Record Information
Version1.0
Creation date2010-04-08 22:12:24 UTC
Update date2019-11-26 03:13:08 UTC
Primary IDFDB016371
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameIsorhoifolin
DescriptionIsolated from leaves of Citrus paradisi (grapefruit) and other plant subspecies Isorhoifolin is found in many foods, some of which are sweet orange, citrus, dill, and lemon.
CAS Number552-57-8
Structure
Thumb
Synonyms
SynonymSource
Apigenin 7-O-beta-rutinosidebiospider
Apigenin 7-O-rutinosidedb_source
Isorhoifolindb_source
Predicted PropertiesNot Available
Chemical FormulaC27H30O14
IUPAC name
InChI IdentifierInChI=1S/C27H30O14/c1-10-20(31)22(33)24(35)26(38-10)37-9-18-21(32)23(34)25(36)27(41-18)39-13-6-14(29)19-15(30)8-16(40-17(19)7-13)11-2-4-12(28)5-3-11/h2-8,10,18,20-29,31-36H,9H2,1H3
InChI KeyFKIYLTVJPDLUDL-UHFFFAOYSA-N
Isomeric SMILESCC1OC(OCC2OC(OC3=CC(O)=C4C(=O)C=C(OC4=C3)C3=CC=C(O)C=C3)C(O)C(O)C2O)C(O)C(O)C1O
Average Molecular Weight578.5187
Monoisotopic Molecular Weight578.163555668
Classification
ClassificationNot classified
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 56.06%; H 5.23%; O 38.72%DFC
Melting PointMp 269-270°DFC
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical Rotation[a]23D -98.2 (c, 1.19 in Py)DFC
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MSNot Available
MS/MSNot Available
NMRNot Available
ChemSpider ID4526806
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID5377847
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer ID233
DrugBank IDNot Available
HMDB IDHMDB37349
CRC / DFC (Dictionary of Food Compounds) IDKQW27-E:KQW47-K
EAFUS IDNot Available
Dr. Duke IDAPIGENIN-7-O-RUTINOSIDE|ISORHOIFOLIN
BIGG IDNot Available
KNApSAcK IDC00004156
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / Bioactivities
DescriptorIDDefinitionReference
anti complementaryDUKE
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).
— Shinbo, Y., et al. 'KNApSAcK: a comprehensive species-metabolite relationship database.' Plant Metabolomics. Springer Berlin Heidelberg, 2006. 165-181.
— Rothwell JA, Pérez-Jiménez J, Neveu V, Medina-Ramon A, M'Hiri N, Garcia Lobato P, Manach C, Knox K, Eisner R, Wishart D, Scalbert A. (2013) Phenol-Explorer 3.0: a major update of the Phenol-Explorer database to incorporate data on the effects of food processing on polyphenol content. Database, 10.1093/database/bat070.