ContaminantDB: Fevicordin B 2-gentiobioside

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-26 01:00:43 UTC

Update Date

2016-11-09 01:18:50 UTC

Accession Number

CHEM029209

Identification

Common Name

Fevicordin B 2-gentiobioside

Class

Small Molecule

Description

Fevicordin B 2-gentiobioside is found in fruits. Fevicordin B 2-gentiobioside is a constituent of Cyclanthera pedata (achoccha).

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
6-(5,13-Dihydroxy-1,6,11,15-tetramethyl-17-oxo-4-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2,4,6-trien-14-yl)-6-hydroxy-2-methyl-5-oxoheptan-2-yl acetic acid	HMDB

Chemical Formula

C₄₃H₆₄O₁₈

Average Molecular Mass

868.958 g/mol

Monoisotopic Mass

868.409 g/mol

CAS Registry Number

151589-22-9

IUPAC Name

6-(5,13-dihydroxy-1,6,11,15-tetramethyl-17-oxo-4-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2,4,6-trien-14-yl)-6-hydroxy-2-methyl-5-oxoheptan-2-yl acetate

Traditional Name

SMILES

CC(=O)OC(C)(C)CCC(=O)C(C)(O)C1C(O)CC2(C)C3CCC4=C(C)C(O)=C(OC5OC(COC6OC(CO)C(O)C(O)C6O)C(O)C(O)C5O)C=C4C3(C)C(=O)CC12C

InChI Identifier

InChI=1S/C43H64O18/c1-18-20-9-10-26-40(5)14-22(46)36(43(8,56)27(47)11-12-39(3,4)61-19(2)45)41(40,6)15-28(48)42(26,7)21(20)13-23(29(18)49)58-38-35(55)33(53)31(51)25(60-38)17-57-37-34(54)32(52)30(50)24(16-44)59-37/h13,22,24-26,30-38,44,46,49-56H,9-12,14-17H2,1-8H3

InChI Key

VZFXZQQZJZPIGO-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroidal glycosides

Direct Parent

Steroidal glycosides

Alternative Parents

Substituents

Steroidal glycoside
22-oxosteroid
21-oxosteroid
Steroid ester
20-hydroxysteroid
3-hydroxysteroid
Oxosteroid
11-oxosteroid
16-hydroxysteroid
Hydroxysteroid
Phenolic glycoside
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
Phenanthrene
Alkyl glycoside
O-glycosyl compound
Disaccharide
Glycosyl compound
Tetralin
Acyloin
Fatty acyl
Benzenoid
Oxane
Alpha-hydroxy ketone
Cyclic alcohol
Tertiary alcohol
Secondary alcohol
Ketone
Carboxylic acid ester
Monocarboxylic acid or derivatives
Polyol
Carboxylic acid derivative
Organoheterocyclic compound
Oxacycle
Acetal
Carbonyl group
Organic oxygen compound
Organooxygen compound
Primary alcohol
Hydrocarbon derivative
Organic oxide
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.68 g/L	ALOGPS
logP	1.36	ALOGPS
logP	-0.038	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	10.23	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	299.66 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	211.04 m³·mol⁻¹	ChemAxon
Polarizability	90.08 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	0	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0ufs-0001051090-61f043edd91c8c18e0d7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-002v-0303691130-8c8d078b0ecac59ea886	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0f7a-2418290020-7d5b68cb85667c3510ca	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-05ot-6731031190-f3b6ae88b6fcc5d55187	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a6v-5911041020-b4300bff87586680def5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052f-9212260000-e562f23ceab79e74af9b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-052f-1200103970-a53a5358c65d35e8b35f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-9600003360-a9002311453702e9eba7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014i-9400012110-4aa68c04afad7da44725	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0000000190-d4b7cd14644d9a5248e4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-9000000020-e62b5c6e9490e04f3bc6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9010104550-b24598ad8e4385183f1c	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum