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Showing Compound Agavasaponin H (FDB011834)

Record Information
Version1.0
Creation date2010-04-08 22:09:51 UTC
Update date2019-11-26 03:05:31 UTC
Primary IDFDB011834
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameAgavasaponin H
DescriptionAgavasaponin H belongs to the class of organic compounds known as steroidal saponins. These are saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative. Based on a literature review a significant number of articles have been published on Agavasaponin H.
CAS Number58546-21-7
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility17.8 g/LALOGPS
logP-0.94ALOGPS
logP-6.2ChemAxon
logS-1.9ALOGPS
pKa (Strongest Acidic)11.39ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count37ChemAxon
Hydrogen Donor Count21ChemAxon
Polar Surface Area580.35 ŲChemAxon
Rotatable Bond Count22ChemAxon
Refractivity341.46 m³·mol⁻¹ChemAxon
Polarizability156.1 ųChemAxon
Number of Rings12ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC68H112O37
IUPAC name16-({5-[(5-{[4-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-5-hydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl}oxy)-6-hydroxy-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan-10-one
InChI IdentifierInChI=1S/C68H112O37/c1-22(20-91-59-49(85)44(80)41(77)33(16-69)96-59)9-12-68(90)23(2)38-32(105-68)14-30-28-8-7-26-13-27(10-11-66(26,5)29(28)15-37(74)67(30,38)6)95-63-52(88)46(82)55(35(18-71)98-63)101-64-53(89)47(83)56(36(19-72)99-64)102-65-58(104-60-48(84)40(76)31(73)21-92-60)57(42(78)34(17-70)97-65)103-62-51(87)45(81)54(25(4)94-62)100-61-50(86)43(79)39(75)24(3)93-61/h22-36,38-65,69-73,75-90H,7-21H2,1-6H3
InChI KeyIMDVEXVWVKJLBU-UHFFFAOYSA-N
Isomeric SMILESCC(CCC1(O)OC2CC3C4CCC5CC(CCC5(C)C4CC(=O)C3(C)C2C1C)OC1OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(O)C(OC4OC(C)C(OC5OC(C)C(O)C(O)C5O)C(O)C4O)C3OC3OCC(O)C(O)C3O)C(O)C2O)C(O)C1O)COC1OC(CO)C(O)C(O)C1O
Average Molecular Weight1521.5947
Monoisotopic Molecular Weight1520.688244598
Classification
Description Belongs to the class of organic compounds known as steroidal saponins. These are saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassSteroids and steroid derivatives
Sub ClassSteroidal glycosides
Direct ParentSteroidal saponins
Alternative Parents
Substituents
  • Steroidal saponin
  • Diterpene glycoside
  • Furostane-skeleton
  • Oligosaccharide
  • 22-hydroxysteroid
  • Diterpenoid
  • Hydroxysteroid
  • 12-oxosteroid
  • Oxosteroid
  • Terpene glycoside
  • Fatty acyl glycoside
  • Alkyl glycoside
  • O-glycosyl compound
  • Glycosyl compound
  • Oxane
  • Fatty acyl
  • Tetrahydrofuran
  • Secondary alcohol
  • Ketone
  • Hemiacetal
  • Polyol
  • Acetal
  • Organoheterocyclic compound
  • Oxacycle
  • Primary alcohol
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • Carbonyl group
  • Organooxygen compound
  • Alcohol
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Process

Naturally occurring process:

Role

Industrial application:

Biological role:

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, Positivesplash10-11b9-1145092302-d5638930e56d6944e3232016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-08mi-3485397805-5108f2fd8202eb92ffa42016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ird-3591277602-01ced4a5d0233247e6b92016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-1000-1646192201-36fe84c06440b0d4ed3b2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0zfr-2933273302-93941c206fb9ab5a07a02016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0aba-6910006301-b158687b15489f1a02592016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0102090100-a873c686d2b190b083892021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014j-6523890100-fdb7ce012ce4929f8d482021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05fr-9131450601-cda6cca2db14de5463402021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0fmj-0412090200-5765a34470aaddafcc842021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0534597300-3170c29c76339d9f3a702021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05gr-4902852100-69152446736eb74a3e152021-09-22View Spectrum
NMRNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID3041805
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB33715
CRC / DFC (Dictionary of Food Compounds) IDHLM98-M:GZS63-L
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
No data available in table
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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