Record Information |
---|
Version | 1.0 |
---|
Creation date | 2010-04-08 22:05:01 UTC |
---|
Update date | 2019-11-26 02:56:36 UTC |
---|
Primary ID | FDB001592 |
---|
Secondary Accession Numbers | Not Available |
---|
Chemical Information |
---|
FooDB Name | Petunidin 3-(4'''-p-coumaroyl-rutinoside) |
---|
Description | Petunidin 3-(4'''-p-coumaroyl-rutinoside) is a member of the class of compounds known as anthocyanidin-3-o-glycosides. Anthocyanidin-3-o-glycosides are phenolic compounds containing one anthocyanidin moiety which is O-glycosidically linked to a carbohydrate moiety at the C3-position. Petunidin 3-(4'''-p-coumaroyl-rutinoside) is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Petunidin 3-(4'''-p-coumaroyl-rutinoside) can be found in potato, which makes petunidin 3-(4'''-p-coumaroyl-rutinoside) a potential biomarker for the consumption of this food product. |
---|
CAS Number | 69896-02-2 |
---|
Structure | |
---|
Synonyms | |
---|
Predicted Properties | |
---|
Chemical Formula | C37H39O18 |
---|
IUPAC name | 2-(3,4-dihydroxy-5-methoxyphenyl)-3-{[(2S,3R,4S,5S,6R)-6-({[(2R,3R,4S,5R,6S)-3,4-dihydroxy-5-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-6-methyloxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-5,7-dihydroxy-1λ⁴-chromen-1-ylium |
---|
InChI Identifier | InChI=1S/C37H38O18/c1-15-34(55-27(42)8-5-16-3-6-18(38)7-4-16)31(46)33(48)36(51-15)50-14-26-29(44)30(45)32(47)37(54-26)53-25-13-20-21(40)11-19(39)12-23(20)52-35(25)17-9-22(41)28(43)24(10-17)49-2/h3-13,15,26,29-34,36-37,44-48H,14H2,1-2H3,(H4-,38,39,40,41,42,43)/p+1/t15-,26+,29+,30-,31-,32+,33+,34-,36+,37+/m0/s1 |
---|
InChI Key | GGHKWVKYMAQQGH-WVVIIYODSA-O |
---|
Isomeric SMILES | COC1=C(O)C(O)=CC(=C1)C1=[O+]C2=CC(O)=CC(O)=C2C=C1O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@H](OC(=O)\C=C\C3=CC=C(O)C=C3)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O |
---|
Average Molecular Weight | 771.6948 |
---|
Monoisotopic Molecular Weight | 771.213639444 |
---|
Classification |
---|
Description | Belongs to the class of organic compounds known as anthocyanidin-5-o-glycosides. These are phenolic compounds containing one anthocyanidin moiety which is O-glycosidically linked to a carbohydrate moiety at the C5-position. |
---|
Kingdom | Organic compounds |
---|
Super Class | Phenylpropanoids and polyketides |
---|
Class | Flavonoids |
---|
Sub Class | Flavonoid glycosides |
---|
Direct Parent | Anthocyanidin-5-O-glycosides |
---|
Alternative Parents | |
---|
Substituents | - Anthocyanidin-5-o-glycoside
- Anthocyanidin-3-o-glycoside
- Flavonoid-3-o-glycoside
- 3p-methoxyflavonoid-skeleton
- Hydroxyflavonoid
- 4'-hydroxyflavonoid
- 7-hydroxyflavonoid
- Anthocyanidin
- Phenolic glycoside
- Glycosyl compound
- O-glycosyl compound
- 1-benzopyran
- Benzopyran
- Methoxyphenol
- Anisole
- Methoxybenzene
- Phenol ether
- Phenoxy compound
- 1-hydroxy-2-unsubstituted benzenoid
- Alkyl aryl ether
- Phenol
- Benzenoid
- Monocyclic benzene moiety
- 1,3-dicarbonyl compound
- Dicarboxylic acid or derivatives
- Monosaccharide
- Oxane
- Heteroaromatic compound
- Carboxylic acid ester
- Secondary alcohol
- Ether
- Acetal
- Carboxylic acid
- Carboxylic acid derivative
- Polyol
- Oxacycle
- Organoheterocyclic compound
- Organooxygen compound
- Carbonyl group
- Organic oxygen compound
- Organic oxide
- Primary alcohol
- Hydrocarbon derivative
- Alcohol
- Organic cation
- Aromatic heteropolycyclic compound
|
---|
Molecular Framework | Aromatic heteropolycyclic compounds |
---|
External Descriptors | Not Available |
---|
Ontology |
---|
Ontology | No ontology term |
---|
Physico-Chemical Properties |
---|
Physico-Chemical Properties - Experimental | |
---|
Spectra |
---|
Spectra | |
---|
EI-MS/GC-MS | Not Available |
---|
MS/MS | Type | Description | Splash Key | View |
---|
Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-00di-0000000900-eb53364f54053651034e | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-004i-0000000900-d390d03a50773ce85f67 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-03di-3706000900-957740ef95b02ad65109 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00di-0000000900-b7d213e9d5d4186916c2 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00fr-1000000900-5b8c335d2f110ff88233 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a6r-8932010200-ca25e7b9056ddc4833f3 | 2016-08-03 | 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 | Not Available |
---|
CRC / DFC (Dictionary of Food Compounds) ID | Not Available |
---|
EAFUS ID | Not Available |
---|
Dr. Duke ID | Not Available |
---|
BIGG ID | Not Available |
---|
KNApSAcK ID | C00006897 |
---|
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 |
---|
|
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 | — Shinbo, Y., et al. 'KNApSAcK: a comprehensive species-metabolite relationship database.' Plant Metabolomics. Springer Berlin Heidelberg, 2006. 165-181.
|
---|