Showing Compound (S)-Nerolidol 3-O-[a-L-Rhamnopyranosyl-(1->4)-a-L-rhamnopyranosyl-(1->2)-[a-L-rhamnopyranosyl-(1->6)]-b-D-glucopyranoside] (FDB020672)

Record Information

Version

1.0

Creation date

2010-04-08 22:15:11 UTC

Update date

2019-11-26 03:19:17 UTC

Primary ID

FDB020672

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

(S)-Nerolidol 3-O-[a-L-Rhamnopyranosyl-(1->4)-a-L-rhamnopyranosyl-(1->2)-[a-L-rhamnopyranosyl-(1->6)]-b-D-glucopyranoside]

Description

(S)-Nerolidol 3-O-[a-L-Rhamnopyranosyl-(1->4)-a-L-rhamnopyranosyl-(1->2)-[a-L-rhamnopyranosyl-(1->6)]-b-D-glucopyranoside] belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds (S)-Nerolidol 3-O-[a-L-Rhamnopyranosyl-(1->4)-a-L-rhamnopyranosyl-(1->2)-[a-L-rhamnopyranosyl-(1->6)]-b-D-glucopyranoside] has been detected, but not quantified in, fruits. This could make (S)-nerolidol 3-O-[a-L-rhamnopyranosyl-(1->4)-a-L-rhamnopyranosyl-(1->2)-[a-L-rhamnopyranosyl-(1->6)]-b-D-glucopyranoside] a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on (S)-Nerolidol 3-O-[a-L-Rhamnopyranosyl-(1->4)-a-L-rhamnopyranosyl-(1->2)-[a-L-rhamnopyranosyl-(1->6)]-b-D-glucopyranoside].

CAS Number

130466-32-9

Structure

MOL SDF PDB SMILES InChI

Synonyms

Predicted Properties

Property	Value	Source
Water Solubility	1.69 g/L	ALOGPS
logP	0.81	ALOGPS
logP	0.36	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	11.75	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	276.14 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	199.03 m³·mol⁻¹	ChemAxon
Polarizability	86.03 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Chemical Formula

C39H66O18

IUPAC name

2-{[5-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-3,4-dihydroxy-6-{[(6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]oxy}oxan-2-yl]methoxy}-6-methyloxane-3,4,5-triol

InChI Identifier

InChI=1S/C39H66O18/c1-9-39(8,15-11-14-18(4)13-10-12-17(2)3)57-38-34(28(45)25(42)22(54-38)16-50-35-30(47)26(43)23(40)19(5)51-35)56-37-32(49)29(46)33(21(7)53-37)55-36-31(48)27(44)24(41)20(6)52-36/h9,12,14,19-38,40-49H,1,10-11,13,15-16H2,2-8H3/b18-14+

InChI Key

RTDSIIMUYUALQO-NBVRZTHBSA-N

Isomeric SMILES

CC1OC(OCC2OC(OC(C)(CC\C=C(/C)CCC=C(C)C)C=C)C(OC3OC(C)C(OC4OC(C)C(O)C(O)C4O)C(O)C3O)C(O)C2O)C(O)C(O)C1O

Average Molecular Weight

822.9305

Monoisotopic Molecular Weight

822.424915308

Classification

Description

Belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Oligosaccharides

Alternative Parents

Substituents

Oligosaccharide
Fatty acyl glycoside
Sesquiterpenoid
Farsesane sesquiterpenoid
Alkyl glycoside
O-glycosyl compound
Glycosyl compound
Oxane
Fatty acyl
Secondary alcohol
Polyol
Acetal
Organoheterocyclic compound
Oxacycle
Alcohol
Hydrocarbon derivative
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Food

Biological:

Plant

Biological location:

Subcellular:

Cytoplasm

Cell and elements:

Extracellular

Role

Industrial application:

Biological role:

Nutrient

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Not Available
Charge	Not Available
Density	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	C 56.92%; H 8.08%; O 35.00%	DFC
Melting Point	Not Available
Optical Rotation	[a]25D -50 (c, 1 in MeOH)	DFC

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	(S)-Nerolidol 3-O-[a-L-Rhamnopyranosyl-(1->4)-a-L-rhamnopyranosyl-(1->2)-[a-L-rhamnopyranosyl-(1->6)]-b-D-glucopyranoside], TMS_1_1, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	(S)-Nerolidol 3-O-[a-L-Rhamnopyranosyl-(1->4)-a-L-rhamnopyranosyl-(1->2)-[a-L-rhamnopyranosyl-(1->6)]-b-D-glucopyranoside], TMS_1_2, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	(S)-Nerolidol 3-O-[a-L-Rhamnopyranosyl-(1->4)-a-L-rhamnopyranosyl-(1->2)-[a-L-rhamnopyranosyl-(1->6)]-b-D-glucopyranoside], TMS_1_3, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	(S)-Nerolidol 3-O-[a-L-Rhamnopyranosyl-(1->4)-a-L-rhamnopyranosyl-(1->2)-[a-L-rhamnopyranosyl-(1->6)]-b-D-glucopyranoside], TMS_1_4, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	(S)-Nerolidol 3-O-[a-L-Rhamnopyranosyl-(1->4)-a-L-rhamnopyranosyl-(1->2)-[a-L-rhamnopyranosyl-(1->6)]-b-D-glucopyranoside], TMS_1_5, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	(S)-Nerolidol 3-O-[a-L-Rhamnopyranosyl-(1->4)-a-L-rhamnopyranosyl-(1->2)-[a-L-rhamnopyranosyl-(1->6)]-b-D-glucopyranoside], TMS_1_6, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	(S)-Nerolidol 3-O-[a-L-Rhamnopyranosyl-(1->4)-a-L-rhamnopyranosyl-(1->2)-[a-L-rhamnopyranosyl-(1->6)]-b-D-glucopyranoside], TMS_1_7, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	(S)-Nerolidol 3-O-[a-L-Rhamnopyranosyl-(1->4)-a-L-rhamnopyranosyl-(1->2)-[a-L-rhamnopyranosyl-(1->6)]-b-D-glucopyranoside], TMS_1_8, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	(S)-Nerolidol 3-O-[a-L-Rhamnopyranosyl-(1->4)-a-L-rhamnopyranosyl-(1->2)-[a-L-rhamnopyranosyl-(1->6)]-b-D-glucopyranoside], TMS_1_9, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	(S)-Nerolidol 3-O-[a-L-Rhamnopyranosyl-(1->4)-a-L-rhamnopyranosyl-(1->2)-[a-L-rhamnopyranosyl-(1->6)]-b-D-glucopyranoside], TMS_1_10, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0ab9-0291065050-b839b0ed36e0f075cf34	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-05gi-0493052000-2f6a32fb69fb12a5cead	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-05g0-1962041010-f6ff3caab77cbfd31e16	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0fk9-2291152140-261448512630b870b353	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0229-2592043010-05917795e8e9178bfa7a	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0229-1591110000-8fdd8bad937ee7cd5ed0	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00ea-5900000010-e98392a6f3d6bb42019e	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0089-9810021010-9c9ccdb34b97446a2af3	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-003u-9200000000-31abe0be8ec20fd69d31	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0100002490-d1859f3da561a9814c66	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03kd-7300026930-763e78d6f0e8867e44fc	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-08i3-9611083200-3156cff6e722c79b29a4	2021-09-25	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

Not Available

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

Not Available

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB40847

CRC / DFC (Dictionary of Food Compounds) ID

JPX01-F:MWV41-L

EAFUS ID

Not Available

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

Not Available

SuperScent ID

Not Available

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

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Food	Content Range	Average	Reference

Processing...

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Not Available

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

Showing Compound (S)-Nerolidol 3-O-[a-L-Rhamnopyranosyl-(1->4)-a-L-rhamnopyranosyl-(1->2)-[a-L-rhamnopyranosyl-(1->6)]-b-D-glucopyranoside] (FDB020672)

Structure for FDB020672 ((S)-Nerolidol 3-O-[a-L-Rhamnopyranosyl-(1->4)-a-L-rhamnopyranosyl-(1->2)-[a-L-rhamnopyranosyl-(1->6)]-b-D-glucopyranoside])