trehalose-cis-keto-mono-mycolate (CHEM042433)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-27 02:02:44 UTC
Update Date2016-11-09 01:22:40 UTC
Accession NumberCHEM042433
Identification
Common Nametrehalose-cis-keto-mono-mycolate
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(3,4,5-Trihydroxy-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)methyl 2-{1-hydroxy-20-[2-(18-methyl-17-oxohexatriacontyl)cyclopropyl]icosyl}hexacosanoic acidGenerator
Trehalose-cis-keto-mono-mycolic acidGenerator
Chemical FormulaC98H188O14
Average Molecular Mass1590.568 g/mol
Monoisotopic Mass1589.400 g/mol
CAS Registry NumberNot Available
IUPAC Name(3,4,5-trihydroxy-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)methyl 2-{1-hydroxy-20-[2-(18-methyl-17-oxohexatriacontyl)cyclopropyl]icosyl}hexacosanoate
Traditional Name(3,4,5-trihydroxy-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)methyl 2-{1-hydroxy-20-[2-(18-methyl-17-oxohexatriacontyl)cyclopropyl]icosyl}hexacosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCC(C(O)CCCCCCCCCCCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCC(=O)C(C)CCCCCCCCCCCCCCCCCC)C(=O)OCC1OC(OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O
InChI IdentifierInChI=1S/C98H188O14/c1-4-6-8-10-12-14-16-18-20-22-23-24-25-26-29-33-40-46-52-58-64-70-76-85(96(108)109-81-89-91(103)93(105)95(107)98(111-89)112-97-94(106)92(104)90(102)88(80-99)110-97)87(101)78-72-66-60-54-48-42-34-30-27-28-32-38-44-50-56-62-68-74-83-79-84(83)75-69-63-57-51-45-39-35-36-41-47-53-59-65-71-77-86(100)82(3)73-67-61-55-49-43-37-31-21-19-17-15-13-11-9-7-5-2/h82-85,87-95,97-99,101-107H,4-81H2,1-3H3
InChI KeyWPVQFTORCFMMCP-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as saccharolipids. Saccharolipids are compounds in which fatty acids are linked directly to a sugar backbone, forming structures that are compatible with membrane bilayers. In the saccharolipids, a sugar substitutes for the glycerol backbone that is present in glycerolipids and glycerophospholipids. The most familiar saccharolipids contain an acylated glucosamine. In contrast to others glycolipids, the fatty acid is not glycosidically linked to the sugar moiety.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassSaccharolipids
Sub ClassNot Available
Direct ParentSaccharolipids
Alternative Parents
Substituents
  • Saccharolipid
  • Fatty acyl glycoside
  • Fatty acyl glycoside of mono- or disaccharide
  • Alkyl glycoside
  • Disaccharide
  • Glycosyl compound
  • O-glycosyl compound
  • Fatty alcohol
  • Beta-hydroxy acid
  • Fatty acid ester
  • Fatty acyl
  • Oxane
  • Hydroxy acid
  • Carboxylic acid ester
  • Secondary alcohol
  • Ketone
  • Polyol
  • Organoheterocyclic compound
  • Oxacycle
  • Acetal
  • Carboxylic acid derivative
  • Monocarboxylic acid or derivatives
  • Primary alcohol
  • Alcohol
  • Hydrocarbon derivative
  • Carbonyl group
  • Organic oxide
  • Organic oxygen compound
  • Organooxygen compound
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility7.6e-05 g/LALOGPS
logP9.08ALOGPS
logP30.35ChemAxon
logS-7.3ALOGPS
pKa (Strongest Acidic)11.91ChemAxon
pKa (Strongest Basic)-2.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count13ChemAxon
Hydrogen Donor Count8ChemAxon
Polar Surface Area232.9 ŲChemAxon
Rotatable Bond Count86ChemAxon
Refractivity464.2 m³·mol⁻¹ChemAxon
Polarizability212.28 ųChemAxon
Number of Rings3ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0912540000-2d076e32c750be8e1be5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-0924320000-64d4fc496157e4ccac26Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03di-1952310000-7ac10a9c03f980db61ecSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-08ia-4692560100-915982ad9bafd4b2a7b1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03ka-4973240100-195caa2bfce98d329d27Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03di-5691100000-adfd0b083004223fbca6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0111090000-701d1c406b0d7e1f2bc9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-05w3-9053270210-11a2d3e2976401c94f74Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4j-9061210000-1e1fb913a21a8552fae2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0ukc-2031090020-de66eb17b52498af91b9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0h2f-1413190020-fbd4a9df4163d68a44b9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-053v-9241020020-c363441ad3b2e6e99fbbSpectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0304512
FooDB IDFDB031221
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound IDNot Available
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available