Showing Compound Latex (FDB006238)

Record Information

Version

1.0

Creation date

2010-04-08 22:07:03 UTC

Update date

2025-11-18 23:01:19 UTC

Primary ID

FDB006238

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Latex

Description

Latex 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 Number

52-01-7

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
Espironolactona	ChEBI
Spironolactonum	ChEBI
Spironolattone	ChEBI
Aldactone	Kegg
Aldactone a	HMDB
Aquareduct	HMDB
Espironolactona mundogen	HMDB
Frumikal	HMDB
Generosan brand OF spironolactone	HMDB
Merck dura brand OF spironolactone	HMDB
Mundogen brand OF spironolactone	HMDB
Spiro l.u.t.	HMDB
Spirobeta	HMDB
Spironone	HMDB
Wörwag brand OF spironolactone	HMDB
CT-Arzneimittel brand OF spironolactone	HMDB
Duraspiron	HMDB
Ashbourne brand OF spironolactone	HMDB
Azupharma brand OF spironolactone	HMDB
Flumach	HMDB
Pfizer brand OF spironolactone	HMDB
Practon	HMDB
Spirono-isis	HMDB
Betapharm brand OF spironolactone	HMDB
Spiro von CT	HMDB
Alphapharm brand OF spironolactone	HMDB
Alpharma brand OF spironolactone	HMDB
Alter brand OF spironolactone	HMDB
Hormosan brand OF spironolactone	HMDB
Jenaspiron	HMDB
Mayoly-spindler brand OF spironolactone	HMDB
Novo-spiroton	HMDB
Roche brand OF spironolactone	HMDB
Spiractin	HMDB
Spirogamma	HMDB
Spirolactone	HMDB
Spirono isis	HMDB
CT Arzneimittel brand OF spironolactone	HMDB
Cardel brand OF spironolactone	HMDB
Dexo brand OF spironolactone	HMDB
Espironolactona alter	HMDB
Jenapharm brand OF spironolactone	HMDB
Novo spiroton	HMDB
NovoSpiroton	HMDB
Novopharm brand OF spironolactone	HMDB
Pharmafrid brand OF spironolactone	HMDB
Searle brand OF spironolactone	HMDB
Spirolang	HMDB
Spirospare	HMDB
Veroshpiron	HMDB
Verospiron	HMDB
Verospirone	HMDB
Von CT, spiro	HMDB
CT, Spiro von	HMDB

Predicted Properties

Property	Value	Source
Water Solubility	0.002 g/L	ALOGPS
logP	3.1	ALOGPS
logP	3.64	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	18.01	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	60.44 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	113.5 m³·mol⁻¹	ChemAxon
Polarizability	46.03 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C24H32O4S

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 Identifier

InChI=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 Key

LXMSZDCAJNLERA-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 Weight

416.573

Monoisotopic Molecular Weight

416.202130202

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.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroid lactones

Direct Parent

Spironolactones 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 Framework

Aliphatic heteropolycyclic compounds

External Descriptors

thioester (CHEBI:9241 )
3-oxo steroid (CHEBI:9241 )
methyl ketone (CHEBI:9241 )
oxaspiro compound (CHEBI:9241 )
steroid lactone (CHEBI:9241 )
Pregnane and derivatives [Fig] (C07310 )

Ontology

Physiological effect

Health effect:

Health condition:

Dizziness

Psychiatric disorders:

Confusion

Gastrointestinal disorders:

Observation:

Drowsiness

Disposition

Source:

Food

Extracellular

Tissue and substructures:

Hepatic tissue

Subcellular:

Biofluid and excreta:

Process

Naturally occurring process:

Biological process:

Biochemical process:

Chemical reaction:

Lipid peroxidation

Biochemical pathway:

Lipid metabolism pathway

Cellular process:

Cell signaling

Role

Biological role:

Molecular messenger:

Signaling molecule

Industrial application:

Pharmaceutical industry:

Pharmaceutical

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Not Available
Physical Description	Not Available
Mass Composition	Not Available
Melting Point	Not Available
Boiling Point	Not Available
Experimental Water Solubility	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Isoelectric point	Not Available
Charge	Not Available
Optical Rotation	Not Available
Spectroscopic UV Data	Not Available
Density	Not Available
Refractive Index	Not Available

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
EI-MS	Mass Spectrum (Electron Ionization)	splash10-0006-9836000000-9f600bd39c3b914c0b17	2014-09-20	View Spectrum
Predicted GC-MS	Latex, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0h2u-0109000000-b5dcae38bb499eaabba7	Spectrum
Predicted GC-MS	Latex, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Latex, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-014i-0000900000-5e2e1944e45fcef225d1	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-014i-0000900000-406c100eed5b6cdc3286	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - 15V, Positive	splash10-014i-0000900000-406c100eed5b6cdc3286	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 15V, Positive	splash10-014i-0000900000-5e2e1944e45fcef225d1	2021-09-20	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00or-0009200000-27849e6f24a460d7ac90	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-05mn-0129000000-5819587c9e746750f5c0	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-01tl-0192000000-6a35fab760c0aa732723	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00xr-0009200000-defcf21ed513948675a3	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-1009000000-ebe97ba9dd52376b449f	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9004000000-2eccefa334bd23b4cdc1	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-0002900000-f73d8e9df6c71e49d6eb	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0uy1-0569200000-db11732abcc12259a54d	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0ukc-4593000000-33eba50454259079f605	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0001900000-329d630008c4558a5ec5	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00xr-7009500000-69af52e904d20a0c7b9b	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00di-8009000000-ba8deb5a673f3bd4868e	2021-09-23	View Spectrum