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Showing Compound Ziziphin (FDB014480)

Record Information
Version1.0
Creation date2010-04-08 22:11:17 UTC
Update date2019-11-26 03:10:09 UTC
Primary IDFDB014480
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameZiziphin
DescriptionZiziphin belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review a significant number of articles have been published on Ziziphin.
CAS Number73667-51-3
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.045 g/LALOGPS
logP3.31ALOGPS
logP3.22ChemAxon
logS-4.3ALOGPS
pKa (Strongest Acidic)12.08ChemAxon
pKa (Strongest Basic)-3.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count16ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area247.82 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity241.3 m³·mol⁻¹ChemAxon
Polarizability105.4 ųChemAxon
Number of Rings9ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC51H80O18
IUPAC name3-(acetyloxy)-2-{[7-({4,5-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-en-1-yl)-19,21-dioxahexacyclo[18.2.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰.0¹⁵,²⁰]tricosan-16-yl]oxy}-5-hydroxy-6-methyloxan-4-yl acetate
InChI IdentifierInChI=1S/C51H80O18/c1-23(2)18-28-19-49(11,69-45-41(65-27(6)53)39(64-26(5)52)35(56)25(4)63-45)42-29-12-13-32-47(9)16-15-33(46(7,8)31(47)14-17-48(32,10)50(29)21-51(42,68-28)61-22-50)66-44-40(36(57)30(54)20-60-44)67-43-38(59)37(58)34(55)24(3)62-43/h18,24-25,28-45,54-59H,12-17,19-22H2,1-11H3
InChI KeyMHCWKKSYGWYURT-UHFFFAOYSA-N
Isomeric SMILESCC1OC(OC2C(O)C(O)COC2OC2CCC3(C)C(CCC4(C)C3CCC3C5C6(CC43CO6)OC(CC5(C)OC3OC(C)C(O)C(OC(C)=O)C3OC(C)=O)C=C(C)C)C2(C)C)C(O)C(O)C1O
Average Molecular Weight981.1701
Monoisotopic Molecular Weight980.534465756
Classification
Description Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassTriterpenoids
Direct ParentTriterpenoids
Alternative Parents
Substituents
  • Triterpenoid
  • Steroid
  • Naphthopyran
  • Disaccharide
  • Glycosyl compound
  • O-glycosyl compound
  • Naphthalene
  • Ketal
  • Dicarboxylic acid or derivatives
  • Oxane
  • Pyran
  • Tetrahydrofuran
  • Carboxylic acid ester
  • Secondary alcohol
  • Polyol
  • Organoheterocyclic compound
  • Oxacycle
  • Acetal
  • Carboxylic acid derivative
  • Alcohol
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • Carbonyl group
  • 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, Positivesplash10-0ul9-3100314936-7c54fa3f006005d2c89f2016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ff0-9100718711-337c41d72ee0a756bded2016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0uk9-4400918401-b48489a2ee6b7f5bc5f22016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0159-9101000224-735e6b27f9ce5963a2fc2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0nmj-5700135924-650f600b16068f2738162016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0bt9-9501102100-e69a52b790cebed5b9092016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0200145296-ee2451950abd1e4600a82021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0800589141-c261d0efa1b81ce5af752021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052r-7910567214-4d67b97ca273a473c9c22021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00or-1100000129-2957516dc3b4d9541de22021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-06di-7300000469-b2b61172878aea3485a92021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-054x-7100000922-9c99ad0fd938bbcc2d6a2021-09-22View Spectrum
NMRNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDC08991
Pubchem Compound ID441957
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB35750
CRC / DFC (Dictionary of Food Compounds) IDJFX10-P:JRD46-O
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDC00003561
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDZiziphin
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
Processing...
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