CCOC1OC(CO)C(C)C(O[Si](C)(C)C)C1OC1OCC(C)(CO[Si](C)(C)C)C1O)O[Si](C)(C)C2908.4Semi standard non polar33892256
(R)-1-O-[b-D-Apiofuranosyl-(1->2)-b-D-glucopyranoside]-1,3-octanediol,3TMS,isomer #5CCCCCC(CCOC1OC(CO)C(C)C(O[Si](C)(C)C)C1OC1OCC(C)(CO)C1O[Si](C)(C)C)O[Si](C)(C)C2915.4Semi standard non polar33892256
(R)-1-O-[b-D-Apiofuranosyl-(1->2)-b-D-glucopyranoside]-1,3-octanediol,3TMS,isomer #6CCCCCC(CCOC1OC(CO)C(C)C(O)C1OC1OCC(C)(CO[Si](C)(C)C)C1O[Si](C)(C)C)O[Si](C)(C)C2909.3Semi standard non polar33892256
(R)-1-O-[b-D-Apiofuranosyl-(1->2)-b-D-glucopyranoside]-1,3-octanediol,3TMS,isomer #7CCCCCC(O)CCOC1OC(CO[Si](C)(C)C)C(C)C(O[Si](C)(C)C)C1OC1OCC(C)(CO[Si](C)(C)C)C1O2936.0Semi standard non polar33892256
(R)-1-O-[b-D-Apiofuranosyl-(1->2)-b-D-glucopyranoside]-1,3-octanediol,3TMS,isomer #8CCCCCC(O)CCOC1OC(CO[Si](C)(C)C)C(C)C(O[Si](C)(C)C)C1OC1OCC(C)(CO)C1O[Si](C)(C)C2950.3Semi standard non polar33892256
(R)-1-O-[b-D-Apiofuranosyl-(1->2)-b-D-glucopyranoside]-1,3-octanediol,3TMS,isomer #9CCCCCC(O)CCOC1OC(CO[Si](C)(C)C)C(C)C(O)C1OC1OCC(C)(CO[Si](C)(C)C)C1O[Si](C)(C)C2939.0Semi standard non polar33892256
(R)-1-O-[b-D-Apiofuranosyl-(1->2)-b-D-glucopyranoside]-1,3-octanediol,4TMS,isomer #1CCCCCC(CCOC1OC(CO[Si](C)(C)C)C(C)C(O[Si](C)(C)C)C1OC1OCC(C)(CO[Si](C)(C)C)C1O)O[Si](C)(C)C2855.4Semi standard non polar33892256
(R)-1-O-[b-D-Apiofuranosyl-(1->2)-b-D-glucopyranoside]-1,3-octanediol,4TMS,isomer #2CCCCCC(CCOC1OC(CO[Si](C)(C)C)C(C)C(O[Si](C)(C)C)C1OC1OCC(C)(CO)C1O[Si](C)(C)C)O[Si](C)(C)C2847.9Semi standard non polar33892256
(R)-1-O-[b-D-Apiofuranosyl-(1->2)-b-D-glucopyranoside]-1,3-octanediol,4TMS,isomer #3CCCCCC(CCOC1OC(CO[Si](C)(C)C)C(C)C(O)C1OC1OCC(C)(CO[Si](C)(C)C)C1O[Si](C)(C)C)O[Si](C)(C)C2840.5Semi standard non polar33892256
(R)-1-O-[b-D-Apiofuranosyl-(1->2)-b-D-glucopyranoside]-1,3-octanediol,4TMS,isomer #4CCCCCC(CCOC1OC(CO)C(C)C(O[Si](C)(C)C)C1OC1OCC(C)(CO[Si](C)(C)C)C1O[Si](C)(C)C)O[Si](C)(C)C2818.9Semi standard non polar33892256
(R)-1-O-[b-D-Apiofuranosyl-(1->2)-b-D-glucopyranoside]-1,3-octanediol,4TMS,isomer #5CCCCCC(O)CCOC1OC(CO[Si](C)(C)C)C(C)C(O[Si](C)(C)C)C1OC1OCC(C)(CO[Si](C)(C)C)C1O[Si](C)(C)C2878.7Semi standard non polar33892256
(R)-1-O-[b-D-Apiofuranosyl-(1->2)-b-D-glucopyranoside]-1,3-octanediol,5TMS,isomer #1CCCCCC(CCOC1OC(CO[Si](C)(C)C)C(C)C(O[Si](C)(C)C)C1OC1OCC(C)(CO[Si](C)(C)C)C1O[Si](C)(C)C)O[Si](C)(C)C2820.3Semi standard non polar33892256
(R)-1-O-[b-D-Apiofuranosyl-(1->2)-b-D-glucopyranoside]-1,3-octanediol,1TBDMS,isomer #1CCCCCC(CCOC1OC(CO)C(C)C(O)C1OC1OCC(C)(CO)C1O)O[Si](C)(C)C(C)(C)C3344.7Semi standard non polar33892256
(R)-1-O-[b-D-Apiofuranosyl-(1->2)-b-D-glucopyranoside]-1,3-octanediol,1TBDMS,isomer #2CCCCCC(O)CCOC1OC(CO[Si](C)(C)C(C)(C)C)C(C)C(O)C1OC1OCC(C)(CO)C1O3351.7Semi standard non polar33892256
(R)-1-O-[b-D-Apiofuranosyl-(1->2)-b-D-glucopyranoside]-1,3-octanediol,1TBDMS,isomer #3CCCCCC(O)CCOC1OC(CO)C(C)C(O[Si](C)(C)C(C)(C)C)C1OC1OCC(C)(CO)C1O3344.5Semi standard non polar33892256
(R)-1-O-[b-D-Apiofuranosyl-(1->2)-b-D-glucopyranoside]-1,3-octanediol,1TBDMS,isomer #4CCCCCC(O)CCOC1OC(CO)C(C)C(O)C1OC1OCC(C)(CO[Si](C)(C)C(C)(C)C)C1O3335.6Semi standard non polar33892256
(R)-1-O-[b-D-Apiofuranosyl-(1->2)-b-D-glucopyranoside]-1,3-octanediol,1TBDMS,isomer #5CCCCCC(O)CCOC1OC(CO)C(C)C(O)C1OC1OCC(C)(CO)C1O[Si](C)(C)C(C)(C)C3372.1Semi standard non polar33892256
(R)-1-O-[b-D-Apiofuranosyl-(1->2)-b-D-glucopyranoside]-1,3-octanediol,2TBDMS,isomer #1CCCCCC(CCOC1OC(CO[Si](C)(C)C(C)(C)C)C(C)C(O)C1OC1OCC(C)(CO)C1O)O[Si](C)(C)C(C)(C)C3500.4Semi standard non polar33892256
(R)-1-O-[b-D-Apiofuranosyl-(1->2)-b-D-glucopyranoside]-1,3-octanediol,2TBDMS,isomer #10CCCCCC(O)CCOC1OC(CO)C(C)C(O)C1OC1OCC(C)(CO[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C3506.9Semi standard non polar33892256
(R)-1-O-[b-D-Apiofuranosyl-(1->2)-b-D-glucopyranoside]-1,3-octanediol,2TBDMS,isomer #2CCCCCC(CCOC1OC(CO)C(C)C(O[Si](C)(C)C(C)(C)C)C1OC1OCC(C)(CO)C1O)O[Si](C)(C)C(C)(C)C3489.8Semi standard non polar33892256
(R)-1-O-[b-D-Apiofuranosyl-(1->2)-b-D-glucopyranoside]-1,3-octanediol,2TBDMS,isomer #3CCCCCC(CCOC1OC(CO)C(C)C(O)C1OC1OCC(C)(CO[Si](C)(C)C(C)(C)C)C1O)O[Si](C)(C)C(C)(C)C3500.8Semi standard non polar33892256
(R)-1-O-[b-D-Apiofuranosyl-(1->2)-b-D-glucopyranoside]-1,3-octanediol,2TBDMS,isomer #4CCCCCC(CCOC1OC(CO)C(C)C(O)C1OC1OCC(C)(CO)C1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3508.6Semi standard non polar33892256
(R)-1-O-[b-D-Apiofuranosyl-(1->2)-b-D-glucopyranoside]-1,3-octanediol,2TBDMS,isomer #5CCCCCC(O)CCOC1OC(CO[Si](C)(C)C(C)(C)C)C(C)C(O[Si](C)(C)C(C)(C)C)C1OC1OCC(C)(CO)C1O3500.4Semi standard non polar33892256
(R)-1-O-[b-D-Apiofuranosyl-(1->2)-b-D-glucopyranoside]-1,3-octanediol,2TBDMS,isomer #6CCCCCC(O)CCOC1OC(CO[Si](C)(C)C(C)(C)C)C(C)C(O)C1OC1OCC(C)(CO[Si](C)(C)C(C)(C)C)C1O3499.5Semi standard non polar33892256
(R)-1-O-[b-D-Apiofuranosyl-(1->2)-b-D-glucopyranoside]-1,3-octanediol,2TBDMS,isomer #7CCCCCC(O)CCOC1OC(CO[Si](C)(C)C(C)(C)C)C(C)C(O)C1OC1OCC(C)(CO)C1O[Si](C)(C)C(C)(C)C3510.4Semi standard non polar33892256
(R)-1-O-[b-D-Apiofuranosyl-(1->2)-b-D-glucopyranoside]-1,3-octanediol,2TBDMS,isomer #8CCCCCC(O)CCOC1OC(CO)C(C)C(O[Si](C)(C)C(C)(C)C)C1OC1OCC(C)(CO[Si](C)(C)C(C)(C)C)C1O3484.0Semi standard non polar33892256
(R)-1-O-[b-D-Apiofuranosyl-(1->2)-b-D-glucopyranoside]-1,3-octanediol,2TBDMS,isomer #9CCCCCC(O)CCOC1OC(CO)C(C)C(O[Si](C)(C)C(C)(C)C)C1OC1OCC(C)(CO)C1O[Si](C)(C)C(C)(C)C3508.5Semi standard non polar33892256
(R)-1-O-[b-D-Apiofuranosyl-(1->2)-b-D-glucopyranoside]-1,3-octanediol,3TBDMS,isomer #1CCCCCC(CCOC1OC(CO[Si](C)(C)C(C)(C)C)C(C)C(O[Si](C)(C)C(C)(C)C)C1OC1OCC(C)(CO)C1O)O[Si](C)(C)C(C)(C)C3654.7Semi standard non polar33892256
(R)-1-O-[b-D-Apiofuranosyl-(1->2)-b-D-glucopyranoside]-1,3-octanediol,3TBDMS,isomer #10CCCCCC(O)CCOC1OC(CO)C(C)C(O[Si](C)(C)C(C)(C)C)C1OC1OCC(C)(CO[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C3667.9Semi standard non polar33892256
(R)-1-O-[b-D-Apiofuranosyl-(1->2)-b-D-glucopyranoside]-1,3-octanediol,3TBDMS,isomer #2CCCCCC(CCOC1OC(CO[Si](C)(C)C(C)(C)C)C(C)C(O)C1OC1OCC(C)(CO[Si](C)(C)C(C)(C)C)C1O)O[Si](C)(C)C(C)(C)C3655.8Semi standard non polar33892256
(R)-1-O-[b-D-Apiofuranosyl-(1->2)-b-D-glucopyranoside]-1,3-octanediol,3TBDMS,isomer #3CCCCCC(CCOC1OC(CO[Si](C)(C)C(C)(C)C)C(C)C(O)C1OC1OCC(C)(CO)C1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3650.4Semi standard non polar33892256
(R)-1-O-[b-D-Apiofuranosyl-(1->2)-b-D-glucopyranoside]-1,3-octanediol,3TBDMS,isomer #4CCCCCC(CCOC1OC(CO)C(C)C(O[Si](C)(C)C(C)(C)C)C1OC1OCC(C)(CO[Si](C)(C)C(C)(C)C)C1O)O[Si](C)(C)C(C)(C)C3654.9Semi standard non polar33892256
(R)-1-O-[b-D-Apiofuranosyl-(1->2)-b-D-glucopyranoside]-1,3-octanediol,3TBDMS,isomer #5CCCCCC(CCOC1OC(CO)C(C)C(O[Si](C)(C)C(C)(C)C)C1OC1OCC(C)(CO)C1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3662.6Semi standard non polar33892256
(R)-1-O-[b-D-Apiofuranosyl-(1->2)-b-D-glucopyranoside]-1,3-octanediol,3TBDMS,isomer #6CCCCCC(CCOC1OC(CO)C(C)C(O)C1OC1OCC(C)(CO[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3658.0Semi standard non polar33892256
(R)-1-O-[b-D-Apiofuranosyl-(1->2)-b-D-glucopyranoside]-1,3-octanediol,3TBDMS,isomer #7CCCCCC(O)CCOC1OC(CO[Si](C)(C)C(C)(C)C)C(C)C(O[Si](C)(C)C(C)(C)C)C1OC1OCC(C)(CO[Si](C)(C)C(C)(C)C)C1O3666.7Semi standard non polar33892256
(R)-1-O-[b-D-Apiofuranosyl-(1->2)-b-D-glucopyranoside]-1,3-octanediol,3TBDMS,isomer #8CCCCCC(O)CCOC1OC(CO[Si](C)(C)C(C)(C)C)C(C)C(O[Si](C)(C)C(C)(C)C)C1OC1OCC(C)(CO)C1O[Si](C)(C)C(C)(C)C3671.4Semi standard non polar33892256
(R)-1-O-[b-D-Apiofuranosyl-(1->2)-b-D-glucopyranoside]-1,3-octanediol,3TBDMS,isomer #9CCCCCC(O)CCOC1OC(CO[Si](C)(C)C(C)(C)C)C(C)C(O)C1OC1OCC(C)(CO[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C3667.1Semi standard non polar33892256
(R)-1-O-[b-D-Apiofuranosyl-(1->2)-b-D-glucopyranoside]-1,3-octanediol,4TBDMS,isomer #1CCCCCC(CCOC1OC(CO[Si](C)(C)C(C)(C)C)C(C)C(O[Si](C)(C)C(C)(C)C)C1OC1OCC(C)(CO[Si](C)(C)C(C)(C)C)C1O)O[Si](C)(C)C(C)(C)C3825.9Semi standard non polar33892256
(R)-1-O-[b-D-Apiofuranosyl-(1->2)-b-D-glucopyranoside]-1,3-octanediol,4TBDMS,isomer #2CCCCCC(CCOC1OC(CO[Si](C)(C)C(C)(C)C)C(C)C(O[Si](C)(C)C(C)(C)C)C1OC1OCC(C)(CO)C1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3814.6Semi standard non polar33892256
(R)-1-O-[b-D-Apiofuranosyl-(1->2)-b-D-glucopyranoside]-1,3-octanediol,4TBDMS,isomer #3CCCCCC(CCOC1OC(CO[Si](C)(C)C(C)(C)C)C(C)C(O)C1OC1OCC(C)(CO[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3818.3Semi standard non polar33892256
(R)-1-O-[b-D-Apiofuranosyl-(1->2)-b-D-glucopyranoside]-1,3-octanediol,4TBDMS,isomer #4CCCCCC(CCOC1OC(CO)C(C)C(O[Si](C)(C)C(C)(C)C)C1OC1OCC(C)(CO[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3830.0Semi standard non polar33892256
(R)-1-O-[b-D-Apiofuranosyl-(1->2)-b-D-glucopyranoside]-1,3-octanediol,4TBDMS,isomer #5CCCCCC(O)CCOC1OC(CO[Si](C)(C)C(C)(C)C)C(C)C(O[Si](C)(C)C(C)(C)C)C1OC1OCC(C)(CO[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C3861.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - (R)-1-O-[b-D-Apiofuranosyl-(1->2)-b-D-glucopyranoside]-1,3-octanediol GC-MS (Non-derivatized) - 70eV, Positivesplash10-0670-9775800000-3d8f8f2b54b828d861102017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (R)-1-O-[b-D-Apiofuranosyl-(1->2)-b-D-glucopyranoside]-1,3-octanediol GC-MS (3 TMS) - 70eV, Positivesplash10-0019-6600259000-fd69045a924ad955e9dc2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (R)-1-O-[b-D-Apiofuranosyl-(1->2)-b-D-glucopyranoside]-1,3-octanediol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (R)-1-O-[b-D-Apiofuranosyl-(1->2)-b-D-glucopyranoside]-1,3-octanediol 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 - (R)-1-O-[b-D-Apiofuranosyl-(1->2)-b-D-glucopyranoside]-1,3-octanediol 10V, Positive-QTOFsplash10-0gbi-1962800000-fb1f2447432d2e98b2ae2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (R)-1-O-[b-D-Apiofuranosyl-(1->2)-b-D-glucopyranoside]-1,3-octanediol 20V, Positive-QTOFsplash10-002s-1961100000-b1d5b533bedef05941fa2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (R)-1-O-[b-D-Apiofuranosyl-(1->2)-b-D-glucopyranoside]-1,3-octanediol 40V, Positive-QTOFsplash10-0uy0-5930000000-c7984e118352fe23fdec2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (R)-1-O-[b-D-Apiofuranosyl-(1->2)-b-D-glucopyranoside]-1,3-octanediol 10V, Negative-QTOFsplash10-000i-2974800000-b393697770a289987a452016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (R)-1-O-[b-D-Apiofuranosyl-(1->2)-b-D-glucopyranoside]-1,3-octanediol 20V, Negative-QTOFsplash10-05n1-1952100000-481b9a6e180f8a6828e52016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (R)-1-O-[b-D-Apiofuranosyl-(1->2)-b-D-glucopyranoside]-1,3-octanediol 40V, Negative-QTOFsplash10-00mk-9800000000-a1950341fd8e1450cf0b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (R)-1-O-[b-D-Apiofuranosyl-(1->2)-b-D-glucopyranoside]-1,3-octanediol 10V, Positive-QTOFsplash10-00kr-0310900000-89b63ec7f57f02d054142021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (R)-1-O-[b-D-Apiofuranosyl-(1->2)-b-D-glucopyranoside]-1,3-octanediol 20V, Positive-QTOFsplash10-0gw3-7921700000-d76b032ecd3929b19c112021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (R)-1-O-[b-D-Apiofuranosyl-(1->2)-b-D-glucopyranoside]-1,3-octanediol 40V, Positive-QTOFsplash10-052f-9201000000-acfcc5988a17fbf99df12021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (R)-1-O-[b-D-Apiofuranosyl-(1->2)-b-D-glucopyranoside]-1,3-octanediol 10V, Negative-QTOFsplash10-000i-0310900000-8c37673e6dcfdf69c0692021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (R)-1-O-[b-D-Apiofuranosyl-(1->2)-b-D-glucopyranoside]-1,3-octanediol 20V, Negative-QTOFsplash10-004r-3931300000-0e1990d9512a003258512021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (R)-1-O-[b-D-Apiofuranosyl-(1->2)-b-D-glucopyranoside]-1,3-octanediol 40V, Negative-QTOFsplash10-0a6u-9721000000-083b58869e9b51edeefa2021-09-23Wishart 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 IDFDB010770
KNApSAcK IDNot Available
Chemspider ID35013495
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131751312
PDB IDNot Available
ChEBI ID173292
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. 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.