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Record Information
Version2.0
Created at2021-01-06 05:00:53 UTC
Updated at2021-07-15 17:31:11 UTC
NP-MRD IDNP0019517
Secondary Accession NumbersNone
Natural Product Identification
Common Name11-oxo-colossolactone VIII
Provided ByNPAtlasNPAtlas Logo
Description 11-oxo-colossolactone VIII is found in Tomophagus sp. Based on a literature review very few articles have been published on 11-oxo-colossolactone VIII.
Structure
Thumb
Synonyms
ValueSource
(9R,13R,14R,16R,17R)-16-[(1S)-1-[(2R,3S)-3-Hydroxy-5-methyl-6-oxo-3,6-dihydro-2H-pyran-2-yl]ethyl]-8,8,13,17-tetramethyl-6,19-dioxo-7-oxatetracyclo[10.7.0.0,.0,]nonadeca-1(12),2,4-trien-14-yl acetic acidGenerator
Chemical FormulaC32H40O8
Average Mass552.6640 Da
Monoisotopic Mass552.27232 Da
IUPAC Name(9R,13R,14R,16R,17R)-16-[(1S)-1-[(2R,3S)-3-hydroxy-5-methyl-6-oxo-3,6-dihydro-2H-pyran-2-yl]ethyl]-8,8,13,17-tetramethyl-6,19-dioxo-7-oxatetracyclo[10.7.0.0^{3,9}.0^{13,17}]nonadeca-1(12),2,4-trien-14-yl acetate
Traditional Name(9R,13R,14R,16R,17R)-16-[(1S)-1-[(2R,3S)-3-hydroxy-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-8,8,13,17-tetramethyl-6,19-dioxo-7-oxatetracyclo[10.7.0.0^{3,9}.0^{13,17}]nonadeca-1(12),2,4-trien-14-yl acetate
CAS Registry NumberNot Available
SMILES
C[C@@H]([C@H]1C[C@@H](OC(C)=O)[C@@]2(C)C3=C(C=C4C=CC(=O)OC(C)(C)[C@@H]4CC3)C(=O)C[C@]12C)[C@H]1OC(=O)C(C)=C[C@@H]1O
InChI Identifier
InChI=1S/C32H40O8/c1-16-12-24(34)28(39-29(16)37)17(2)23-14-26(38-18(3)33)32(7)22-10-9-21-19(8-11-27(36)40-30(21,4)5)13-20(22)25(35)15-31(23,32)6/h8,11-13,17,21,23-24,26,28,34H,9-10,14-15H2,1-7H3/t17-,21+,23+,24-,26+,28+,31+,32+/m0/s1
InChI KeyBGPVGGPEMWSNKY-WVMGMMBTSA-N
Experimental Spectra
Not Available
Predicted Spectra
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Tomophagus sp.NPAtlas
Chemical Taxonomy
ClassificationNot classified
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
logP3.67ALOGPS
logP3.87ChemAxon
logS-5.2ALOGPS
pKa (Strongest Acidic)13.72ChemAxon
pKa (Strongest Basic)-3.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area116.2 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity149.34 m³·mol⁻¹ChemAxon
Polarizability59.88 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
NPAtlas IDNPA025090
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound145720862
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References