ContaminantDB: RUTIN

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References Targets (2)XML

Record Information

Version

1.0

Creation Date

2016-05-19 02:25:36 UTC

Update Date

2026-05-14 17:13:19 UTC

Accession Number

CHEM007436

Identification

Common Name

RUTIN

Class

Small Molecule

Description

A rutinoside that is quercetin with the hydroxy group at position C-3 substituted with glucose and rhamnose sugar groups.

Contaminant Sources

Cosmetic Chemicals
EAFUS Chemicals
FooDB Chemicals
STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

PFAS
Phytotoxin

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
3-[[6-O-(6-Deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl]oxy]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-1-benzopyran-4-one	ChEBI
3-Rhamnoglucosylquercetin	ChEBI
3-Rutinosyl quercetin	ChEBI
Phytomelin	ChEBI
Quercetin 3-rutinoside	ChEBI
Quercetin-3-rutinoside	ChEBI
Rutoside	ChEBI
Venoruton	Kegg
3-[[6-O-(6-Deoxy-a-L-mannopyranosyl)-b-D-glucopyranosyl]oxy]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-1-benzopyran-4-one	Generator
3-[[6-O-(6-Deoxy-α-L-mannopyranosyl)-β-D-glucopyranosyl]oxy]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-1-benzopyran-4-one	Generator
3-Rhamnosyl-glucosyl quercetin	MeSH
Quercetin 3 rutinoside	MeSH
Quercetin, 3-rhamnosyl-glucosyl	MeSH
3,3',4',5,7-Pentahydroxyflavone-3-rutinoside	HMDB
3-Rhamnoglucoside OF 3,3',4',5,7-pentahydroxyflavone	HMDB
beta-Quercetin-3-rutinoside	HMDB
Bioflavonoid	HMDB
Birutan	HMDB
Birutan forte	HMDB
Birutin	HMDB
Eldrin	HMDB
Globulariacitrin	HMDB
Globularicitrin	HMDB
Ilixanthin	HMDB
Melin	HMDB
Myrticolorin	HMDB
Neoisorutin	HMDB
Osyritrin	HMDB
Oxyritin	HMDB
Paliuroside	HMDB
Quercetin 3-O-beta-D-rutinoside	HMDB
Quercetin 3-O-beta-delta-rutinoside	HMDB
Quercetin 3-O-rutinoside	HMDB
Quercetin 3-rhamnoglucoside	HMDB
Quercetin rhamnoglucosine	HMDB
Quercetin-3beta-rutinoside	HMDB
Quercetol 3-rhamnoglucoside	HMDB
Quercitin 3-rutinoside	HMDB
RUT	HMDB
Rutabion	HMDB
Rutin trihydrate	HMDB
Rutine	HMDB
Rutinic acid	HMDB
Rutinion acid	HMDB
Rutinum	HMDB
Rutosid	HMDB
Rutosido	HMDB
Rutosidum	HMDB
Rutozyd	HMDB
Sophorin	HMDB
Tanrutin	HMDB
Violaquercitrin	HMDB
Vitamin P	HMDB
Rutin	KEGG
3,3',4',5,7-Pentahydroxyflavone 3-O-rutinoside	PhytoBank
3,3’,4’,5,7-Pentahydroxyflavone 3-O-rutinoside	PhytoBank
3,3',4',5,7-Pentahydroxyflavone 3-rutinoside	PhytoBank
3,3’,4’,5,7-Pentahydroxyflavone 3-rutinoside	PhytoBank
3-O-Rutinosylquercetin	PhytoBank
3-Rutinosylquercetin	PhytoBank
5,7,3',4'-Tetrahydroxyflavonol-3-O-rutinoside	PhytoBank
5,7,3’,4’-Tetrahydroxyflavonol-3-O-rutinoside	PhytoBank
Ilixathin	PhytoBank
Myrticalorin	PhytoBank
Myticolorin	PhytoBank
Quercetin 3-(6-O-alpha-L-rhamnopyranosyl-beta-D-glucopyranoside)	PhytoBank
Quercetin 3-(6-O-α-L-rhamnopyranosyl-β-D-glucopyranoside)	PhytoBank
Quercetin 6-O-alpha-L-rhamnosyl-beta-D-glucoside	PhytoBank
Quercetin 6-O-α-L-rhamnosyl-β-D-glucoside	PhytoBank
Quercetin-3-O-[alpha-L-rhamnopyranosyl-(1->6)-beta-D-glucopyranoside]	PhytoBank
Quercetin-3-O-[α-L-rhamnopyranosyl-(1→6)-β-D-glucopyranoside]	PhytoBank
Quercetin 3-O-alpha-L-rhamnopyranosyl-(1->6)-beta-D-glucopyranoside	PhytoBank
Quercetin 3-O-α-L-rhamnopyranosyl-(1→6)-β-D-glucopyranoside	PhytoBank
Quercetin 3-O-alpha-L-rhamnopyranosyl-beta-D-glucopyranoside	PhytoBank
Quercetin 3-O-α-L-rhamnopyranosyl-β-D-glucopyranoside	PhytoBank
Quercetin 3-O-alpha-rhamnopyranosyl(1''->6')-beta-D-glucopyranoside	PhytoBank
Quercetin 3-O-α-rhamnopyranosyl(1''→6')-β-D-glucopyranoside	PhytoBank
Quercetin 3-O-α-rhamnopyranosyl(1’’→6’)-β-D-glucopyranoside	PhytoBank
Quercetin 3-O-alpha-rhamnopyranosyl(1->6)-beta-glucopyranoside	PhytoBank
Quercetin 3-O-α-rhamnopyranosyl(1→6)-β-glucopyranoside	PhytoBank
Quercetin 3-O-alpha-rhamnopyranosyl-(1'''->6'')-beta-glucopyranoside	PhytoBank
Quercetin 3-O-α-rhamnopyranosyl-(1'''→6'')-β-glucopyranoside	PhytoBank
Quercetin 3-O-α-rhamnopyranosyl-(1’’’→6’’)-β-glucopyranoside	PhytoBank
Quercetin 3-O-beta-D-(6''-O-alpha-L-rhamnopyranosyl)glucopyranoside	PhytoBank
Quercetin 3-O-β-D-(6''-O-α-L-rhamnopyranosyl)glucopyranoside	PhytoBank
Quercetin 3-O-β-D-(6’’-O-α-L-rhamnopyranosyl)glucopyranoside	PhytoBank
Quercetin 3-O-β-D-rutinoside	PhytoBank
Quercetin 3-O-beta-rutinoside	PhytoBank
Quercetin 3-O-β-rutinoside	PhytoBank
Quercetin 3-beta-rutinoside	PhytoBank
Quercetin 3-β-rutinoside	PhytoBank
Quercetin-3-O-[alpha-L-rhamnopyranosyl-(1→6)-beta-D-glucopyranoside]	PhytoBank
Quercetin 3-O-alpha-L-rhamnopyranosyl-(1→6)-beta-D-glucopyranoside	PhytoBank
Quercetin 3-O-alpha-rhamnopyranosyl(1''→6')-beta-D-glucopyranoside	PhytoBank
Quercetin 3-O-alpha-rhamnopyranosyl(1→6)-beta-glucopyranoside	PhytoBank
Quercetin 3-O-alpha-rhamnopyranosyl-(1'''→6'')-beta-glucopyranoside	PhytoBank
Quercetin rutinoside	PhytoBank
Rutozid	PhytoBank
Violaquercetrin	PhytoBank

Chemical Formula

C₂₇H₃₀O₁₆

Average Molecular Mass

610.518 g/mol

Monoisotopic Mass

610.153 g/mol

CAS Registry Number

153-18-4

IUPAC Name

2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4H-chromen-4-one

Traditional Name

troxerutin

SMILES

C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC(O)=C(O)C=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1

InChI Key

IKGXIBQEEMLURG-NVPNHPEKSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-3-O-glycosides

Alternative Parents

Substituents

Flavonoid-3-o-glycoside
Hydroxyflavonoid
Flavone
3'-hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
O-glycosyl compound
Glycosyl compound
Disaccharide
Chromone
1-benzopyran
Benzopyran
Catechol
1-hydroxy-2-unsubstituted benzenoid
Phenol
1-hydroxy-4-unsubstituted benzenoid
Pyranone
Monocyclic benzene moiety
Benzenoid
Pyran
Oxane
Vinylogous acid
Heteroaromatic compound
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Acetal
Polyol
Organic oxide
Organic oxygen compound
Alcohol
Hydrocarbon derivative
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

rutinoside (CHEBI:28527 )
disaccharide derivative (CHEBI:28527 )
tetrahydroxyflavone (CHEBI:28527 )
quercetin O-glucoside (CHEBI:28527 )
flavonols (C05625 )

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	3.54 g/L	ALOGPS
logP	0.15	ALOGPS
logP	-0.87	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	6.37	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	265.52 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	140.15 m³·mol⁻¹	ChemAxon
Polarizability	57.08 Å³	ChemAxon
Number of Rings	5	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 GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-052p-7581190000-d9593c696e6c6e2454ed	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_2) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_3) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_4) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_5) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_6) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_7) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_8) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_9) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_10) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_1) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_2) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_3) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_4) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_5) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_6) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_7) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_8) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_9) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_10) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_11) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_12) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_13) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_14) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)	splash10-03di-0000009000-a6b8403579a83c69506b	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)	splash10-03di-0002009000-ffacf122369038644c02	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)	splash10-0w29-5009015000-f74826ba5205775d12b8	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) 5V, Positive	splash10-03di-0003109000-85542c3510756d258e11	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITTOF (LCMS-IT-TOF) , Positive	splash10-0ik9-0008109000-f0d08078ad4b887cce0d	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITTOF (LCMS-IT-TOF) , Negative	splash10-0a4i-0000009000-f07697affe03ff93dad3	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITTOF (LCMS-IT-TOF) , Positive	splash10-0udi-0009000000-1b117e308c1ab00aa4a7	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - ESI-TOF , Negative	splash10-0a4i-0000009000-270308e3f77a0404dea8	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - ESI-TOF 10V, Negative	splash10-0a4i-0010009000-f94b0edacf4c3bc9c9e3	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - ESI-TOF 40V, Negative	splash10-0udi-0049001000-8327d9d15b0d22a0c968	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - ESI-TOF , Negative	splash10-0a4i-0000009000-270308e3f77a0404dea8	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - ESI-TOF 10V, Negative	splash10-0a4i-0010009000-f94b0edacf4c3bc9c9e3	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - ESI-TOF 40V, Negative	splash10-0udi-0049001000-8327d9d15b0d22a0c968	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-qTof , Positive	splash10-0udi-0009100000-dfc0a2b72193a5072dde	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , negative	splash10-0a4i-0000009000-dd163a2a17fe559c3482	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , negative	splash10-0a4i-0000009000-7b408d31853f85c12619	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , negative	splash10-0a4i-0001009000-3a559cbd175dfd7bafc9	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , negative	splash10-0udi-0009005000-a090fd87b44b66b9f0c0	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , negative	splash10-0udi-0009000000-8454cc7afaccaa2be7ac	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0139143000-0b231bbaf0f8cd578ce9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-0249200000-5766b78c90749219634c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0udr-1955000000-49ac7b74c557179bbcae	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0pb9-5539337000-13a750c25d00b7185c08	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udi-3539010000-707593795636ef3841c1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0udi-3966000000-61676ecb8f5b5e514760	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C 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
1D NMR	1H NMR Spectrum	Not Available	Spectrum
2D NMR	[1H,13C] 2D NMR Spectrum	Not Available	Spectrum