ChemFOnt: Showing chemical card for 2,3,4,7,8,9,15,22,23,33-decahydroxy-14-(hydroxymethyl)-13,25,32,35-tetraoxaoctacyclo[14.13.3.3¹⁷,²⁶.0⁵,³⁰.0⁶,¹¹.0¹⁸,²⁶.0¹⁹,²⁴.0²⁹,³³]pentatriaconta-1,3,5(30),6,8,10,19(24),20,22-nonaene-12,27,28,31,34-pentone (CFc000115109)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:36:33 UTC

Chemfont ID

CFc000115109

Molecule Identification

Common Name

Definition

2,3,4,7,8,9,15,22,23,33-decahydroxy-14-(hydroxymethyl)-13,25,32,35-tetraoxaoctacyclo[14.13.3.3¹⁷,²⁶.0⁵,³⁰.0⁶,¹¹.0¹⁸,²⁶.0¹⁹,²⁴.0²⁹,³³]pentatriaconta-1,3,5(30),6,8,10,19(24),20,22-nonaene-12,27,28,31,34-pentone is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 2,3,4,7,8,9,15,22,23,33-decahydroxy-14-(hydroxymethyl)-12,27,28,31,34-pentaoxo-13,25,32,35-tetraoxaoctacyclo[14.13.3.3¹⁷,²⁶.0⁵,³⁰.0⁶,¹¹.0¹⁸,²⁶.0¹⁹,²⁴.0²⁹,³³]pentatriaconta-1,3,5(30),6,8,10,19(24),20,22-nonaene-20-carboxylic acid. It is generated by Decarboxylase enzyme via a decarboxylation-of-fused-benzene reaction. This decarboxylation-of-fused-benzene occurs in human gut microbiota.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₃₂H₂₂O₂₀

Average Molecular Weight

726.508

Monoisotopic Molecular Weight

726.070443108

IUPAC Name

2,3,4,7,8,9,15,22,23,33-decahydroxy-14-(hydroxymethyl)-13,25,32,35-tetraoxaoctacyclo[14.13.3.3^{17,26}.0^{5,30}.0^{6,11}.0^{18,26}.0^{19,24}.0^{29,33}]pentatriaconta-1,3,5(30),6,8,10,19(24),20,22-nonaene-12,27,28,31,34-pentone

Traditional Name

CAS Registry Number

None

SMILES

OCC1OC(=O)C2=CC(O)=C(O)C(O)=C2C2=C3C(C4C(=O)C(=O)C56OC7=C(C=CC(O)=C7O)C5C(OC(=O)C46O)C(OC3=O)C1O)=C(O)C(O)=C2O

InChI Identifier

InChI=1S/C32H22O20/c33-4-9-18(38)26-25-14-5-1-2-7(34)17(37)24(5)52-32(14)27(44)22(42)15(31(32,48)30(47)51-25)13-12(29(46)50-26)11(20(40)23(43)21(13)41)10-6(28(45)49-9)3-8(35)16(36)19(10)39/h1-3,9,14-15,18,25-26,33-41,43,48H,4H2

InChI Key

ZHHKEBZDPNIZEO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1-benzopyrans. These are organic aromatic compounds that 1-benzopyran, a bicyclic compound made up of a benzene ring fused to a pyran, so that the oxygen atom is at the 1-position.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

1-benzopyrans

Alternative Parents

Substituents

1-benzopyran
Fatty alcohol
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Benzenoid
Fatty acyl
Carboxylic acid derivative
Carboxylic acid
Ether
Monocarboxylic acid or derivatives
Oxacycle
Organic oxide
Organic oxygen compound
Carbonyl group
Organooxygen compound
Primary alcohol
Hydrocarbon derivative
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0134700)

Plant

Plant (HMDB: HMDB0134700)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	30.8 g/L	ALOGPS
logP	1.74	ALOGPS
logP	-0.093	ChemAxon
logS	-1.4	ALOGPS
pKa (Strongest Acidic)	0.75	ChemAxon
pKa (Strongest Basic)	-5.4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	344.8 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	160.59 m³·mol⁻¹	ChemAxon
Polarizability	64.51 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0134700

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

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

131838407

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2,3,4,7,8,9,15,22,23,33-decahydroxy-14-(hydroxymethyl)-13,25,32,35-tetraoxaoctacyclo[14.13.3.3¹⁷,²⁶.0⁵,³⁰.0⁶,¹¹.0¹⁸,²⁶.0¹⁹,²⁴.0²⁹,³³]pentatriaconta-1,3,5(30),6,8,10,19(24),20,22-nonaene-12,27,28,31,34-pentone (CFc000115109)

MOL for CFc000115109 (2,3,4,7,8,9,15,22,23,33-decahydroxy-14-(hydroxymethyl)-13,25,32,35-tetraoxaoctacyclo[14.13.3.3¹⁷,²⁶.0⁵,³⁰.0⁶,¹¹.0¹⁸,²⁶.0¹⁹,²⁴.0²⁹,³³]pentatriaconta-1,3,5(30),6,8,10,19(24),20,22-nonaene-12,27,28,31,34-pentone)

3D MOL for CFc000115109 (2,3,4,7,8,9,15,22,23,33-decahydroxy-14-(hydroxymethyl)-13,25,32,35-tetraoxaoctacyclo[14.13.3.3¹⁷,²⁶.0⁵,³⁰.0⁶,¹¹.0¹⁸,²⁶.0¹⁹,²⁴.0²⁹,³³]pentatriaconta-1,3,5(30),6,8,10,19(24),20,22-nonaene-12,27,28,31,34-pentone)

3D SDF for CFc000115109 (2,3,4,7,8,9,15,22,23,33-decahydroxy-14-(hydroxymethyl)-13,25,32,35-tetraoxaoctacyclo[14.13.3.3¹⁷,²⁶.0⁵,³⁰.0⁶,¹¹.0¹⁸,²⁶.0¹⁹,²⁴.0²⁹,³³]pentatriaconta-1,3,5(30),6,8,10,19(24),20,22-nonaene-12,27,28,31,34-pentone)

3D-SDF for CFc000115109 (2,3,4,7,8,9,15,22,23,33-decahydroxy-14-(hydroxymethyl)-13,25,32,35-tetraoxaoctacyclo[14.13.3.3¹⁷,²⁶.0⁵,³⁰.0⁶,¹¹.0¹⁸,²⁶.0¹⁹,²⁴.0²⁹,³³]pentatriaconta-1,3,5(30),6,8,10,19(24),20,22-nonaene-12,27,28,31,34-pentone)

PDB for CFc000115109 (2,3,4,7,8,9,15,22,23,33-decahydroxy-14-(hydroxymethyl)-13,25,32,35-tetraoxaoctacyclo[14.13.3.3¹⁷,²⁶.0⁵,³⁰.0⁶,¹¹.0¹⁸,²⁶.0¹⁹,²⁴.0²⁹,³³]pentatriaconta-1,3,5(30),6,8,10,19(24),20,22-nonaene-12,27,28,31,34-pentone)

3D PDB for CFc000115109 (2,3,4,7,8,9,15,22,23,33-decahydroxy-14-(hydroxymethyl)-13,25,32,35-tetraoxaoctacyclo[14.13.3.3¹⁷,²⁶.0⁵,³⁰.0⁶,¹¹.0¹⁸,²⁶.0¹⁹,²⁴.0²⁹,³³]pentatriaconta-1,3,5(30),6,8,10,19(24),20,22-nonaene-12,27,28,31,34-pentone)

SMILES for CFc000115109 (2,3,4,7,8,9,15,22,23,33-decahydroxy-14-(hydroxymethyl)-13,25,32,35-tetraoxaoctacyclo[14.13.3.3¹⁷,²⁶.0⁵,³⁰.0⁶,¹¹.0¹⁸,²⁶.0¹⁹,²⁴.0²⁹,³³]pentatriaconta-1,3,5(30),6,8,10,19(24),20,22-nonaene-12,27,28,31,34-pentone)

INCHI for CFc000115109 (2,3,4,7,8,9,15,22,23,33-decahydroxy-14-(hydroxymethyl)-13,25,32,35-tetraoxaoctacyclo[14.13.3.3¹⁷,²⁶.0⁵,³⁰.0⁶,¹¹.0¹⁸,²⁶.0¹⁹,²⁴.0²⁹,³³]pentatriaconta-1,3,5(30),6,8,10,19(24),20,22-nonaene-12,27,28,31,34-pentone)

Structure for CFc000115109 (2,3,4,7,8,9,15,22,23,33-decahydroxy-14-(hydroxymethyl)-13,25,32,35-tetraoxaoctacyclo[14.13.3.3¹⁷,²⁶.0⁵,³⁰.0⁶,¹¹.0¹⁸,²⁶.0¹⁹,²⁴.0²⁹,³³]pentatriaconta-1,3,5(30),6,8,10,19(24),20,22-nonaene-12,27,28,31,34-pentone)

3D Structure for CFc000115109 (2,3,4,7,8,9,15,22,23,33-decahydroxy-14-(hydroxymethyl)-13,25,32,35-tetraoxaoctacyclo[14.13.3.3¹⁷,²⁶.0⁵,³⁰.0⁶,¹¹.0¹⁸,²⁶.0¹⁹,²⁴.0²⁹,³³]pentatriaconta-1,3,5(30),6,8,10,19(24),20,22-nonaene-12,27,28,31,34-pentone)