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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 20:27:26 UTC
Update Date2022-03-07 02:54:31 UTC
HMDB IDHMDB0035464
Secondary Accession Numbers
  • HMDB35464
Metabolite Identification
Common Name6''-Acetylapiin
Description6''-Acetylapiin, also known as apiin, belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position. 6''-Acetylapiin has been detected, but not quantified in, herbs and spices. This could make 6''-acetylapiin a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 6''-Acetylapiin.
Structure
Data?1563862723
Synonyms
ValueSource
(5-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,4-dihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxan-2-yl)methyl acetic acidHMDB
ApiinHMDB
6''-AcetylapiinMeSH
Chemical FormulaC28H30O15
Average Molecular Weight606.5288
Monoisotopic Molecular Weight606.15847029
IUPAC Name(5-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,4-dihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxan-2-yl)methyl acetate
Traditional Name(5-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,4-dihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy}oxan-2-yl)methyl acetate
CAS Registry NumberNot Available
SMILES
CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(OC3=C2)C2=CC=C(O)C=C2)C(OC2OCC(O)(CO)C2O)C(O)C1O
InChI Identifier
InChI=1S/C28H30O15/c1-12(30)38-9-20-22(34)23(35)24(43-27-25(36)28(37,10-29)11-39-27)26(42-20)40-15-6-16(32)21-17(33)8-18(41-19(21)7-15)13-2-4-14(31)5-3-13/h2-8,20,22-27,29,31-32,34-37H,9-11H2,1H3
InChI KeyIJUKPRHUCJJFTO-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassFlavonoids
Sub ClassFlavonoid glycosides
Direct ParentFlavonoid-7-O-glycosides
Alternative Parents
Substituents
  • Flavonoid-7-o-glycoside
  • 4'-hydroxyflavonoid
  • 5-hydroxyflavonoid
  • Flavone
  • Hydroxyflavonoid
  • Phenolic glycoside
  • Chromone
  • Disaccharide
  • Glycosyl compound
  • O-glycosyl compound
  • Benzopyran
  • 1-benzopyran
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Pyranone
  • Monocyclic benzene moiety
  • Benzenoid
  • Oxane
  • Pyran
  • Tertiary alcohol
  • Heteroaromatic compound
  • Tetrahydrofuran
  • Vinylogous acid
  • Secondary alcohol
  • Carboxylic acid ester
  • Organoheterocyclic compound
  • Oxacycle
  • Carboxylic acid derivative
  • Acetal
  • Monocarboxylic acid or derivatives
  • Organooxygen compound
  • Alcohol
  • Carbonyl group
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Primary alcohol
  • Organic oxide
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
Role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.82 g/LALOGPS
logP0.54ALOGPS
logP-0.4ChemAxon
logS-2.9ALOGPS
pKa (Strongest Acidic)8.31ChemAxon
pKa (Strongest Basic)-3.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count14ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area231.13 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity140.88 m³·mol⁻¹ChemAxon
Polarizability59.38 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+223.76830932474
DeepCCS[M-H]-221.37330932474
DeepCCS[M-2H]-254.61230932474
DeepCCS[M+Na]+229.62930932474
AllCCS[M+H]+231.832859911
AllCCS[M+H-H2O]+230.532859911
AllCCS[M+NH4]+232.932859911
AllCCS[M+Na]+233.232859911
AllCCS[M-H]-227.932859911
AllCCS[M+Na-2H]-230.232859911
AllCCS[M+HCOO]-232.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
6''-AcetylapiinCC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(OC3=C2)C2=CC=C(O)C=C2)C(OC2OCC(O)(CO)C2O)C(O)C1O5812.8Standard polar33892256
6''-AcetylapiinCC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(OC3=C2)C2=CC=C(O)C=C2)C(OC2OCC(O)(CO)C2O)C(O)C1O4692.8Standard non polar33892256
6''-AcetylapiinCC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(OC3=C2)C2=CC=C(O)C=C2)C(OC2OCC(O)(CO)C2O)C(O)C1O5597.0Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
6''-Acetylapiin,1TMS,isomer #1CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(O)(CO)C2O)C(O)C1O5233.2Semi standard non polar33892256
6''-Acetylapiin,1TMS,isomer #2CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(OC2OCC(O)(CO)C2O)C(O)C1O5263.5Semi standard non polar33892256
6''-Acetylapiin,1TMS,isomer #3CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(CO)(O[Si](C)(C)C)C2O)C(O)C1O5320.2Semi standard non polar33892256
6''-Acetylapiin,1TMS,isomer #4CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(O)(CO[Si](C)(C)C)C2O)C(O)C1O5253.9Semi standard non polar33892256
6''-Acetylapiin,1TMS,isomer #5CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(O)(CO)C2O[Si](C)(C)C)C(O)C1O5290.0Semi standard non polar33892256
6''-Acetylapiin,1TMS,isomer #6CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(O)(CO)C2O)C(O[Si](C)(C)C)C1O5266.6Semi standard non polar33892256
6''-Acetylapiin,1TMS,isomer #7CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(O)(CO)C2O)C(O)C1O[Si](C)(C)C5271.3Semi standard non polar33892256
6''-Acetylapiin,2TMS,isomer #1CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(OC2OCC(O)(CO)C2O)C(O)C1O5119.6Semi standard non polar33892256
6''-Acetylapiin,2TMS,isomer #10CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(OC2OCC(O)(CO)C2O)C(O[Si](C)(C)C)C1O5158.5Semi standard non polar33892256
6''-Acetylapiin,2TMS,isomer #11CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(OC2OCC(O)(CO)C2O)C(O)C1O[Si](C)(C)C5161.7Semi standard non polar33892256
6''-Acetylapiin,2TMS,isomer #12CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C2O)C(O)C1O5199.3Semi standard non polar33892256
6''-Acetylapiin,2TMS,isomer #13CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(CO)(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O5206.9Semi standard non polar33892256
6''-Acetylapiin,2TMS,isomer #14CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(CO)(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C1O5190.5Semi standard non polar33892256
6''-Acetylapiin,2TMS,isomer #15CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(CO)(O[Si](C)(C)C)C2O)C(O)C1O[Si](C)(C)C5202.5Semi standard non polar33892256
6''-Acetylapiin,2TMS,isomer #16CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(O)(CO[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O5149.1Semi standard non polar33892256
6''-Acetylapiin,2TMS,isomer #17CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(O)(CO[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C1O5122.6Semi standard non polar33892256
6''-Acetylapiin,2TMS,isomer #18CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(O)(CO[Si](C)(C)C)C2O)C(O)C1O[Si](C)(C)C5132.2Semi standard non polar33892256
6''-Acetylapiin,2TMS,isomer #19CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(O)(CO)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O5167.5Semi standard non polar33892256
6''-Acetylapiin,2TMS,isomer #2CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(CO)(O[Si](C)(C)C)C2O)C(O)C1O5141.4Semi standard non polar33892256
6''-Acetylapiin,2TMS,isomer #20CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(O)(CO)C2O[Si](C)(C)C)C(O)C1O[Si](C)(C)C5175.7Semi standard non polar33892256
6''-Acetylapiin,2TMS,isomer #21CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(O)(CO)C2O)C(O[Si](C)(C)C)C1O[Si](C)(C)C5174.0Semi standard non polar33892256
6''-Acetylapiin,2TMS,isomer #3CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(O)(CO[Si](C)(C)C)C2O)C(O)C1O5079.0Semi standard non polar33892256
6''-Acetylapiin,2TMS,isomer #4CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(O)(CO)C2O[Si](C)(C)C)C(O)C1O5114.1Semi standard non polar33892256
6''-Acetylapiin,2TMS,isomer #5CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(O)(CO)C2O)C(O[Si](C)(C)C)C1O5117.5Semi standard non polar33892256
6''-Acetylapiin,2TMS,isomer #6CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(O)(CO)C2O)C(O)C1O[Si](C)(C)C5125.8Semi standard non polar33892256
6''-Acetylapiin,2TMS,isomer #7CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(OC2OCC(CO)(O[Si](C)(C)C)C2O)C(O)C1O5173.3Semi standard non polar33892256
6''-Acetylapiin,2TMS,isomer #8CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(OC2OCC(O)(CO[Si](C)(C)C)C2O)C(O)C1O5111.8Semi standard non polar33892256
6''-Acetylapiin,2TMS,isomer #9CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(OC2OCC(O)(CO)C2O[Si](C)(C)C)C(O)C1O5165.6Semi standard non polar33892256
6''-Acetylapiin,3TMS,isomer #1CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(OC2OCC(CO)(O[Si](C)(C)C)C2O)C(O)C1O5024.2Semi standard non polar33892256
6''-Acetylapiin,3TMS,isomer #10CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(O)(CO[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O4963.5Semi standard non polar33892256
6''-Acetylapiin,3TMS,isomer #11CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(O)(CO[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C1O4965.5Semi standard non polar33892256
6''-Acetylapiin,3TMS,isomer #12CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(O)(CO[Si](C)(C)C)C2O)C(O)C1O[Si](C)(C)C4972.8Semi standard non polar33892256
6''-Acetylapiin,3TMS,isomer #13CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(O)(CO)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O4990.2Semi standard non polar33892256
6''-Acetylapiin,3TMS,isomer #14CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(O)(CO)C2O[Si](C)(C)C)C(O)C1O[Si](C)(C)C5001.4Semi standard non polar33892256
6''-Acetylapiin,3TMS,isomer #15CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(O)(CO)C2O)C(O[Si](C)(C)C)C1O[Si](C)(C)C5007.4Semi standard non polar33892256
6''-Acetylapiin,3TMS,isomer #16CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(OC2OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C2O)C(O)C1O5061.0Semi standard non polar33892256
6''-Acetylapiin,3TMS,isomer #17CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(OC2OCC(CO)(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O5075.8Semi standard non polar33892256
6''-Acetylapiin,3TMS,isomer #18CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(OC2OCC(CO)(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C1O5071.8Semi standard non polar33892256
6''-Acetylapiin,3TMS,isomer #19CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(OC2OCC(CO)(O[Si](C)(C)C)C2O)C(O)C1O[Si](C)(C)C5082.0Semi standard non polar33892256
6''-Acetylapiin,3TMS,isomer #2CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(OC2OCC(O)(CO[Si](C)(C)C)C2O)C(O)C1O4969.8Semi standard non polar33892256
6''-Acetylapiin,3TMS,isomer #20CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(OC2OCC(O)(CO[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O5020.7Semi standard non polar33892256
6''-Acetylapiin,3TMS,isomer #21CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(OC2OCC(O)(CO[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C1O5012.3Semi standard non polar33892256
6''-Acetylapiin,3TMS,isomer #22CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(OC2OCC(O)(CO[Si](C)(C)C)C2O)C(O)C1O[Si](C)(C)C5025.4Semi standard non polar33892256
6''-Acetylapiin,3TMS,isomer #23CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(OC2OCC(O)(CO)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O5050.2Semi standard non polar33892256
6''-Acetylapiin,3TMS,isomer #24CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(OC2OCC(O)(CO)C2O[Si](C)(C)C)C(O)C1O[Si](C)(C)C5067.0Semi standard non polar33892256
6''-Acetylapiin,3TMS,isomer #25CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(OC2OCC(O)(CO)C2O)C(O[Si](C)(C)C)C1O[Si](C)(C)C5061.5Semi standard non polar33892256
6''-Acetylapiin,3TMS,isomer #26CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O5085.1Semi standard non polar33892256
6''-Acetylapiin,3TMS,isomer #27CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C1O5077.0Semi standard non polar33892256
6''-Acetylapiin,3TMS,isomer #28CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C2O)C(O)C1O[Si](C)(C)C5097.5Semi standard non polar33892256
6''-Acetylapiin,3TMS,isomer #29CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(CO)(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O5081.9Semi standard non polar33892256
6''-Acetylapiin,3TMS,isomer #3CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(OC2OCC(O)(CO)C2O[Si](C)(C)C)C(O)C1O5008.8Semi standard non polar33892256
6''-Acetylapiin,3TMS,isomer #30CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(CO)(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O[Si](C)(C)C5099.6Semi standard non polar33892256
6''-Acetylapiin,3TMS,isomer #31CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(CO)(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C1O[Si](C)(C)C5095.6Semi standard non polar33892256
6''-Acetylapiin,3TMS,isomer #32CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(O)(CO[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O5021.5Semi standard non polar33892256
6''-Acetylapiin,3TMS,isomer #33CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(O)(CO[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O[Si](C)(C)C5040.9Semi standard non polar33892256
6''-Acetylapiin,3TMS,isomer #34CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(O)(CO[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C1O[Si](C)(C)C5023.3Semi standard non polar33892256
6''-Acetylapiin,3TMS,isomer #35CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(O)(CO)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C5053.3Semi standard non polar33892256
6''-Acetylapiin,3TMS,isomer #4CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(OC2OCC(O)(CO)C2O)C(O[Si](C)(C)C)C1O5013.5Semi standard non polar33892256
6''-Acetylapiin,3TMS,isomer #5CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(OC2OCC(O)(CO)C2O)C(O)C1O[Si](C)(C)C5020.2Semi standard non polar33892256
6''-Acetylapiin,3TMS,isomer #6CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C2O)C(O)C1O5018.2Semi standard non polar33892256
6''-Acetylapiin,3TMS,isomer #7CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(CO)(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O5030.8Semi standard non polar33892256
6''-Acetylapiin,3TMS,isomer #8CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(CO)(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C1O5023.8Semi standard non polar33892256
6''-Acetylapiin,3TMS,isomer #9CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(CO)(O[Si](C)(C)C)C2O)C(O)C1O[Si](C)(C)C5035.5Semi standard non polar33892256
6''-Acetylapiin,4TMS,isomer #1CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(OC2OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C2O)C(O)C1O4899.6Semi standard non polar33892256
6''-Acetylapiin,4TMS,isomer #10CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(OC2OCC(O)(CO)C2O)C(O[Si](C)(C)C)C1O[Si](C)(C)C4920.3Semi standard non polar33892256
6''-Acetylapiin,4TMS,isomer #11CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O4925.5Semi standard non polar33892256
6''-Acetylapiin,4TMS,isomer #12CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C1O4893.5Semi standard non polar33892256
6''-Acetylapiin,4TMS,isomer #13CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C2O)C(O)C1O[Si](C)(C)C4897.6Semi standard non polar33892256
6''-Acetylapiin,4TMS,isomer #14CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(CO)(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O4929.8Semi standard non polar33892256
6''-Acetylapiin,4TMS,isomer #15CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(CO)(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O[Si](C)(C)C4935.0Semi standard non polar33892256
6''-Acetylapiin,4TMS,isomer #16CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(CO)(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C1O[Si](C)(C)C4925.1Semi standard non polar33892256
6''-Acetylapiin,4TMS,isomer #17CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(O)(CO[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O4833.9Semi standard non polar33892256
6''-Acetylapiin,4TMS,isomer #18CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(O)(CO[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O[Si](C)(C)C4839.6Semi standard non polar33892256
6''-Acetylapiin,4TMS,isomer #19CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(O)(CO[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C1O[Si](C)(C)C4855.7Semi standard non polar33892256
6''-Acetylapiin,4TMS,isomer #2CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(OC2OCC(CO)(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O4941.5Semi standard non polar33892256
6''-Acetylapiin,4TMS,isomer #20CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(O)(CO)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C4886.0Semi standard non polar33892256
6''-Acetylapiin,4TMS,isomer #21CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(OC2OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O4982.2Semi standard non polar33892256
6''-Acetylapiin,4TMS,isomer #22CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(OC2OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C1O4952.4Semi standard non polar33892256
6''-Acetylapiin,4TMS,isomer #23CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(OC2OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C2O)C(O)C1O[Si](C)(C)C4960.9Semi standard non polar33892256
6''-Acetylapiin,4TMS,isomer #24CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(OC2OCC(CO)(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O4987.1Semi standard non polar33892256
6''-Acetylapiin,4TMS,isomer #25CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(OC2OCC(CO)(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O[Si](C)(C)C4992.0Semi standard non polar33892256
6''-Acetylapiin,4TMS,isomer #26CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(OC2OCC(CO)(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C1O[Si](C)(C)C4985.3Semi standard non polar33892256
6''-Acetylapiin,4TMS,isomer #27CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(OC2OCC(O)(CO[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O4905.0Semi standard non polar33892256
6''-Acetylapiin,4TMS,isomer #28CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(OC2OCC(O)(CO[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O[Si](C)(C)C4911.9Semi standard non polar33892256
6''-Acetylapiin,4TMS,isomer #29CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(OC2OCC(O)(CO[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C1O[Si](C)(C)C4912.9Semi standard non polar33892256
6''-Acetylapiin,4TMS,isomer #3CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(OC2OCC(CO)(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C1O4917.6Semi standard non polar33892256
6''-Acetylapiin,4TMS,isomer #30CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(OC2OCC(O)(CO)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C4957.3Semi standard non polar33892256
6''-Acetylapiin,4TMS,isomer #31CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O4983.3Semi standard non polar33892256
6''-Acetylapiin,4TMS,isomer #32CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O[Si](C)(C)C4992.1Semi standard non polar33892256
6''-Acetylapiin,4TMS,isomer #33CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C1O[Si](C)(C)C4981.9Semi standard non polar33892256
6''-Acetylapiin,4TMS,isomer #34CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(CO)(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C5011.2Semi standard non polar33892256
6''-Acetylapiin,4TMS,isomer #35CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(O)(CO[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C4920.6Semi standard non polar33892256
6''-Acetylapiin,4TMS,isomer #4CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(OC2OCC(CO)(O[Si](C)(C)C)C2O)C(O)C1O[Si](C)(C)C4925.2Semi standard non polar33892256
6''-Acetylapiin,4TMS,isomer #5CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(OC2OCC(O)(CO[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O4859.1Semi standard non polar33892256
6''-Acetylapiin,4TMS,isomer #6CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(OC2OCC(O)(CO[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C1O4855.4Semi standard non polar33892256
6''-Acetylapiin,4TMS,isomer #7CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(OC2OCC(O)(CO[Si](C)(C)C)C2O)C(O)C1O[Si](C)(C)C4865.4Semi standard non polar33892256
6''-Acetylapiin,4TMS,isomer #8CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(OC2OCC(O)(CO)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O4896.8Semi standard non polar33892256
6''-Acetylapiin,4TMS,isomer #9CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(OC2OCC(O)(CO)C2O[Si](C)(C)C)C(O)C1O[Si](C)(C)C4903.4Semi standard non polar33892256
6''-Acetylapiin,1TBDMS,isomer #1CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(O)(CO)C2O)C(O)C1O5435.7Semi standard non polar33892256
6''-Acetylapiin,1TBDMS,isomer #2CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)OC3=C2)C(OC2OCC(O)(CO)C2O)C(O)C1O5472.9Semi standard non polar33892256
6''-Acetylapiin,1TBDMS,isomer #3CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(CO)(O[Si](C)(C)C(C)(C)C)C2O)C(O)C1O5515.8Semi standard non polar33892256
6''-Acetylapiin,1TBDMS,isomer #4CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(O)(CO[Si](C)(C)C(C)(C)C)C2O)C(O)C1O5462.3Semi standard non polar33892256
6''-Acetylapiin,1TBDMS,isomer #5CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(O)(CO)C2O[Si](C)(C)C(C)(C)C)C(O)C1O5507.9Semi standard non polar33892256
6''-Acetylapiin,1TBDMS,isomer #6CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(O)(CO)C2O)C(O[Si](C)(C)C(C)(C)C)C1O5504.0Semi standard non polar33892256
6''-Acetylapiin,1TBDMS,isomer #7CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(O)(CO)C2O)C(O)C1O[Si](C)(C)C(C)(C)C5506.8Semi standard non polar33892256
6''-Acetylapiin,2TBDMS,isomer #1CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)OC3=C2)C(OC2OCC(O)(CO)C2O)C(O)C1O5542.7Semi standard non polar33892256
6''-Acetylapiin,2TBDMS,isomer #10CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)OC3=C2)C(OC2OCC(O)(CO)C2O)C(O[Si](C)(C)C(C)(C)C)C1O5595.2Semi standard non polar33892256
6''-Acetylapiin,2TBDMS,isomer #11CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)OC3=C2)C(OC2OCC(O)(CO)C2O)C(O)C1O[Si](C)(C)C(C)(C)C5589.2Semi standard non polar33892256
6''-Acetylapiin,2TBDMS,isomer #12CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(CO[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)C2O)C(O)C1O5572.7Semi standard non polar33892256
6''-Acetylapiin,2TBDMS,isomer #13CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(CO)(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C1O5589.5Semi standard non polar33892256
6''-Acetylapiin,2TBDMS,isomer #14CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(CO)(O[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C1O5605.5Semi standard non polar33892256
6''-Acetylapiin,2TBDMS,isomer #15CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(CO)(O[Si](C)(C)C(C)(C)C)C2O)C(O)C1O[Si](C)(C)C(C)(C)C5602.7Semi standard non polar33892256
6''-Acetylapiin,2TBDMS,isomer #16CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(O)(CO[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C1O5549.7Semi standard non polar33892256
6''-Acetylapiin,2TBDMS,isomer #17CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(O)(CO[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C1O5553.9Semi standard non polar33892256
6''-Acetylapiin,2TBDMS,isomer #18CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(O)(CO[Si](C)(C)C(C)(C)C)C2O)C(O)C1O[Si](C)(C)C(C)(C)C5556.4Semi standard non polar33892256
6''-Acetylapiin,2TBDMS,isomer #19CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(O)(CO)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O5588.6Semi standard non polar33892256
6''-Acetylapiin,2TBDMS,isomer #2CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(CO)(O[Si](C)(C)C(C)(C)C)C2O)C(O)C1O5540.7Semi standard non polar33892256
6''-Acetylapiin,2TBDMS,isomer #20CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(O)(CO)C2O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C5589.5Semi standard non polar33892256
6''-Acetylapiin,2TBDMS,isomer #21CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(O)(CO)C2O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C5595.1Semi standard non polar33892256
6''-Acetylapiin,2TBDMS,isomer #3CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(O)(CO[Si](C)(C)C(C)(C)C)C2O)C(O)C1O5500.7Semi standard non polar33892256
6''-Acetylapiin,2TBDMS,isomer #4CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(O)(CO)C2O[Si](C)(C)C(C)(C)C)C(O)C1O5527.9Semi standard non polar33892256
6''-Acetylapiin,2TBDMS,isomer #5CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(O)(CO)C2O)C(O[Si](C)(C)C(C)(C)C)C1O5549.9Semi standard non polar33892256
6''-Acetylapiin,2TBDMS,isomer #6CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(O)(CO)C2O)C(O)C1O[Si](C)(C)C(C)(C)C5547.3Semi standard non polar33892256
6''-Acetylapiin,2TBDMS,isomer #7CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)OC3=C2)C(OC2OCC(CO)(O[Si](C)(C)C(C)(C)C)C2O)C(O)C1O5581.7Semi standard non polar33892256
6''-Acetylapiin,2TBDMS,isomer #8CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)OC3=C2)C(OC2OCC(O)(CO[Si](C)(C)C(C)(C)C)C2O)C(O)C1O5545.5Semi standard non polar33892256
6''-Acetylapiin,2TBDMS,isomer #9CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)OC3=C2)C(OC2OCC(O)(CO)C2O[Si](C)(C)C(C)(C)C)C(O)C1O5577.0Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 6''-Acetylapiin GC-MS (Non-derivatized) - 70eV, Positivesplash10-00ac-9200060000-9b99037da7bda60f55d12017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 6''-Acetylapiin GC-MS (1 TMS) - 70eV, Positivesplash10-008m-9200005000-dbdbe5335151f89cf0ba2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 6''-Acetylapiin GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 6''-Acetylapiin GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 6''-Acetylapiin GC-MS (TMS_1_4) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 6''-Acetylapiin GC-MS (TMS_1_5) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 6''-Acetylapiin GC-MS (TMS_1_6) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 6''-Acetylapiin GC-MS (TMS_1_7) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 6''-Acetylapiin GC-MS (TMS_2_1) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 6''-Acetylapiin GC-MS (TMS_2_2) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 6''-Acetylapiin GC-MS (TMS_2_3) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 6''-Acetylapiin GC-MS (TMS_2_4) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 6''-Acetylapiin GC-MS (TMS_2_5) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 6''-Acetylapiin GC-MS (TMS_2_6) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 6''-Acetylapiin GC-MS (TMS_2_7) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 6''-Acetylapiin GC-MS (TMS_2_8) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 6''-Acetylapiin GC-MS (TMS_2_9) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 6''-Acetylapiin GC-MS (TMS_2_10) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 6''-Acetylapiin GC-MS (TMS_2_11) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 6''-Acetylapiin GC-MS (TMS_2_12) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 6''-Acetylapiin GC-MS (TMS_2_13) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 6''-Acetylapiin GC-MS (TMS_2_14) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 6''-Acetylapiin GC-MS (TMS_2_15) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 6''-Acetylapiin GC-MS (TMS_2_16) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 6''-Acetylapiin GC-MS (TMS_2_17) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6''-Acetylapiin 10V, Positive-QTOFsplash10-05fr-1290752000-616a275d0c962918b6e12016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6''-Acetylapiin 20V, Positive-QTOFsplash10-00di-0090300000-e5087cea69b12969b9d82016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6''-Acetylapiin 40V, Positive-QTOFsplash10-00di-2190100000-2e1960c97d52faa870102016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6''-Acetylapiin 10V, Negative-QTOFsplash10-0a4i-9441443000-025121d1f134a85ed8f82016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6''-Acetylapiin 20V, Negative-QTOFsplash10-066r-9560310000-0976fe219a087650307e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6''-Acetylapiin 40V, Negative-QTOFsplash10-066r-9880000000-ac66814ff3ab48a856392016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6''-Acetylapiin 10V, Positive-QTOFsplash10-0a4i-0000009000-6feabb8d2de518055df92021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6''-Acetylapiin 20V, Positive-QTOFsplash10-0a4i-0000009000-6feabb8d2de518055df92021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6''-Acetylapiin 40V, Positive-QTOFsplash10-052r-0600906000-e2f99425e1f64f2c74942021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6''-Acetylapiin 10V, Negative-QTOFsplash10-0a4i-0000009000-b25ead197527862d9b942021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6''-Acetylapiin 20V, Negative-QTOFsplash10-0a4i-0000009000-52edb1fe2a791855f5622021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6''-Acetylapiin 40V, Negative-QTOFsplash10-0a4r-0900512000-f7b1b3f0bf7fbc4d8d182021-09-25Wishart 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
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 IDFDB014149
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound85174581
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents 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.. .

Enzymes

General function:
Involved in sulfotransferase activity
Specific function:
Sulfotransferase that utilizes 3'-phospho-5'-adenylyl sulfate (PAPS) as sulfonate donor to catalyze the sulfate conjugation of many hormones, neurotransmitters, drugs and xenobiotic compounds. Sulfonation increases the water solubility of most compounds, and therefore their renal excretion, but it can also result in bioactivation to form active metabolites. Sulfates hydroxysteroids like DHEA. Isoform 1 preferentially sulfonates cholesterol, and isoform 2 avidly sulfonates pregnenolone but not cholesterol.
Gene Name:
SULT2B1
Uniprot ID:
O00204
Molecular weight:
39598.595
Reactions
6''-Acetylapiin → {[5-({6-[(acetyloxy)methyl]-4,5-dihydroxy-2-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxan-3-yl}oxy)-3,4-dihydroxyoxolan-3-yl]methoxy}sulfonic aciddetails
6''-Acetylapiin → [2-({6-[(acetyloxy)methyl]-4,5-dihydroxy-2-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxan-3-yl}oxy)-4-hydroxy-4-(hydroxymethyl)oxolan-3-yl]oxidanesulfonic aciddetails
General function:
Involved in transferase activity, transferring hexosyl groups
Specific function:
UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isoform glucuronidates bilirubin IX-alpha to form both the IX-alpha-C8 and IX-alpha-C12 monoconjugates and diconjugate. Is also able to catalyze the glucuronidation of 17beta-estradiol, 17alpha-ethinylestradiol, 1-hydroxypyrene, 4-methylumbelliferone, 1-naphthol, paranitrophenol, scopoletin, and umbelliferone.
Gene Name:
UGT1A1
Uniprot ID:
P22309
Molecular weight:
59590.91
Reactions
6''-Acetylapiin → 6-{4-[7-({6-[(acetyloxy)methyl]-3-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl}oxy)-5-hydroxy-4-oxo-4H-chromen-2-yl]phenoxy}-3,4,5-trihydroxyoxane-2-carboxylic aciddetails
6''-Acetylapiin → 6-{[7-({6-[(acetyloxy)methyl]-3-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl}oxy)-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic aciddetails
General function:
Lipid transport and metabolism
Specific function:
Involved in the detoxification of xenobiotics and in the activation of ester and amide prodrugs. Hydrolyzes aromatic and aliphatic esters, but has no catalytic activity toward amides or a fatty acyl-CoA ester. Hydrolyzes the methyl ester group of cocaine to form benzoylecgonine. Catalyzes the transesterification of cocaine to form cocaethylene. Displays fatty acid ethyl ester synthase activity, catalyzing the ethyl esterification of oleic acid to ethyloleate.
Gene Name:
CES1
Uniprot ID:
P23141
Molecular weight:
62520.62
Reactions
6''-Acetylapiin → Apiindetails