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Showing Compound trehalose-trans-methoxy-mono-mycolate (FDB031225)

Record Information
Version1.0
Creation date2015-05-07 21:21:56 UTC
Update date2019-11-26 03:22:13 UTC
Primary IDFDB031225
Secondary Accession NumbersNot Available
Chemical Information
FooDB Nametrehalose-trans-methoxy-mono-mycolate
Description(3,4,5-trihydroxy-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)methyl 2-{1-hydroxy-16-[2-(18-methoxy-19-methylheptatriacontan-2-yl)cyclopropyl]hexadecyl}octacosanoate 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. Based on a literature review very few articles have been published on (3,4,5-trihydroxy-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)methyl 2-{1-hydroxy-16-[2-(18-methoxy-19-methylheptatriacontan-2-yl)cyclopropyl]hexadecyl}octacosanoate.
CAS NumberNot Available
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility6.9e-05 g/LALOGPS
logP9.07ALOGPS
logP30ChemAxon
logS-7.4ALOGPS
pKa (Strongest Acidic)11.91ChemAxon
pKa (Strongest Basic)-2.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count13ChemAxon
Hydrogen Donor Count8ChemAxon
Polar Surface Area225.06 ŲChemAxon
Rotatable Bond Count85ChemAxon
Refractivity465.22 m³·mol⁻¹ChemAxon
Polarizability212.14 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC98H190O14
IUPAC name(3,4,5-trihydroxy-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)methyl 2-{1-hydroxy-16-[2-(18-methoxy-19-methylheptatriacontan-2-yl)cyclopropyl]hexadecyl}octacosanoate
InChI IdentifierInChI=1S/C98H190O14/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-28-29-30-31-33-39-45-51-57-63-69-75-84(96(107)109-80-89-91(102)93(104)95(106)98(111-89)112-97-94(105)92(103)90(101)88(79-99)110-97)86(100)76-70-64-58-52-46-40-35-38-44-50-56-62-68-74-83-78-85(83)81(3)72-66-60-54-48-42-37-34-41-47-53-59-65-71-77-87(108-5)82(4)73-67-61-55-49-43-36-32-23-21-19-17-15-13-11-9-7-2/h81-95,97-106H,6-80H2,1-5H3
InChI KeyAMROMUFVHNPOEQ-UHFFFAOYSA-N
Isomeric SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCC(C(O)CCCCCCCCCCCCCCCC1CC1C(C)CCCCCCCCCCCCCCCC(OC)C(C)CCCCCCCCCCCCCCCCCC)C(=O)OCC1OC(OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O
Average Molecular Weight1592.584
Monoisotopic Molecular Weight1591.415560798
Classification
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
  • Polyol
  • Organoheterocyclic compound
  • Oxacycle
  • Ether
  • Dialkyl ether
  • 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 DescriptorsNot Available
Ontology
OntologyNo ontology term
Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MSNot Available
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-02dl-4792470100-d268f0c621999b4c9bd22019-02-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-046r-4981430100-ad4edf7bf80233414beb2019-02-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-4590000000-acef7dea8f52e006b9d02019-02-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0121090000-95b2bd1b327551ef7c8f2021-10-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-054o-9064250200-124df9dcb09b451f096b2021-10-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052g-9170100000-b11eda424f0f2db9b94a2021-10-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03e9-0912540000-b664c5e6139323c106c12019-02-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-0912310000-2b58f5b06c84a10baa7c2019-02-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03dj-1943220000-4281b094ffd3c42133c62019-02-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-4140090010-86e5e034799709f2bdcb2021-10-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-3501090030-9f6b60cd6f4be2a4dbac2021-10-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9223120100-82529f2799b0291099062021-10-21View Spectrum
NMRNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound IDNot Available
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDNot Available
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
AbaloneExpected but not quantifiedNot AvailableInferred by geno/metabolomic analysis
AbiyuchExpected but not quantifiedNot AvailableInferred by geno/metabolomic analysis
AcerolaExpected but not quantifiedNot AvailableInferred by geno/metabolomic analysis
AcornExpected but not quantifiedNot AvailableInferred by geno/metabolomic analysis
Adzuki beanExpected but not quantifiedNot AvailableInferred by geno/metabolomic analysis
AgarExpected but not quantifiedNot AvailableInferred by geno/metabolomic analysis
AgaveExpected but not quantifiedNot AvailableInferred by geno/metabolomic analysis
Alaska blueberryExpected but not quantifiedNot AvailableInferred by geno/metabolomic analysis
Alaska wild rhubarbExpected but not quantifiedNot AvailableInferred by geno/metabolomic analysis
AlfalfaExpected but not quantifiedNot AvailableInferred by geno/metabolomic analysis
Showing 1 to 10 of 461 entries
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference