ChemFOnt: Showing chemical card for Melitric acid B (CFc000021551)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:13:24 UTC

Chemfont ID

CFc000021551

Molecule Identification

Common Name

Melitric acid B

Definition

Melitric acid B is found in herbs and spices. Melitric acid B is a constituent of Melissa officinalis (lemon balm).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Melitrate b	Generator
3-(3,4-Dihydroxyphenyl)-2-{[(2E)-3-[(2Z)-2-[(3,4-dihydroxyphenyl)methylidene]-3-oxo-2,3-dihydro-1,4-benzodioxin-6-yl]prop-2-enoyl]oxy}propanoate	HMDB

Chemical Formula

C₂₇H₂₀O₁₁

Average Molecular Weight

520.4411

Monoisotopic Molecular Weight

520.100561482

IUPAC Name

3-(3,4-dihydroxyphenyl)-2-{[(2E)-3-[(2Z)-2-[(3,4-dihydroxyphenyl)methylidene]-3-oxo-2,3-dihydro-1,4-benzodioxin-6-yl]prop-2-enoyl]oxy}propanoic acid

Traditional Name

3-(3,4-dihydroxyphenyl)-2-{[(2E)-3-[(2Z)-2-[(3,4-dihydroxyphenyl)methylidene]-3-oxo-1,4-benzodioxin-6-yl]prop-2-enoyl]oxy}propanoic acid

CAS Registry Number

153765-46-9

SMILES

OC(=O)C(CC1=CC(O)=C(O)C=C1)OC(=O)\C=C\C1=CC2=C(O\C(=C/C3=CC(O)=C(O)C=C3)C(=O)O2)C=C1

InChI Identifier

InChI=1S/C27H20O11/c28-17-5-1-15(9-19(17)30)12-23(26(33)34)37-25(32)8-4-14-3-7-21-22(11-14)38-27(35)24(36-21)13-16-2-6-18(29)20(31)10-16/h1-11,13,23,28-31H,12H2,(H,33,34)/b8-4+,24-13-

InChI Key

QKDZPQYDQYXJCV-YIZZYABDSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as coumaric acids and derivatives. These are aromatic compounds containing Aromatic compounds containing a cinnamic acid moiety (or a derivative thereof) hydroxylated at the C2 (ortho-), C3 (meta-), or C4 (para-) carbon atom of the benzene ring.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Cinnamic acids and derivatives

Sub Class

Hydroxycinnamic acids and derivatives

Direct Parent

Coumaric acids and derivatives

Alternative Parents

Substituents

Coumaric acid or derivatives
3-phenylpropanoic-acid
Benzo-1,4-dioxane
Benzodioxane
Tricarboxylic acid or derivatives
Catechol
Styrene
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Fatty acid ester
Phenol
Monocyclic benzene moiety
Fatty acyl
Benzenoid
Para-dioxin
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Lactone
Carboxylic acid derivative
Oxacycle
Carboxylic acid
Organoheterocyclic compound
Carbonyl group
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0040680)
Cell membrane (HMDB: HMDB0040680)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040680)

Source

Exogenous

Exogenous (HMDB: HMDB0040680)

Food

Food (HMDB: HMDB0040680)

Tea

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Endogenous

Plant

Plant (HMDB: HMDB0040680)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0040680)

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.0056 g/L	ALOGPS
logP	3.99	ALOGPS
logP	4.52	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	3.05	ChemAxon
pKa (Strongest Basic)	-5.5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	180.05 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	132.67 m³·mol⁻¹	ChemAxon
Polarizability	50.81 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0040680

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB020478

KNApSAcK ID

Not Available

Chemspider ID

35015000

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752903

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Melitric acid B (CFc000021551)

MOL for CFc000021551 (Melitric acid B)

3D MOL for CFc000021551 (Melitric acid B)

3D SDF for CFc000021551 (Melitric acid B)

3D-SDF for CFc000021551 (Melitric acid B)

PDB for CFc000021551 (Melitric acid B)

3D PDB for CFc000021551 (Melitric acid B)

SMILES for CFc000021551 (Melitric acid B)

INCHI for CFc000021551 (Melitric acid B)

Structure for CFc000021551 (Melitric acid B)

3D Structure for CFc000021551 (Melitric acid B)