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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 20:01:02 UTC
Update Date2022-03-07 02:54:21 UTC
HMDB IDHMDB0035073
Secondary Accession Numbers
  • HMDB35073
Metabolite Identification
Common NameDeacetylnomilinic acid
DescriptionDeacetylnomilinic acid belongs to the class of organic compounds known as steroid lactones. These are sterol lipids containing a lactone moiety linked to the steroid skeleton. Based on a literature review a significant number of articles have been published on Deacetylnomilinic acid.
Structure
Data?1563862661
Synonyms
ValueSource
DeacetylnomilinateGenerator
3-[11-(Furan-3-yl)-5-(2-hydroxypropan-2-yl)-2,6,10-trimethyl-3,13-dioxo-12,15-dioxatetracyclo[8.5.0.0¹,¹⁴.0²,⁷]pentadecan-6-yl]-3-hydroxypropanoateHMDB
Chemical FormulaC26H34O9
Average Molecular Weight490.5428
Monoisotopic Molecular Weight490.220282686
IUPAC Name3-[11-(furan-3-yl)-5-(2-hydroxypropan-2-yl)-2,6,10-trimethyl-3,13-dioxo-12,15-dioxatetracyclo[8.5.0.0¹,¹⁴.0²,⁷]pentadecan-6-yl]-3-hydroxypropanoic acid
Traditional Name3-[11-(furan-3-yl)-5-(2-hydroxypropan-2-yl)-2,6,10-trimethyl-3,13-dioxo-12,15-dioxatetracyclo[8.5.0.0¹,¹⁴.0²,⁷]pentadecan-6-yl]-3-hydroxypropanoic acid
CAS Registry Number35930-21-3
SMILES
CC(C)(O)C1CC(=O)C2(C)C(CCC3(C)C(OC(=O)C4OC234)C2=COC=C2)C1(C)C(O)CC(O)=O
InChI Identifier
InChI=1S/C26H34O9/c1-22(2,32)15-10-17(28)25(5)14(24(15,4)16(27)11-18(29)30)6-8-23(3)19(13-7-9-33-12-13)34-21(31)20-26(23,25)35-20/h7,9,12,14-16,19-20,27,32H,6,8,10-11H2,1-5H3,(H,29,30)
InChI KeyOZOFRBKHLATMMU-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as steroid lactones. These are sterol lipids containing a lactone moiety linked to the steroid skeleton.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassSteroids and steroid derivatives
Sub ClassSteroid lactones
Direct ParentSteroid lactones
Alternative Parents
Substituents
  • Steroid lactone
  • Steroid acid
  • 11-oxosteroid
  • Oxosteroid
  • 15-hydroxysteroid
  • 2-oxosteroid
  • Hydroxysteroid
  • 17-hydroxysteroid
  • Naphthopyran
  • Naphthalene
  • Carbocyclic fatty acid
  • Hydroxy fatty acid
  • Dioxepane
  • 1,4-dioxepane
  • Delta valerolactone
  • Beta-hydroxy acid
  • Delta_valerolactone
  • Fatty acyl
  • Dicarboxylic acid or derivatives
  • Hydroxy acid
  • Oxane
  • Pyran
  • Tertiary alcohol
  • Heteroaromatic compound
  • Furan
  • Carboxylic acid ester
  • Secondary alcohol
  • Lactone
  • Ketone
  • Oxirane
  • Organoheterocyclic compound
  • Dialkyl ether
  • Oxacycle
  • Carboxylic acid
  • Carboxylic acid derivative
  • Ether
  • Alcohol
  • Organic oxygen compound
  • Carbonyl group
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organic oxide
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Process
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
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
  • 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 IDFDB013697
KNApSAcK IDNot Available
Chemspider ID35013837
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound13857951
PDB IDNot Available
ChEBI ID191773
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. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
  3. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  4. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.