Record Information
Version1.0
Creation date2010-04-08 22:07:03 UTC
Update date2019-11-26 03:01:01 UTC
Primary IDFDB006238
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameLatex
DescriptionLatex as found in nature is a milky fluid found in 10% of all flowering plants (angiosperms). It is a complex emulsion consisting of proteins, alkaloids, starches, sugars, oils, tannins, resins, and gums that coagulates on exposure to air. It is usually exuded after tissue injury. In most plants, latex is white, but some have yellow, orange, or scarlet latex. Since the 17th century, latex has been used as a term for the fluid substance in plants. It serves mainly as defense against herbivorous insects. Many people are allergic to latex. [Wikipedia].
CAS Number52-01-7
Structure
Thumb
Synonyms
SynonymSource
EspironolactonaChEBI
SpironolactonumChEBI
SpironolattoneChEBI
AldactoneKegg
Aldactone aHMDB
AquareductHMDB
Espironolactona mundogenHMDB
FrumikalHMDB
Generosan brand OF spironolactoneHMDB
Merck dura brand OF spironolactoneHMDB
Mundogen brand OF spironolactoneHMDB
Spiro l.u.t.HMDB
SpirobetaHMDB
SpirononeHMDB
Wörwag brand OF spironolactoneHMDB
CT-Arzneimittel brand OF spironolactoneHMDB
DuraspironHMDB
Ashbourne brand OF spironolactoneHMDB
Azupharma brand OF spironolactoneHMDB
FlumachHMDB
Pfizer brand OF spironolactoneHMDB
PractonHMDB
Spirono-isisHMDB
Betapharm brand OF spironolactoneHMDB
Spiro von CTHMDB
Alphapharm brand OF spironolactoneHMDB
Alpharma brand OF spironolactoneHMDB
Alter brand OF spironolactoneHMDB
Hormosan brand OF spironolactoneHMDB
JenaspironHMDB
Mayoly-spindler brand OF spironolactoneHMDB
Novo-spirotonHMDB
Roche brand OF spironolactoneHMDB
SpiractinHMDB
SpirogammaHMDB
SpirolactoneHMDB
Spirono isisHMDB
CT Arzneimittel brand OF spironolactoneHMDB
Cardel brand OF spironolactoneHMDB
Dexo brand OF spironolactoneHMDB
Espironolactona alterHMDB
Jenapharm brand OF spironolactoneHMDB
Novo spirotonHMDB
NovoSpirotonHMDB
Novopharm brand OF spironolactoneHMDB
Pharmafrid brand OF spironolactoneHMDB
Searle brand OF spironolactoneHMDB
SpirolangHMDB
SpirospareHMDB
VeroshpironHMDB
VerospironHMDB
VerospironeHMDB
Von CT, spiroHMDB
CT, Spiro vonHMDB
Predicted Properties
PropertyValueSource
Water Solubility0.002 g/LALOGPS
logP3.1ALOGPS
logP3.64ChemAxon
logS-5.3ALOGPS
pKa (Strongest Acidic)18.01ChemAxon
pKa (Strongest Basic)-4.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area60.44 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity113.5 m³·mol⁻¹ChemAxon
Polarizability46.03 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC24H32O4S
IUPAC name(1'S,2R,2'R,9'R,10'R,11'S,15'S)-9'-(acetylsulfanyl)-2',15'-dimethylspiro[oxolane-2,14'-tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan]-6'-ene-5,5'-dione
InChI IdentifierInChI=1S/C24H32O4S/c1-14(25)29-19-13-15-12-16(26)4-8-22(15,2)17-5-9-23(3)18(21(17)19)6-10-24(23)11-7-20(27)28-24/h12,17-19,21H,4-11,13H2,1-3H3/t17-,18-,19+,21+,22-,23-,24+/m0/s1
InChI KeyLXMSZDCAJNLERA-ZHYRCANASA-N
Isomeric SMILES[H][C@@]12CC[C@@]3(CCC(=O)O3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])[C@@]([H])(CC2=CC(=O)CC[C@]12C)SC(C)=O
Average Molecular Weight416.573
Monoisotopic Molecular Weight416.202130202
Classification
Description Belongs to the class of organic compounds known as spironolactones and derivatives. These are steroid lactones with a structure based on the spironolactone skeleton.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassSteroids and steroid derivatives
Sub ClassSteroid lactones
Direct ParentSpironolactones and derivatives
Alternative Parents
Substituents
  • Spironolactone
  • 3-oxo-delta-4-steroid
  • 3-oxosteroid
  • Oxosteroid
  • Delta-4-steroid
  • Cyclohexenone
  • Gamma butyrolactone
  • Tetrahydrofuran
  • Carboxylic acid ester
  • Carbothioic s-ester
  • Cyclic ketone
  • Thiocarboxylic acid ester
  • Ketone
  • Lactone
  • Oxacycle
  • Carboxylic acid derivative
  • Organoheterocyclic compound
  • Sulfenyl compound
  • Thiocarboxylic acid or derivatives
  • Monocarboxylic acid or derivatives
  • Organic oxygen compound
  • Carbonyl group
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organosulfur compound
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External Descriptors
Ontology
Physiological effect

Health effect:

Disposition

Source:

Route of exposure:

Biological location:

Process

Naturally occurring process:

Role

Biological role:

Industrial application:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
EI-MSMass Spectrum (Electron Ionization)splash10-0006-9836000000-9f600bd39c3b914c0b17Spectrum
Predicted GC-MSLatex, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0h2u-0109000000-b5dcae38bb499eaabba7Spectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-014i-0000900000-5e2e1944e45fcef225d1Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-014i-0000900000-406c100eed5b6cdc3286Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00or-0009200000-27849e6f24a460d7ac90Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05mn-0129000000-5819587c9e746750f5c0Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01tl-0192000000-6a35fab760c0aa732723Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00xr-0009200000-defcf21ed513948675a3Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-1009000000-ebe97ba9dd52376b449fSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9004000000-2eccefa334bd23b4cdc1Spectrum
NMR
TypeDescriptionView
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound IDNot Available
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDNot Available
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDLATEX
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 IDLatex
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
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— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).