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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:46:16 UTC
Update Date2022-03-07 02:53:09 UTC
HMDB IDHMDB0031895
Secondary Accession Numbers
  • HMDB31895
Metabolite Identification
Common NameCastacrenin G
DescriptionCastacrenin G belongs to the class of organic compounds known as oxocins. Oxocins are compounds containing an oxocin ring, which is a eight-member unsaturated aromatic ring containing one oxygen atom and seven carbon atoms. Castacrenin G is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, castacrenin g has been detected, but not quantified in, nuts. This could make castacrenin g a potential biomarker for the consumption of these foods.
Structure
Data?1563862187
SynonymsNot Available
Chemical FormulaC54H28O32
Average Molecular Weight1188.7809
Monoisotopic Molecular Weight1188.0563688
IUPAC Name7,8,9,12,13,14,25,26,27,30,31,32,35,40,46,47-hexadecahydroxy-3,18,21,38,49,55,58,62-octaoxatetradecacyclo[27.25.3.3³⁴,⁵⁴.2⁴¹,⁴⁴.0²,²⁰.0⁵,¹⁰.0¹¹,¹⁶.0²³,²⁸.0³³,⁵⁷.0³⁷,⁵³.0³⁹,⁵².0⁴²,⁵¹.0⁴³,⁴⁸.0³⁷,⁶⁰]dohexaconta-5(10),6,8,11(16),12,14,23,25,27,29,31,33(57),34,39,41,43(48),44,46,51-nonadecaen-4,17,22,36,50,56,59,61-octone
Traditional Name7,8,9,12,13,14,25,26,27,30,31,32,35,40,46,47-hexadecahydroxy-3,18,21,38,49,55,58,62-octaoxatetradecacyclo[27.25.3.3³⁴,⁵⁴.2⁴¹,⁴⁴.0²,²⁰.0⁵,¹⁰.0¹¹,¹⁶.0²³,²⁸.0³³,⁵⁷.0³⁷,⁵³.0³⁹,⁵².0⁴²,⁵¹.0⁴³,⁴⁸.0³⁷,⁶⁰]dohexaconta-5(10),6,8,11(16),12,14,23,25,27,29,31,33(57),34,39,41,43(48),44,46,51-nonadecaen-4,17,22,36,50,56,59,61-octone
CAS Registry Number200435-38-7
SMILES
OC1=C2C3C(=O)OC(C4C5=C6C(=O)OC7=C8C(=CC(O)=C7O)C(=O)OC(C(O)=C5OC34C1=O)=C68)C1OC(=O)C3=C2C(O)=C(O)C(O)=C3C2=C(O)C(O)=C(O)C=C2C(=O)OC2COC(=O)C3=C(C(O)=C(O)C(O)=C3)C3=C(C=C(O)C(O)=C3O)C(=O)OC12
InChI Identifier
InChI=1S/C54H28O32/c55-10-1-6-15(32(63)28(10)59)16-7(2-11(56)29(60)33(16)64)49(74)81-40-14(5-79-47(6)72)80-48(73)8-3-12(57)30(61)34(65)17(8)19-22-20(36(67)38(69)35(19)66)24-27-53(78)84-44(45(40)85-51(22)76)26-25-23-21-18-9(4-13(58)31(62)41(18)83-52(23)77)50(75)82-42(21)39(70)43(25)86-54(26,27)46(71)37(24)68/h1-4,14,26-27,40,44-45,55-70H,5H2
InChI KeyIVKFUZPXWZMSIV-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as oxocins. Oxocins are compounds containing an oxocin ring, which is a eight-member unsaturated aromatic ring containing one oxygen atom and seven carbon atoms.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassOxocins
Sub ClassNot Available
Direct ParentOxocins
Alternative Parents
Substituents
  • Oxocin
  • Lactone
  • Ketone
  • Carboxylic acid ester
  • Oxacycle
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot Available
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 Solubility6.05 g/LALOGPS
logP3.2ALOGPS
logP3.67ChemAxon
logS-2.3ALOGPS
pKa (Strongest Acidic)6.47ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count25ChemAxon
Hydrogen Donor Count16ChemAxon
Polar Surface Area534.08 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity270.58 m³·mol⁻¹ChemAxon
Polarizability104.22 ųChemAxon
Number of Rings14ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+299.932859911
AllCCS[M+H-H2O]+300.732859911
AllCCS[M+NH4]+299.132859911
AllCCS[M+Na]+298.832859911
AllCCS[M-H]-293.832859911
AllCCS[M+Na-2H]-298.532859911
AllCCS[M+HCOO]-303.732859911

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Castacrenin G 10V, Positive-QTOFsplash10-0fe0-0906000020-9ccdd0f7e350de5834582016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Castacrenin G 20V, Positive-QTOFsplash10-0ab9-0924000000-a76dd667f7f84321039b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Castacrenin G 40V, Positive-QTOFsplash10-004j-3095003340-3030a52bc0dff7139edd2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Castacrenin G 10V, Negative-QTOFsplash10-000l-0900000000-bd66b284a1abecf781b92016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Castacrenin G 20V, Negative-QTOFsplash10-0006-1900000010-561aad4881cbfd3b88502016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Castacrenin G 40V, Negative-QTOFsplash10-00tf-1930000020-442f9f4cea1635b6eb402016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Castacrenin G 10V, Positive-QTOFsplash10-000i-0900000000-ed2f1329b31fed7131a52021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Castacrenin G 20V, Positive-QTOFsplash10-000i-0900000000-93483dba0fc81bb95b942021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Castacrenin G 40V, Positive-QTOFsplash10-000i-5900000000-38ecf9a5bd50cef908c82021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Castacrenin G 10V, Negative-QTOFsplash10-000i-0900000000-0b09c4bc736def01e10d2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Castacrenin G 20V, Negative-QTOFsplash10-00kr-0900000000-f16d8128e4b421dea1862021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Castacrenin G 40V, Negative-QTOFsplash10-0kci-0900000000-8fa96800654bbcc682fc2021-09-24Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Membrane
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 IDFDB008580
KNApSAcK IDNot Available
Chemspider ID17300578
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound22834921
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.. .