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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 21:42:49 UTC
Update Date2022-03-07 02:54:57 UTC
HMDB IDHMDB0036557
Secondary Accession Numbers
  • HMDB36557
Metabolite Identification
Common NameMS 3
DescriptionMS 3 belongs to the class of organic compounds known as depsides and depsidones. These are polycyclic compounds that is either a polyphenolic compound composed of two or more monocyclic aromatic units linked by an ester bond (depside), or a compound containing the depsidone structure (depsidone). MS 3 has been detected, but not quantified in, a few different foods, such as common mushrooms (Agaricus bisporus), mushrooms, and oyster mushrooms (Pleurotus ostreatus). This could make MS 3 a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on MS 3.
Structure
Data?1563862888
Synonyms
ValueSource
2,4-Dihydroxy-6-methylbenzoic acid 3-hydroxy-4,5-bis(hydroxymethyl)-2-(3-methyl-2-butenyl)phenyl ester, 9ciHMDB
3-Hydroxy-4,5-bis(hydroxymethyl)-2-prenylphenyl 2,4-dihydroxy-6-methylbenzoateHMDB
4'-(9-acridinylamino)-3'-MethoxymethanesulfonanilideHMDB
AmsacrineHMDB
glyo-IHMDB
Glyoxalase IHMDB, MeSH
Lactoylglutathione lyaseHMDB, MeSH
MamsaHMDB
MS-3 (GLYOXALASE inhibitor)HMDB
3-Hydroxy-4,5-bis(hydroxymethyl)-2-(3-methylbut-2-en-1-yl)phenyl 2,4-dihydroxy-6-methylbenzoic acidGenerator
Lyase, lactoyl glutathioneMeSH
MethylglyoxalaseMeSH
Glutathione lyase, lactoylMeSH
Lactoyl glutathione lyaseMeSH
Lyase, lactoylglutathioneMeSH
Chemical FormulaC21H24O7
Average Molecular Weight388.4111
Monoisotopic Molecular Weight388.152203122
IUPAC Name3-hydroxy-4,5-bis(hydroxymethyl)-2-(3-methylbut-2-en-1-yl)phenyl 2,4-dihydroxy-6-methylbenzoate
Traditional Name3-hydroxy-4,5-bis(hydroxymethyl)-2-(3-methylbut-2-en-1-yl)phenyl 2,4-dihydroxy-6-methylbenzoate
CAS Registry Number58265-74-0
SMILES
CC(C)=CCC1=C(OC(=O)C2=C(O)C=C(O)C=C2C)C=C(CO)C(CO)=C1O
InChI Identifier
InChI=1S/C21H24O7/c1-11(2)4-5-15-18(7-13(9-22)16(10-23)20(15)26)28-21(27)19-12(3)6-14(24)8-17(19)25/h4,6-8,22-26H,5,9-10H2,1-3H3
InChI KeyWTZUCTQSBSDSRG-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as depsides and depsidones. These are polycyclic compounds that is either a polyphenolic compound composed of two or more monocyclic aromatic units linked by an ester bond (depside), or a compound containing the depsidone structure (depsidone).
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassDepsides and depsidones
Sub ClassNot Available
Direct ParentDepsides and depsidones
Alternative Parents
Substituents
  • Depside backbone
  • P-hydroxybenzoic acid ester
  • O-hydroxybenzoic acid ester
  • Dihydroxybenzoic acid
  • Phenol ester
  • Salicylic acid or derivatives
  • Benzoate ester
  • Benzoic acid or derivatives
  • Phenoxy compound
  • Resorcinol
  • Benzyl alcohol
  • M-cresol
  • Benzoyl
  • Toluene
  • 1-hydroxy-4-unsubstituted benzenoid
  • Phenol
  • 1-hydroxy-2-unsubstituted benzenoid
  • Benzenoid
  • Monocyclic benzene moiety
  • Vinylogous acid
  • Carboxylic acid ester
  • Carboxylic acid derivative
  • Monocarboxylic acid or derivatives
  • Organooxygen compound
  • Primary alcohol
  • Aromatic alcohol
  • Alcohol
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
Role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point92 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility2.74 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.019 g/LALOGPS
logP2.2ALOGPS
logP4.08ChemAxon
logS-4.3ALOGPS
pKa (Strongest Acidic)8.51ChemAxon
pKa (Strongest Basic)-2.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area127.45 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity106.72 m³·mol⁻¹ChemAxon
Polarizability41.23 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]+191.97831661259
DarkChem[M-H]-189.92731661259
DeepCCS[M+H]+188.1130932474
DeepCCS[M-H]-185.75230932474
DeepCCS[M-2H]-219.68830932474
DeepCCS[M+Na]+194.91530932474
AllCCS[M+H]+191.732859911
AllCCS[M+H-H2O]+189.032859911
AllCCS[M+NH4]+194.232859911
AllCCS[M+Na]+195.032859911
AllCCS[M-H]-194.732859911
AllCCS[M+Na-2H]-194.932859911
AllCCS[M+HCOO]-195.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
MS 3CC(C)=CCC1=C(OC(=O)C2=C(O)C=C(O)C=C2C)C=C(CO)C(CO)=C1O4564.2Standard polar33892256
MS 3CC(C)=CCC1=C(OC(=O)C2=C(O)C=C(O)C=C2C)C=C(CO)C(CO)=C1O3085.7Standard non polar33892256
MS 3CC(C)=CCC1=C(OC(=O)C2=C(O)C=C(O)C=C2C)C=C(CO)C(CO)=C1O3521.2Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
MS 3,1TMS,isomer #1CC(C)=CCC1=C(OC(=O)C2=C(C)C=C(O)C=C2O[Si](C)(C)C)C=C(CO)C(CO)=C1O3297.7Semi standard non polar33892256
MS 3,1TMS,isomer #2CC(C)=CCC1=C(OC(=O)C2=C(C)C=C(O[Si](C)(C)C)C=C2O)C=C(CO)C(CO)=C1O3282.0Semi standard non polar33892256
MS 3,1TMS,isomer #3CC(C)=CCC1=C(OC(=O)C2=C(C)C=C(O)C=C2O)C=C(CO[Si](C)(C)C)C(CO)=C1O3257.9Semi standard non polar33892256
MS 3,1TMS,isomer #4CC(C)=CCC1=C(OC(=O)C2=C(C)C=C(O)C=C2O)C=C(CO)C(CO[Si](C)(C)C)=C1O3268.9Semi standard non polar33892256
MS 3,1TMS,isomer #5CC(C)=CCC1=C(OC(=O)C2=C(C)C=C(O)C=C2O)C=C(CO)C(CO)=C1O[Si](C)(C)C3208.8Semi standard non polar33892256
MS 3,2TMS,isomer #1CC(C)=CCC1=C(OC(=O)C2=C(C)C=C(O[Si](C)(C)C)C=C2O[Si](C)(C)C)C=C(CO)C(CO)=C1O3226.0Semi standard non polar33892256
MS 3,2TMS,isomer #10CC(C)=CCC1=C(OC(=O)C2=C(C)C=C(O)C=C2O)C=C(CO)C(CO[Si](C)(C)C)=C1O[Si](C)(C)C3159.5Semi standard non polar33892256
MS 3,2TMS,isomer #2CC(C)=CCC1=C(OC(=O)C2=C(C)C=C(O)C=C2O[Si](C)(C)C)C=C(CO[Si](C)(C)C)C(CO)=C1O3195.9Semi standard non polar33892256
MS 3,2TMS,isomer #3CC(C)=CCC1=C(OC(=O)C2=C(C)C=C(O)C=C2O[Si](C)(C)C)C=C(CO)C(CO[Si](C)(C)C)=C1O3207.0Semi standard non polar33892256
MS 3,2TMS,isomer #4CC(C)=CCC1=C(OC(=O)C2=C(C)C=C(O)C=C2O[Si](C)(C)C)C=C(CO)C(CO)=C1O[Si](C)(C)C3184.1Semi standard non polar33892256
MS 3,2TMS,isomer #5CC(C)=CCC1=C(OC(=O)C2=C(C)C=C(O[Si](C)(C)C)C=C2O)C=C(CO[Si](C)(C)C)C(CO)=C1O3177.1Semi standard non polar33892256
MS 3,2TMS,isomer #6CC(C)=CCC1=C(OC(=O)C2=C(C)C=C(O[Si](C)(C)C)C=C2O)C=C(CO)C(CO[Si](C)(C)C)=C1O3192.0Semi standard non polar33892256
MS 3,2TMS,isomer #7CC(C)=CCC1=C(OC(=O)C2=C(C)C=C(O[Si](C)(C)C)C=C2O)C=C(CO)C(CO)=C1O[Si](C)(C)C3157.5Semi standard non polar33892256
MS 3,2TMS,isomer #8CC(C)=CCC1=C(OC(=O)C2=C(C)C=C(O)C=C2O)C=C(CO[Si](C)(C)C)C(CO[Si](C)(C)C)=C1O3168.9Semi standard non polar33892256
MS 3,2TMS,isomer #9CC(C)=CCC1=C(OC(=O)C2=C(C)C=C(O)C=C2O)C=C(CO[Si](C)(C)C)C(CO)=C1O[Si](C)(C)C3132.5Semi standard non polar33892256
MS 3,3TMS,isomer #1CC(C)=CCC1=C(OC(=O)C2=C(C)C=C(O[Si](C)(C)C)C=C2O[Si](C)(C)C)C=C(CO[Si](C)(C)C)C(CO)=C1O3143.6Semi standard non polar33892256
MS 3,3TMS,isomer #10CC(C)=CCC1=C(OC(=O)C2=C(C)C=C(O)C=C2O)C=C(CO[Si](C)(C)C)C(CO[Si](C)(C)C)=C1O[Si](C)(C)C3101.1Semi standard non polar33892256
MS 3,3TMS,isomer #2CC(C)=CCC1=C(OC(=O)C2=C(C)C=C(O[Si](C)(C)C)C=C2O[Si](C)(C)C)C=C(CO)C(CO[Si](C)(C)C)=C1O3150.0Semi standard non polar33892256
MS 3,3TMS,isomer #3CC(C)=CCC1=C(OC(=O)C2=C(C)C=C(O[Si](C)(C)C)C=C2O[Si](C)(C)C)C=C(CO)C(CO)=C1O[Si](C)(C)C3137.6Semi standard non polar33892256
MS 3,3TMS,isomer #4CC(C)=CCC1=C(OC(=O)C2=C(C)C=C(O)C=C2O[Si](C)(C)C)C=C(CO[Si](C)(C)C)C(CO[Si](C)(C)C)=C1O3127.0Semi standard non polar33892256
MS 3,3TMS,isomer #5CC(C)=CCC1=C(OC(=O)C2=C(C)C=C(O)C=C2O[Si](C)(C)C)C=C(CO[Si](C)(C)C)C(CO)=C1O[Si](C)(C)C3120.9Semi standard non polar33892256
MS 3,3TMS,isomer #6CC(C)=CCC1=C(OC(=O)C2=C(C)C=C(O)C=C2O[Si](C)(C)C)C=C(CO)C(CO[Si](C)(C)C)=C1O[Si](C)(C)C3124.2Semi standard non polar33892256
MS 3,3TMS,isomer #7CC(C)=CCC1=C(OC(=O)C2=C(C)C=C(O[Si](C)(C)C)C=C2O)C=C(CO[Si](C)(C)C)C(CO[Si](C)(C)C)=C1O3129.9Semi standard non polar33892256
MS 3,3TMS,isomer #8CC(C)=CCC1=C(OC(=O)C2=C(C)C=C(O[Si](C)(C)C)C=C2O)C=C(CO[Si](C)(C)C)C(CO)=C1O[Si](C)(C)C3096.2Semi standard non polar33892256
MS 3,3TMS,isomer #9CC(C)=CCC1=C(OC(=O)C2=C(C)C=C(O[Si](C)(C)C)C=C2O)C=C(CO)C(CO[Si](C)(C)C)=C1O[Si](C)(C)C3116.2Semi standard non polar33892256
MS 3,4TMS,isomer #1CC(C)=CCC1=C(OC(=O)C2=C(C)C=C(O[Si](C)(C)C)C=C2O[Si](C)(C)C)C=C(CO[Si](C)(C)C)C(CO[Si](C)(C)C)=C1O3121.1Semi standard non polar33892256
MS 3,4TMS,isomer #2CC(C)=CCC1=C(OC(=O)C2=C(C)C=C(O[Si](C)(C)C)C=C2O[Si](C)(C)C)C=C(CO[Si](C)(C)C)C(CO)=C1O[Si](C)(C)C3121.1Semi standard non polar33892256
MS 3,4TMS,isomer #3CC(C)=CCC1=C(OC(=O)C2=C(C)C=C(O[Si](C)(C)C)C=C2O[Si](C)(C)C)C=C(CO)C(CO[Si](C)(C)C)=C1O[Si](C)(C)C3122.9Semi standard non polar33892256
MS 3,4TMS,isomer #4CC(C)=CCC1=C(OC(=O)C2=C(C)C=C(O)C=C2O[Si](C)(C)C)C=C(CO[Si](C)(C)C)C(CO[Si](C)(C)C)=C1O[Si](C)(C)C3119.7Semi standard non polar33892256
MS 3,4TMS,isomer #5CC(C)=CCC1=C(OC(=O)C2=C(C)C=C(O[Si](C)(C)C)C=C2O)C=C(CO[Si](C)(C)C)C(CO[Si](C)(C)C)=C1O[Si](C)(C)C3115.3Semi standard non polar33892256
MS 3,5TMS,isomer #1CC(C)=CCC1=C(OC(=O)C2=C(C)C=C(O[Si](C)(C)C)C=C2O[Si](C)(C)C)C=C(CO[Si](C)(C)C)C(CO[Si](C)(C)C)=C1O[Si](C)(C)C3166.9Semi standard non polar33892256
MS 3,1TBDMS,isomer #1CC(C)=CCC1=C(OC(=O)C2=C(C)C=C(O)C=C2O[Si](C)(C)C(C)(C)C)C=C(CO)C(CO)=C1O3521.3Semi standard non polar33892256
MS 3,1TBDMS,isomer #2CC(C)=CCC1=C(OC(=O)C2=C(C)C=C(O[Si](C)(C)C(C)(C)C)C=C2O)C=C(CO)C(CO)=C1O3505.1Semi standard non polar33892256
MS 3,1TBDMS,isomer #3CC(C)=CCC1=C(OC(=O)C2=C(C)C=C(O)C=C2O)C=C(CO[Si](C)(C)C(C)(C)C)C(CO)=C1O3501.3Semi standard non polar33892256
MS 3,1TBDMS,isomer #4CC(C)=CCC1=C(OC(=O)C2=C(C)C=C(O)C=C2O)C=C(CO)C(CO[Si](C)(C)C(C)(C)C)=C1O3512.7Semi standard non polar33892256
MS 3,1TBDMS,isomer #5CC(C)=CCC1=C(OC(=O)C2=C(C)C=C(O)C=C2O)C=C(CO)C(CO)=C1O[Si](C)(C)C(C)(C)C3467.4Semi standard non polar33892256
MS 3,2TBDMS,isomer #1CC(C)=CCC1=C(OC(=O)C2=C(C)C=C(O[Si](C)(C)C(C)(C)C)C=C2O[Si](C)(C)C(C)(C)C)C=C(CO)C(CO)=C1O3720.6Semi standard non polar33892256
MS 3,2TBDMS,isomer #10CC(C)=CCC1=C(OC(=O)C2=C(C)C=C(O)C=C2O)C=C(CO)C(CO[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C3637.9Semi standard non polar33892256
MS 3,2TBDMS,isomer #2CC(C)=CCC1=C(OC(=O)C2=C(C)C=C(O)C=C2O[Si](C)(C)C(C)(C)C)C=C(CO[Si](C)(C)C(C)(C)C)C(CO)=C1O3690.2Semi standard non polar33892256
MS 3,2TBDMS,isomer #3CC(C)=CCC1=C(OC(=O)C2=C(C)C=C(O)C=C2O[Si](C)(C)C(C)(C)C)C=C(CO)C(CO[Si](C)(C)C(C)(C)C)=C1O3705.7Semi standard non polar33892256
MS 3,2TBDMS,isomer #4CC(C)=CCC1=C(OC(=O)C2=C(C)C=C(O)C=C2O[Si](C)(C)C(C)(C)C)C=C(CO)C(CO)=C1O[Si](C)(C)C(C)(C)C3629.5Semi standard non polar33892256
MS 3,2TBDMS,isomer #5CC(C)=CCC1=C(OC(=O)C2=C(C)C=C(O[Si](C)(C)C(C)(C)C)C=C2O)C=C(CO[Si](C)(C)C(C)(C)C)C(CO)=C1O3688.4Semi standard non polar33892256
MS 3,2TBDMS,isomer #6CC(C)=CCC1=C(OC(=O)C2=C(C)C=C(O[Si](C)(C)C(C)(C)C)C=C2O)C=C(CO)C(CO[Si](C)(C)C(C)(C)C)=C1O3697.2Semi standard non polar33892256
MS 3,2TBDMS,isomer #7CC(C)=CCC1=C(OC(=O)C2=C(C)C=C(O[Si](C)(C)C(C)(C)C)C=C2O)C=C(CO)C(CO)=C1O[Si](C)(C)C(C)(C)C3621.2Semi standard non polar33892256
MS 3,2TBDMS,isomer #8CC(C)=CCC1=C(OC(=O)C2=C(C)C=C(O)C=C2O)C=C(CO[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)=C1O3669.6Semi standard non polar33892256
MS 3,2TBDMS,isomer #9CC(C)=CCC1=C(OC(=O)C2=C(C)C=C(O)C=C2O)C=C(CO[Si](C)(C)C(C)(C)C)C(CO)=C1O[Si](C)(C)C(C)(C)C3598.2Semi standard non polar33892256
MS 3,3TBDMS,isomer #1CC(C)=CCC1=C(OC(=O)C2=C(C)C=C(O[Si](C)(C)C(C)(C)C)C=C2O[Si](C)(C)C(C)(C)C)C=C(CO[Si](C)(C)C(C)(C)C)C(CO)=C1O3862.5Semi standard non polar33892256
MS 3,3TBDMS,isomer #10CC(C)=CCC1=C(OC(=O)C2=C(C)C=C(O)C=C2O)C=C(CO[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C3764.7Semi standard non polar33892256
MS 3,3TBDMS,isomer #2CC(C)=CCC1=C(OC(=O)C2=C(C)C=C(O[Si](C)(C)C(C)(C)C)C=C2O[Si](C)(C)C(C)(C)C)C=C(CO)C(CO[Si](C)(C)C(C)(C)C)=C1O3871.1Semi standard non polar33892256
MS 3,3TBDMS,isomer #3CC(C)=CCC1=C(OC(=O)C2=C(C)C=C(O[Si](C)(C)C(C)(C)C)C=C2O[Si](C)(C)C(C)(C)C)C=C(CO)C(CO)=C1O[Si](C)(C)C(C)(C)C3768.0Semi standard non polar33892256
MS 3,3TBDMS,isomer #4CC(C)=CCC1=C(OC(=O)C2=C(C)C=C(O)C=C2O[Si](C)(C)C(C)(C)C)C=C(CO[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)=C1O3856.7Semi standard non polar33892256
MS 3,3TBDMS,isomer #5CC(C)=CCC1=C(OC(=O)C2=C(C)C=C(O)C=C2O[Si](C)(C)C(C)(C)C)C=C(CO[Si](C)(C)C(C)(C)C)C(CO)=C1O[Si](C)(C)C(C)(C)C3732.9Semi standard non polar33892256
MS 3,3TBDMS,isomer #6CC(C)=CCC1=C(OC(=O)C2=C(C)C=C(O)C=C2O[Si](C)(C)C(C)(C)C)C=C(CO)C(CO[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C3771.9Semi standard non polar33892256
MS 3,3TBDMS,isomer #7CC(C)=CCC1=C(OC(=O)C2=C(C)C=C(O[Si](C)(C)C(C)(C)C)C=C2O)C=C(CO[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)=C1O3870.0Semi standard non polar33892256
MS 3,3TBDMS,isomer #8CC(C)=CCC1=C(OC(=O)C2=C(C)C=C(O[Si](C)(C)C(C)(C)C)C=C2O)C=C(CO[Si](C)(C)C(C)(C)C)C(CO)=C1O[Si](C)(C)C(C)(C)C3752.7Semi standard non polar33892256
MS 3,3TBDMS,isomer #9CC(C)=CCC1=C(OC(=O)C2=C(C)C=C(O[Si](C)(C)C(C)(C)C)C=C2O)C=C(CO)C(CO[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C3780.7Semi standard non polar33892256
MS 3,4TBDMS,isomer #1CC(C)=CCC1=C(OC(=O)C2=C(C)C=C(O[Si](C)(C)C(C)(C)C)C=C2O[Si](C)(C)C(C)(C)C)C=C(CO[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)=C1O4054.3Semi standard non polar33892256
MS 3,4TBDMS,isomer #2CC(C)=CCC1=C(OC(=O)C2=C(C)C=C(O[Si](C)(C)C(C)(C)C)C=C2O[Si](C)(C)C(C)(C)C)C=C(CO[Si](C)(C)C(C)(C)C)C(CO)=C1O[Si](C)(C)C(C)(C)C3925.2Semi standard non polar33892256
MS 3,4TBDMS,isomer #3CC(C)=CCC1=C(OC(=O)C2=C(C)C=C(O[Si](C)(C)C(C)(C)C)C=C2O[Si](C)(C)C(C)(C)C)C=C(CO)C(CO[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C3965.9Semi standard non polar33892256
MS 3,4TBDMS,isomer #4CC(C)=CCC1=C(OC(=O)C2=C(C)C=C(O)C=C2O[Si](C)(C)C(C)(C)C)C=C(CO[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C3944.5Semi standard non polar33892256
MS 3,4TBDMS,isomer #5CC(C)=CCC1=C(OC(=O)C2=C(C)C=C(O[Si](C)(C)C(C)(C)C)C=C2O)C=C(CO[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C3957.7Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - MS 3 GC-MS (Non-derivatized) - 70eV, Positivesplash10-0udi-1913000000-7dbb522743f945b534012017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - MS 3 GC-MS (4 TMS) - 70eV, Positivesplash10-03di-2120019000-b958031070c63f4568122017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - MS 3 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 - MS 3 10V, Positive-QTOFsplash10-0fk9-0119000000-2cab3e19bfd6403a47532016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - MS 3 20V, Positive-QTOFsplash10-0uk9-1439000000-a792d62d46e40adb97b52016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - MS 3 40V, Positive-QTOFsplash10-0udi-3922000000-8d81ad326fa48a94c79e2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - MS 3 10V, Negative-QTOFsplash10-000i-0119000000-6ca22e61e4c8865ed3302016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - MS 3 20V, Negative-QTOFsplash10-05tr-0519000000-74ec77f4076a0ca043442016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - MS 3 40V, Negative-QTOFsplash10-05fr-2931000000-36a6aedcad4470ca69fc2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - MS 3 10V, Positive-QTOFsplash10-0uxr-0209000000-65ba37764b27ad7f51f42021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - MS 3 20V, Positive-QTOFsplash10-0ue9-4917000000-2fba9547f261e8ac2d3a2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - MS 3 40V, Positive-QTOFsplash10-1159-3946000000-57bfbbc0bd1db9a0ff5c2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - MS 3 10V, Negative-QTOFsplash10-000i-0109000000-bce386c7ab3596f6fa092021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - MS 3 20V, Negative-QTOFsplash10-00di-0904000000-fe1492812764c9350f9c2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - MS 3 40V, Negative-QTOFsplash10-00di-1923000000-a83f6a1375568ad43a542021-09-25Wishart 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 IDFDB015460
KNApSAcK IDC00057454
Chemspider ID90762
KEGG Compound IDC01553
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkMS3
METLIN IDNot Available
PubChem Compound100450
PDB IDNot Available
ChEBI ID49496
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1053001
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.. .