ChemFOnt: Showing chemical card for 16alpha, 17-epoxy gibberellin A12 (CFc000283545)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 03:36:55 UTC

Chemfont ID

CFc000283545

Molecule Identification

Common Name

16alpha, 17-epoxy gibberellin A12

Definition

16alpha, 17-epoxy gibberellin a12 is also known as 16α, 17-epoxy ga12. 16alpha, 17-epoxy gibberellin a12 is practically insoluble (in water) and a weakly acidic compound (based on its pKa). 16alpha, 17-epoxy gibberellin a12 can be found in a number of food items such as brassicas, cereals and cereal products, rosemary, and custard apple, which makes 16alpha, 17-epoxy gibberellin a12 a potential biomarker for the consumption of these food products.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
16a, 17-Epoxy gibberellin a12	Generator
16Α, 17-epoxy gibberellin a12	Generator
16α, 17-epoxy ga12	HMDB

Chemical Formula

C₂₀H₂₆O₅

Average Molecular Weight

346.424

Monoisotopic Molecular Weight

346.179121097

IUPAC Name

(1'R,2R,2'S,4'R,8'S,12'R)-4',8'-dimethylspiro[oxirane-2,13'-tetracyclo[10.2.1.0¹,⁹.0³,⁸]pentadecane]-2',4'-dicarboxylate

Traditional Name

(1'R,2R,2'S,4'R,8'S,12'R)-4',8'-dimethylspiro[oxirane-2,13'-tetracyclo[10.2.1.0¹,⁹.0³,⁸]pentadecane]-2',4'-dicarboxylate

CAS Registry Number

Not Available

SMILES

[H][C@@]12C[C@@]3(C[C@]11CO1)C([H])(CC2)[C@]1(C)CCC[C@@](C)(C([O-])=O)C1([H])[C@]3([H])C([O-])=O

InChI Identifier

InChI=1S/C20H28O5/c1-17-6-3-7-18(2,16(23)24)14(17)13(15(21)22)19-8-11(4-5-12(17)19)20(9-19)10-25-20/h11-14H,3-10H2,1-2H3,(H,21,22)(H,23,24)/p-2/t11-,12?,13-,14?,17+,18-,19-,20+/m1/s1

InChI Key

HURSLIFUDKOZCY-OSBQAZNLSA-L

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as c20-gibberellin 6-carboxylic acids. These are c20-gibberellins with a carboxyl group at the 6-position.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

C20-gibberellin 6-carboxylic acids

Alternative Parents

Substituents

Gibberellane-6-carboxylic acid
Dicarboxylic acid or derivatives
Carboxylic acid derivative
Carboxylic acid
Dialkyl ether
Oxirane
Ether
Organoheterocyclic compound
Oxacycle
Organooxygen compound
Organic oxygen compound
Organic oxide
Carbonyl group
Hydrocarbon derivative
Organic anion
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.02 g/L	ALOGPS
logP	2.78	ALOGPS
logP	2.73	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	4.05	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	92.79 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	110.61 m³·mol⁻¹	ChemAxon
Polarizability	36.1 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

External Links

HMDB ID

HMDB0304029

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB030273

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

46173115

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 16alpha, 17-epoxy gibberellin A12 (CFc000283545)

MOL for CFc000283545 (16alpha, 17-epoxy gibberellin A12)

3D MOL for CFc000283545 (16alpha, 17-epoxy gibberellin A12)

3D SDF for CFc000283545 (16alpha, 17-epoxy gibberellin A12)

3D-SDF for CFc000283545 (16alpha, 17-epoxy gibberellin A12)

PDB for CFc000283545 (16alpha, 17-epoxy gibberellin A12)

3D PDB for CFc000283545 (16alpha, 17-epoxy gibberellin A12)

SMILES for CFc000283545 (16alpha, 17-epoxy gibberellin A12)

INCHI for CFc000283545 (16alpha, 17-epoxy gibberellin A12)

Structure for CFc000283545 (16alpha, 17-epoxy gibberellin A12)

3D Structure for CFc000283545 (16alpha, 17-epoxy gibberellin A12)