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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 20:38:13 UTC
Update Date2022-03-07 02:54:34 UTC
HMDB IDHMDB0035626
Secondary Accession Numbers
  • HMDB35626
Metabolite Identification
Common NameGlaucarubin
DescriptionGlaucarubin belongs to the class of organic compounds known as quassinoids. These are a group of compounds chemically degraded from triterpenes. According to their basic skeleton, quassinoids are categorized into five distinct groups, C-18, C-19, C-20, C-22 and C-25 types. The C-20 quassinoids can be further classified into two types, tetracyclic and the pentacyclic. The tetracyclic variety does not have oxygenation at C-20, while the pentacyclic quassinoids possess additional oxygenation at C-20 that allows for the formation of an additional ring. Based on a literature review a small amount of articles have been published on Glaucarubin.
Structure
Data?1563862747
Synonyms
ValueSource
alpha-KirondrinHMDB
b-KirondrinHMDB
GlaucarubinaHMDB
SimarubaceaeHMDB
4,5,16,17-Tetrahydroxy-6,14,18-trimethyl-9-oxo-3,10-dioxapentacyclo[9.8.0.0¹,⁷.0⁴,¹⁹.0¹³,¹⁸]nonadec-14-en-8-yl 2-hydroxy-2-methylbutanoic acidGenerator
KirondrinMeSH
Chemical FormulaC25H36O10
Average Molecular Weight496.5473
Monoisotopic Molecular Weight496.230847372
IUPAC Name4,5,16,17-tetrahydroxy-6,14,18-trimethyl-9-oxo-3,10-dioxapentacyclo[9.8.0.0¹,⁷.0⁴,¹⁹.0¹³,¹⁸]nonadec-14-en-8-yl 2-hydroxy-2-methylbutanoate
Traditional Nameglaucarubin
CAS Registry Number1448-23-3
SMILES
CCC(C)(O)C(=O)OC1C2C(C)C(O)C3(O)OCC22C3C3(C)C(O)C(O)C=C(C)C3CC2OC1=O
InChI Identifier
InChI=1S/C25H36O10/c1-6-22(4,31)21(30)35-16-15-11(3)17(27)25(32)20-23(5)12(10(2)7-13(26)18(23)28)8-14(34-19(16)29)24(15,20)9-33-25/h7,11-18,20,26-28,31-32H,6,8-9H2,1-5H3
InChI KeyLZKVXMYVBSNXER-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as quassinoids. These are a group of compounds chemically degraded from triterpenes. According to their basic skeleton, quassinoids are categorized into five distinct groups, C-18, C-19, C-20, C-22 and C-25 types. The C-20 quassinoids can be further classified into two types, tetracyclic and the pentacyclic. The tetracyclic variety does not have oxygenation at C-20, while the pentacyclic quassinoids possess additional oxygenation at C-20 that allows for the formation of an additional ring.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassTerpene lactones
Direct ParentQuassinoids
Alternative Parents
Substituents
  • C-20 quassinoid skeleton
  • Quassinoid
  • Naphthopyran
  • Naphthalene
  • Delta valerolactone
  • Fatty acid ester
  • Delta_valerolactone
  • Oxepane
  • Dicarboxylic acid or derivatives
  • Fatty acyl
  • Oxane
  • Pyran
  • Tertiary alcohol
  • Tetrahydrofuran
  • Cyclic alcohol
  • Secondary alcohol
  • Carboxylic acid ester
  • Hemiacetal
  • Lactone
  • Organoheterocyclic compound
  • Polyol
  • Carboxylic acid derivative
  • Oxacycle
  • Hydrocarbon derivative
  • Organic oxide
  • Alcohol
  • Organic oxygen compound
  • Carbonyl group
  • Organooxygen compound
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point250 - 255 °CNot Available
Boiling Point690.90 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility1800 mg/L @ 25 °C (exp)The Good Scents Company Information System
LogP-0.436 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility2.1 g/LALOGPS
logP0.4ALOGPS
logP-0.24ChemAxon
logS-2.4ALOGPS
pKa (Strongest Acidic)10.89ChemAxon
pKa (Strongest Basic)-3.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area162.98 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity119.72 m³·mol⁻¹ChemAxon
Polarizability50.73 ųChemAxon
Number of Rings5ChemAxon
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]+211.77231661259
DarkChem[M-H]-208.19731661259
DeepCCS[M-2H]-243.04430932474
DeepCCS[M+Na]+218.46930932474
AllCCS[M+H]+212.732859911
AllCCS[M+H-H2O]+211.132859911
AllCCS[M+NH4]+214.132859911
AllCCS[M+Na]+214.532859911
AllCCS[M-H]-213.532859911
AllCCS[M+Na-2H]-214.832859911
AllCCS[M+HCOO]-216.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
GlaucarubinCCC(C)(O)C(=O)OC1C2C(C)C(O)C3(O)OCC22C3C3(C)C(O)C(O)C=C(C)C3CC2OC1=O3860.0Standard polar33892256
GlaucarubinCCC(C)(O)C(=O)OC1C2C(C)C(O)C3(O)OCC22C3C3(C)C(O)C(O)C=C(C)C3CC2OC1=O3379.6Standard non polar33892256
GlaucarubinCCC(C)(O)C(=O)OC1C2C(C)C(O)C3(O)OCC22C3C3(C)C(O)C(O)C=C(C)C3CC2OC1=O3675.7Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Glaucarubin,1TMS,isomer #1CCC(C)(O[Si](C)(C)C)C(=O)OC1C(=O)OC2CC3C(C)=CC(O)C(O)C3(C)C3C4(O)OCC23C1C(C)C4O3661.7Semi standard non polar33892256
Glaucarubin,1TMS,isomer #2CCC(C)(O)C(=O)OC1C(=O)OC2CC3C(C)=CC(O)C(O)C3(C)C3C4(O)OCC23C1C(C)C4O[Si](C)(C)C3648.1Semi standard non polar33892256
Glaucarubin,1TMS,isomer #3CCC(C)(O)C(=O)OC1C(=O)OC2CC3C(C)=CC(O)C(O)C3(C)C3C4(O[Si](C)(C)C)OCC23C1C(C)C4O3661.8Semi standard non polar33892256
Glaucarubin,1TMS,isomer #4CCC(C)(O)C(=O)OC1C(=O)OC2CC3C(C)=CC(O)C(O[Si](C)(C)C)C3(C)C3C4(O)OCC23C1C(C)C4O3582.4Semi standard non polar33892256
Glaucarubin,1TMS,isomer #5CCC(C)(O)C(=O)OC1C(=O)OC2CC3C(C)=CC(O[Si](C)(C)C)C(O)C3(C)C3C4(O)OCC23C1C(C)C4O3568.7Semi standard non polar33892256
Glaucarubin,2TMS,isomer #1CCC(C)(O[Si](C)(C)C)C(=O)OC1C(=O)OC2CC3C(C)=CC(O[Si](C)(C)C)C(O)C3(C)C3C4(O)OCC23C1C(C)C4O3559.9Semi standard non polar33892256
Glaucarubin,2TMS,isomer #10CCC(C)(O)C(=O)OC1C(=O)OC2CC3C(C)=CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C3(C)C3C4(O)OCC23C1C(C)C4O3502.4Semi standard non polar33892256
Glaucarubin,2TMS,isomer #2CCC(C)(O[Si](C)(C)C)C(=O)OC1C(=O)OC2CC3C(C)=CC(O)C(O[Si](C)(C)C)C3(C)C3C4(O)OCC23C1C(C)C4O3583.5Semi standard non polar33892256
Glaucarubin,2TMS,isomer #3CCC(C)(O[Si](C)(C)C)C(=O)OC1C(=O)OC2CC3C(C)=CC(O)C(O)C3(C)C3C4(O[Si](C)(C)C)OCC23C1C(C)C4O3651.3Semi standard non polar33892256
Glaucarubin,2TMS,isomer #4CCC(C)(O[Si](C)(C)C)C(=O)OC1C(=O)OC2CC3C(C)=CC(O)C(O)C3(C)C3C4(O)OCC23C1C(C)C4O[Si](C)(C)C3643.3Semi standard non polar33892256
Glaucarubin,2TMS,isomer #5CCC(C)(O)C(=O)OC1C(=O)OC2CC3C(C)=CC(O[Si](C)(C)C)C(O)C3(C)C3C4(O)OCC23C1C(C)C4O[Si](C)(C)C3538.2Semi standard non polar33892256
Glaucarubin,2TMS,isomer #6CCC(C)(O)C(=O)OC1C(=O)OC2CC3C(C)=CC(O)C(O[Si](C)(C)C)C3(C)C3C4(O)OCC23C1C(C)C4O[Si](C)(C)C3553.8Semi standard non polar33892256
Glaucarubin,2TMS,isomer #7CCC(C)(O)C(=O)OC1C(=O)OC2CC3C(C)=CC(O)C(O)C3(C)C3C4(O[Si](C)(C)C)OCC23C1C(C)C4O[Si](C)(C)C3623.8Semi standard non polar33892256
Glaucarubin,2TMS,isomer #8CCC(C)(O)C(=O)OC1C(=O)OC2CC3C(C)=CC(O[Si](C)(C)C)C(O)C3(C)C3C4(O[Si](C)(C)C)OCC23C1C(C)C4O3557.6Semi standard non polar33892256
Glaucarubin,2TMS,isomer #9CCC(C)(O)C(=O)OC1C(=O)OC2CC3C(C)=CC(O)C(O[Si](C)(C)C)C3(C)C3C4(O[Si](C)(C)C)OCC23C1C(C)C4O3571.2Semi standard non polar33892256
Glaucarubin,3TMS,isomer #1CCC(C)(O[Si](C)(C)C)C(=O)OC1C(=O)OC2CC3C(C)=CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C3(C)C3C4(O)OCC23C1C(C)C4O3468.3Semi standard non polar33892256
Glaucarubin,3TMS,isomer #10CCC(C)(O)C(=O)OC1C(=O)OC2CC3C(C)=CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C3(C)C3C4(O[Si](C)(C)C)OCC23C1C(C)C4O3474.0Semi standard non polar33892256
Glaucarubin,3TMS,isomer #2CCC(C)(O[Si](C)(C)C)C(=O)OC1C(=O)OC2CC3C(C)=CC(O[Si](C)(C)C)C(O)C3(C)C3C4(O[Si](C)(C)C)OCC23C1C(C)C4O3524.2Semi standard non polar33892256
Glaucarubin,3TMS,isomer #3CCC(C)(O[Si](C)(C)C)C(=O)OC1C(=O)OC2CC3C(C)=CC(O[Si](C)(C)C)C(O)C3(C)C3C4(O)OCC23C1C(C)C4O[Si](C)(C)C3492.8Semi standard non polar33892256
Glaucarubin,3TMS,isomer #4CCC(C)(O[Si](C)(C)C)C(=O)OC1C(=O)OC2CC3C(C)=CC(O)C(O[Si](C)(C)C)C3(C)C3C4(O[Si](C)(C)C)OCC23C1C(C)C4O3545.5Semi standard non polar33892256
Glaucarubin,3TMS,isomer #5CCC(C)(O[Si](C)(C)C)C(=O)OC1C(=O)OC2CC3C(C)=CC(O)C(O[Si](C)(C)C)C3(C)C3C4(O)OCC23C1C(C)C4O[Si](C)(C)C3517.9Semi standard non polar33892256
Glaucarubin,3TMS,isomer #6CCC(C)(O[Si](C)(C)C)C(=O)OC1C(=O)OC2CC3C(C)=CC(O)C(O)C3(C)C3C4(O[Si](C)(C)C)OCC23C1C(C)C4O[Si](C)(C)C3579.5Semi standard non polar33892256
Glaucarubin,3TMS,isomer #7CCC(C)(O)C(=O)OC1C(=O)OC2CC3C(C)=CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C3(C)C3C4(O)OCC23C1C(C)C4O[Si](C)(C)C3447.7Semi standard non polar33892256
Glaucarubin,3TMS,isomer #8CCC(C)(O)C(=O)OC1C(=O)OC2CC3C(C)=CC(O[Si](C)(C)C)C(O)C3(C)C3C4(O[Si](C)(C)C)OCC23C1C(C)C4O[Si](C)(C)C3490.1Semi standard non polar33892256
Glaucarubin,3TMS,isomer #9CCC(C)(O)C(=O)OC1C(=O)OC2CC3C(C)=CC(O)C(O[Si](C)(C)C)C3(C)C3C4(O[Si](C)(C)C)OCC23C1C(C)C4O[Si](C)(C)C3509.7Semi standard non polar33892256
Glaucarubin,4TMS,isomer #1CCC(C)(O[Si](C)(C)C)C(=O)OC1C(=O)OC2CC3C(C)=CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C3(C)C3C4(O[Si](C)(C)C)OCC23C1C(C)C4O3453.8Semi standard non polar33892256
Glaucarubin,4TMS,isomer #2CCC(C)(O[Si](C)(C)C)C(=O)OC1C(=O)OC2CC3C(C)=CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C3(C)C3C4(O)OCC23C1C(C)C4O[Si](C)(C)C3422.0Semi standard non polar33892256
Glaucarubin,4TMS,isomer #3CCC(C)(O[Si](C)(C)C)C(=O)OC1C(=O)OC2CC3C(C)=CC(O[Si](C)(C)C)C(O)C3(C)C3C4(O[Si](C)(C)C)OCC23C1C(C)C4O[Si](C)(C)C3458.1Semi standard non polar33892256
Glaucarubin,4TMS,isomer #4CCC(C)(O[Si](C)(C)C)C(=O)OC1C(=O)OC2CC3C(C)=CC(O)C(O[Si](C)(C)C)C3(C)C3C4(O[Si](C)(C)C)OCC23C1C(C)C4O[Si](C)(C)C3479.6Semi standard non polar33892256
Glaucarubin,4TMS,isomer #5CCC(C)(O)C(=O)OC1C(=O)OC2CC3C(C)=CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C3(C)C3C4(O[Si](C)(C)C)OCC23C1C(C)C4O[Si](C)(C)C3425.3Semi standard non polar33892256
Glaucarubin,5TMS,isomer #1CCC(C)(O[Si](C)(C)C)C(=O)OC1C(=O)OC2CC3C(C)=CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C3(C)C3C4(O[Si](C)(C)C)OCC23C1C(C)C4O[Si](C)(C)C3413.3Semi standard non polar33892256
Glaucarubin,1TBDMS,isomer #1CCC(C)(O[Si](C)(C)C(C)(C)C)C(=O)OC1C(=O)OC2CC3C(C)=CC(O)C(O)C3(C)C3C4(O)OCC23C1C(C)C4O3915.0Semi standard non polar33892256
Glaucarubin,1TBDMS,isomer #2CCC(C)(O)C(=O)OC1C(=O)OC2CC3C(C)=CC(O)C(O)C3(C)C3C4(O)OCC23C1C(C)C4O[Si](C)(C)C(C)(C)C3885.6Semi standard non polar33892256
Glaucarubin,1TBDMS,isomer #3CCC(C)(O)C(=O)OC1C(=O)OC2CC3C(C)=CC(O)C(O)C3(C)C3C4(O[Si](C)(C)C(C)(C)C)OCC23C1C(C)C4O3917.9Semi standard non polar33892256
Glaucarubin,1TBDMS,isomer #4CCC(C)(O)C(=O)OC1C(=O)OC2CC3C(C)=CC(O)C(O[Si](C)(C)C(C)(C)C)C3(C)C3C4(O)OCC23C1C(C)C4O3814.1Semi standard non polar33892256
Glaucarubin,1TBDMS,isomer #5CCC(C)(O)C(=O)OC1C(=O)OC2CC3C(C)=CC(O[Si](C)(C)C(C)(C)C)C(O)C3(C)C3C4(O)OCC23C1C(C)C4O3796.3Semi standard non polar33892256
Glaucarubin,2TBDMS,isomer #1CCC(C)(O[Si](C)(C)C(C)(C)C)C(=O)OC1C(=O)OC2CC3C(C)=CC(O[Si](C)(C)C(C)(C)C)C(O)C3(C)C3C4(O)OCC23C1C(C)C4O4020.2Semi standard non polar33892256
Glaucarubin,2TBDMS,isomer #10CCC(C)(O)C(=O)OC1C(=O)OC2CC3C(C)=CC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3(C)C3C4(O)OCC23C1C(C)C4O3957.7Semi standard non polar33892256
Glaucarubin,2TBDMS,isomer #2CCC(C)(O[Si](C)(C)C(C)(C)C)C(=O)OC1C(=O)OC2CC3C(C)=CC(O)C(O[Si](C)(C)C(C)(C)C)C3(C)C3C4(O)OCC23C1C(C)C4O4054.9Semi standard non polar33892256
Glaucarubin,2TBDMS,isomer #3CCC(C)(O[Si](C)(C)C(C)(C)C)C(=O)OC1C(=O)OC2CC3C(C)=CC(O)C(O)C3(C)C3C4(O[Si](C)(C)C(C)(C)C)OCC23C1C(C)C4O4132.1Semi standard non polar33892256
Glaucarubin,2TBDMS,isomer #4CCC(C)(O[Si](C)(C)C(C)(C)C)C(=O)OC1C(=O)OC2CC3C(C)=CC(O)C(O)C3(C)C3C4(O)OCC23C1C(C)C4O[Si](C)(C)C(C)(C)C4124.3Semi standard non polar33892256
Glaucarubin,2TBDMS,isomer #5CCC(C)(O)C(=O)OC1C(=O)OC2CC3C(C)=CC(O[Si](C)(C)C(C)(C)C)C(O)C3(C)C3C4(O)OCC23C1C(C)C4O[Si](C)(C)C(C)(C)C3985.4Semi standard non polar33892256
Glaucarubin,2TBDMS,isomer #6CCC(C)(O)C(=O)OC1C(=O)OC2CC3C(C)=CC(O)C(O[Si](C)(C)C(C)(C)C)C3(C)C3C4(O)OCC23C1C(C)C4O[Si](C)(C)C(C)(C)C4020.4Semi standard non polar33892256
Glaucarubin,2TBDMS,isomer #7CCC(C)(O)C(=O)OC1C(=O)OC2CC3C(C)=CC(O)C(O)C3(C)C3C4(O[Si](C)(C)C(C)(C)C)OCC23C1C(C)C4O[Si](C)(C)C(C)(C)C4098.3Semi standard non polar33892256
Glaucarubin,2TBDMS,isomer #8CCC(C)(O)C(=O)OC1C(=O)OC2CC3C(C)=CC(O[Si](C)(C)C(C)(C)C)C(O)C3(C)C3C4(O[Si](C)(C)C(C)(C)C)OCC23C1C(C)C4O4010.6Semi standard non polar33892256
Glaucarubin,2TBDMS,isomer #9CCC(C)(O)C(=O)OC1C(=O)OC2CC3C(C)=CC(O)C(O[Si](C)(C)C(C)(C)C)C3(C)C3C4(O[Si](C)(C)C(C)(C)C)OCC23C1C(C)C4O4041.0Semi standard non polar33892256
Glaucarubin,3TBDMS,isomer #1CCC(C)(O[Si](C)(C)C(C)(C)C)C(=O)OC1C(=O)OC2CC3C(C)=CC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3(C)C3C4(O)OCC23C1C(C)C4O4164.3Semi standard non polar33892256
Glaucarubin,3TBDMS,isomer #10CCC(C)(O)C(=O)OC1C(=O)OC2CC3C(C)=CC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3(C)C3C4(O[Si](C)(C)C(C)(C)C)OCC23C1C(C)C4O4153.5Semi standard non polar33892256
Glaucarubin,3TBDMS,isomer #2CCC(C)(O[Si](C)(C)C(C)(C)C)C(=O)OC1C(=O)OC2CC3C(C)=CC(O[Si](C)(C)C(C)(C)C)C(O)C3(C)C3C4(O[Si](C)(C)C(C)(C)C)OCC23C1C(C)C4O4211.5Semi standard non polar33892256
Glaucarubin,3TBDMS,isomer #3CCC(C)(O[Si](C)(C)C(C)(C)C)C(=O)OC1C(=O)OC2CC3C(C)=CC(O[Si](C)(C)C(C)(C)C)C(O)C3(C)C3C4(O)OCC23C1C(C)C4O[Si](C)(C)C(C)(C)C4181.7Semi standard non polar33892256
Glaucarubin,3TBDMS,isomer #4CCC(C)(O[Si](C)(C)C(C)(C)C)C(=O)OC1C(=O)OC2CC3C(C)=CC(O)C(O[Si](C)(C)C(C)(C)C)C3(C)C3C4(O[Si](C)(C)C(C)(C)C)OCC23C1C(C)C4O4249.6Semi standard non polar33892256
Glaucarubin,3TBDMS,isomer #5CCC(C)(O[Si](C)(C)C(C)(C)C)C(=O)OC1C(=O)OC2CC3C(C)=CC(O)C(O[Si](C)(C)C(C)(C)C)C3(C)C3C4(O)OCC23C1C(C)C4O[Si](C)(C)C(C)(C)C4230.2Semi standard non polar33892256
Glaucarubin,3TBDMS,isomer #6CCC(C)(O[Si](C)(C)C(C)(C)C)C(=O)OC1C(=O)OC2CC3C(C)=CC(O)C(O)C3(C)C3C4(O[Si](C)(C)C(C)(C)C)OCC23C1C(C)C4O[Si](C)(C)C(C)(C)C4298.6Semi standard non polar33892256
Glaucarubin,3TBDMS,isomer #7CCC(C)(O)C(=O)OC1C(=O)OC2CC3C(C)=CC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3(C)C3C4(O)OCC23C1C(C)C4O[Si](C)(C)C(C)(C)C4118.7Semi standard non polar33892256
Glaucarubin,3TBDMS,isomer #8CCC(C)(O)C(=O)OC1C(=O)OC2CC3C(C)=CC(O[Si](C)(C)C(C)(C)C)C(O)C3(C)C3C4(O[Si](C)(C)C(C)(C)C)OCC23C1C(C)C4O[Si](C)(C)C(C)(C)C4163.4Semi standard non polar33892256
Glaucarubin,3TBDMS,isomer #9CCC(C)(O)C(=O)OC1C(=O)OC2CC3C(C)=CC(O)C(O[Si](C)(C)C(C)(C)C)C3(C)C3C4(O[Si](C)(C)C(C)(C)C)OCC23C1C(C)C4O[Si](C)(C)C(C)(C)C4210.2Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Glaucarubin GC-MS (Non-derivatized) - 70eV, Positivesplash10-01di-6001900000-e1ce9105bdde68503ee12017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Glaucarubin GC-MS (2 TMS) - 70eV, Positivesplash10-00ba-4520129000-40ed048370ebf98a64c32017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Glaucarubin GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Glaucarubin GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Glaucarubin GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Glaucarubin GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Glaucarubin GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Glaucarubin GC-MS (TMS_1_4) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Glaucarubin GC-MS (TMS_1_5) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Glaucarubin GC-MS (TMS_2_2) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Glaucarubin GC-MS (TMS_2_3) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Glaucarubin GC-MS (TMS_2_4) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Glaucarubin GC-MS (TMS_2_5) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Glaucarubin GC-MS (TMS_2_6) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Glaucarubin GC-MS (TMS_2_7) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Glaucarubin GC-MS (TMS_2_8) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Glaucarubin GC-MS (TMS_2_9) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Glaucarubin GC-MS (TMS_2_10) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Glaucarubin GC-MS (TMS_3_1) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Glaucarubin GC-MS (TMS_3_2) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Glaucarubin GC-MS (TMS_3_3) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Glaucarubin GC-MS (TMS_3_4) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Glaucarubin GC-MS (TMS_3_5) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Glaucarubin GC-MS (TMS_3_6) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Glaucarubin GC-MS (TMS_3_7) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glaucarubin 10V, Positive-QTOFsplash10-004j-1104900000-7bb6188c59c74e7d63c32016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glaucarubin 20V, Positive-QTOFsplash10-0umi-5109400000-decc9a710ceb50a6c12c2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glaucarubin 40V, Positive-QTOFsplash10-00fr-6209000000-9a4e5b75b9a759c4c42d2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glaucarubin 10V, Negative-QTOFsplash10-0f6t-1002900000-a716f8c5bf8de2ae5bad2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glaucarubin 20V, Negative-QTOFsplash10-0101-9308800000-cada2918a5e89f56ba062016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glaucarubin 40V, Negative-QTOFsplash10-00di-8109000000-017a1d307b0873e107bf2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glaucarubin 10V, Positive-QTOFsplash10-0002-0000900000-f3195f31d3cb6feb3ab32021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glaucarubin 20V, Positive-QTOFsplash10-01t9-2009300000-8fcfd135168b4930c15d2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glaucarubin 40V, Positive-QTOFsplash10-0a6r-1109000000-00c65803bcdfcef153b42021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glaucarubin 10V, Negative-QTOFsplash10-0002-1100900000-d51f5d15c51b1d4af9102021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glaucarubin 20V, Negative-QTOFsplash10-00mk-5509100000-ac5ed73af3ca8593505b2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glaucarubin 40V, Negative-QTOFsplash10-004j-4009000000-bb012fc0dcf5c95a0d342021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
  • 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 IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB014332
KNApSAcK IDC00003710
Chemspider ID2568746
KEGG Compound IDC08760
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound3321199
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1415551
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.