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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 22:22:54 UTC
Update Date2019-07-23 06:23:02 UTC
HMDB IDHMDB0037136
Secondary Accession Numbers
  • HMDB37136
Metabolite Identification
Common NameSucrose acetate isobutyrate
DescriptionSucrose acetate isobutyrate, also known as SAIB, belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond. Sucrose acetate isobutyrate is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Data?1563862982
Synonyms
ValueSource
Sucrose acetic acid isobutyric acidGenerator
Isobutyric acid, hexaester with sucrose diacetateHMDB
Isobutyric acid, hexaester with sucrose diacetate (8ci)HMDB
Saccharose acetate isobutyrateHMDB
SAIBHMDB
SAIB 100SHMDB
Sucrose acetate 2-methylpropanoateHMDB
Sucrose acetoisobutyrateHMDB
Sucrose di(acetate) hexaisobutyrateHMDB
Sucrose diacetate hexaisobutyrate, 8ciHMDB
Sucrose, diacetate hexaisobutyrateHMDB
[(2R,3R,4S,5S)-5-[(Acetyloxy)methyl]-5-{[(2R,3R,4S,5R,6R)-6-[(acetyloxy)methyl]-3,4,5-tris[(2-methylpropanoyl)oxy]oxan-2-yl]oxy}-3,4-bis[(2-methylpropanoyl)oxy]oxolan-2-yl]methyl 2-methylpropanoic acidGenerator
Sucrose acetate isobutyrateMeSH
Chemical FormulaC40H62O19
Average Molecular Weight846.9089
Monoisotopic Molecular Weight846.388529802
IUPAC Name[(2R,3R,4S,5S)-5-[(acetyloxy)methyl]-5-{[(2R,3R,4S,5R,6R)-6-[(acetyloxy)methyl]-3,4,5-tris[(2-methylpropanoyl)oxy]oxan-2-yl]oxy}-3,4-bis[(2-methylpropanoyl)oxy]oxolan-2-yl]methyl 2-methylpropanoate
Traditional Namesucrose acetate isobutyrate
CAS Registry Number126-13-6
SMILES
CC(C)C(=O)OC[C@H]1O[C@@](COC(C)=O)(O[C@H]2O[C@H](COC(C)=O)[C@@H](OC(=O)C(C)C)[C@H](OC(=O)C(C)C)[C@H]2OC(=O)C(C)C)[C@@H](OC(=O)C(C)C)[C@@H]1OC(=O)C(C)C
InChI Identifier
InChI=1S/C40H62O19/c1-18(2)33(43)50-16-27-29(54-35(45)20(5)6)32(57-38(48)23(11)12)40(58-27,17-51-25(14)42)59-39-31(56-37(47)22(9)10)30(55-36(46)21(7)8)28(53-34(44)19(3)4)26(52-39)15-49-24(13)41/h18-23,26-32,39H,15-17H2,1-14H3/t26-,27-,28-,29-,30+,31-,32+,39-,40+/m1/s1
InChI KeyUVGUPMLLGBCFEJ-SWTLDUCYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentO-glycosyl compounds
Alternative Parents
Substituents
  • O-glycosyl compound
  • Disaccharide
  • C-glycosyl compound
  • Ketal
  • Oxane
  • Tetrahydrofuran
  • Carboxylic acid ester
  • Oxacycle
  • Organoheterocyclic compound
  • Carboxylic acid derivative
  • Acetal
  • Organic oxide
  • Hydrocarbon derivative
  • Carbonyl group
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Source:

Biological location:

Role

Biological role:

Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.044 g/LALOGPS
logP2.2ALOGPS
logP6.46ChemAxon
logS-4.3ALOGPS
pKa (Strongest Basic)-4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count11ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area238.09 ŲChemAxon
Rotatable Bond Count27ChemAxon
Refractivity197.19 m³·mol⁻¹ChemAxon
Polarizability87.07 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001j-2008900100-9ea4b0ddd835a8218c12Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00sj-3009600000-d16d1b81b90bd2a1ad32Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03ka-7019200000-660f56eef38e03a6fbc3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0bu9-9001600200-0de35e73ada79a8b65f5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a5l-9004300100-457c88db528360b8dab9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052r-9001100000-ead597fcb81340d101c4Spectrum
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 IDFDB016131
KNApSAcK IDNot Available
Chemspider ID29072
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkSucrose acetate isobutyrate
METLIN IDNot Available
PubChem Compound31339
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
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.. .