ContaminantDB: Ginsenoside B2

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

Record Information

Version

1.0

Creation Date

2016-05-26 01:18:02 UTC

Update Date

2016-11-09 01:18:55 UTC

Accession Number

CHEM029635

Identification

Common Name

Ginsenoside B2

Class

Small Molecule

Description

Constituent of Panax ginseng (ginseng) and Panax japonicum (Japanese ginseng). Ginsenoside B2 is found in tea.

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Chikusetsusaponin ivc	HMDB
Ginsenoside re	HMDB

Chemical Formula

C₄₈H₈₂O₁₈

Average Molecular Mass

947.154 g/mol

Monoisotopic Mass

946.550 g/mol

CAS Registry Number

52286-59-6

IUPAC Name

2-[(2-{[5,16-dihydroxy-2,6,6,10,11-pentamethyl-14-(6-methyl-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hept-5-en-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-8-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-6-methyloxane-3,4,5-triol

Traditional Name

SMILES

CC1OC(OC2C(O)C(O)C(CO)OC2OC2CC3(C)C(CC(O)C4C(CCC34C)C(C)(CCC=C(C)C)OC3OC(CO)C(O)C(O)C3O)C3(C)CCC(O)C(C)(C)C23)C(O)C(O)C1O

InChI Identifier

InChI=1S/C48H82O18/c1-21(2)11-10-14-48(9,66-42-38(60)35(57)32(54)26(19-49)63-42)23-12-16-46(7)30(23)24(51)17-28-45(6)15-13-29(52)44(4,5)40(45)25(18-47(28,46)8)62-43-39(36(58)33(55)27(20-50)64-43)65-41-37(59)34(56)31(53)22(3)61-41/h11,22-43,49-60H,10,12-20H2,1-9H3

InChI Key

PWAOOJDMFUQOKB-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
3-hydroxysteroid
12-hydroxysteroid
Hydroxysteroid
Steroid
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
Alkyl glycoside
Disaccharide
Glycosyl compound
O-glycosyl compound
Fatty acyl
Oxane
Cyclic alcohol
Secondary alcohol
Organoheterocyclic compound
Acetal
Oxacycle
Polyol
Organooxygen compound
Alcohol
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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	0.81 g/L	ALOGPS
logP	0.6	ALOGPS
logP	-0.042	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	11.85	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	298.14 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	234.52 m³·mol⁻¹	ChemAxon
Polarizability	102.74 Å³	ChemAxon
Number of Rings	7	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
LC-MS/MS	LC-MS/MS Spectrum - 6V, Positive	splash10-0002-0300020009-165e6cc65a119bc81495	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 6V, Positive	splash10-0002-0300010109-a2cf2831898b0b5b0892	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 6V, Positive	splash10-0002-0300001009-c64b95b35c2b30f48290	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 6V, Negative	splash10-0002-0000003119-dc7a31ccd77743c6e158	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 6V, Positive	splash10-0002-0010000009-6da5506c80fe38427d49	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 6V, Positive	splash10-0002-0200000209-560f3fcaad80c828b79e	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 6V, Positive	splash10-03dr-3900000000-eb530eb1faaf1f568494	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 6V, Positive	splash10-0fvi-2900300000-9641c26717c290ed1ef1	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 6V, Positive	splash10-0002-0000003119-505bec58da66de01e443	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 6V, Positive	splash10-0w4r-3910201000-e6668ba9d2f93d7a1b3a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00c9-0100107916-2812c9e885afd7077dbf	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-009i-0200409500-b2743b9b946e2f31936f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-002r-1400709201-fd73d4ad595906405296	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00nb-2400007917-b80c56c6883503acda3a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-02u0-2900108702-f3c64a51970476ec5582	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-01w0-6700309000-18a025443d6d23c2703f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00kb-0000002903-b80a4cd5cafaf6dfb2d7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0fl1-2400308955-39d9e0c16dacdd53544f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0007-9100000110-c39f4e6c5f8a3a19ff41	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0000000239-78abb26dff53ee3a765d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0005-9300000584-0e4e186caa5a948a8718	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4r-9200002400-8e1300be25d2e74849ba	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