Record Information |
---|
Version | 5.0 |
---|
Status | Expected but not Quantified |
---|
Creation Date | 2021-09-23 03:35:06 UTC |
---|
Update Date | 2021-09-23 03:35:06 UTC |
---|
HMDB ID | HMDB0301911 |
---|
Secondary Accession Numbers | None |
---|
Metabolite Identification |
---|
Common Name | Xanthoangelol C |
---|
Description | Xanthoangelol c is a member of the class of compounds known as 3-prenylated chalcones. 3-prenylated chalcones are chalcones featuring a C5-isoprenoid unit at the 3-position. Thus, xanthoangelol c is considered to be a flavonoid lipid molecule. Xanthoangelol c is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Xanthoangelol c can be found in angelica, which makes xanthoangelol c a potential biomarker for the consumption of this food product. |
---|
Structure | C\C(CCC=O)=C/CC1=C(O)C=CC(C(=O)\C=C\C2=CC=C(O)C=C2)=C1O InChI=1S/C22H22O5/c1-15(3-2-14-23)4-10-18-21(26)13-11-19(22(18)27)20(25)12-7-16-5-8-17(24)9-6-16/h4-9,11-14,24,26-27H,2-3,10H2,1H3/b12-7+,15-4+ |
---|
Synonyms | Not Available |
---|
Chemical Formula | C22H22O5 |
---|
Average Molecular Weight | 366.4071 |
---|
Monoisotopic Molecular Weight | 366.146723814 |
---|
IUPAC Name | (4E)-6-{2,6-dihydroxy-3-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]phenyl}-4-methylhex-4-enal |
---|
Traditional Name | xanthoangelol C |
---|
CAS Registry Number | Not Available |
---|
SMILES | C\C(CCC=O)=C/CC1=C(O)C=CC(C(=O)\C=C\C2=CC=C(O)C=C2)=C1O |
---|
InChI Identifier | InChI=1S/C22H22O5/c1-15(3-2-14-23)4-10-18-21(26)13-11-19(22(18)27)20(25)12-7-16-5-8-17(24)9-6-16/h4-9,11-14,24,26-27H,2-3,10H2,1H3/b12-7+,15-4+ |
---|
InChI Key | SXDGLCCGJJGJRY-FEUCYYSJSA-N |
---|
Chemical Taxonomy |
---|
Description | Belongs to the class of organic compounds known as 3-prenylated chalcones. These are chalcones featuring a C5-isoprenoid unit at the 3-position. |
---|
Kingdom | Organic compounds |
---|
Super Class | Phenylpropanoids and polyketides |
---|
Class | Linear 1,3-diarylpropanoids |
---|
Sub Class | Chalcones and dihydrochalcones |
---|
Direct Parent | 3-prenylated chalcones |
---|
Alternative Parents | |
---|
Substituents | - 3-prenylated chalcone
- 2'-hydroxychalcone
- Cinnamylphenol
- Hydroxycinnamic acid or derivatives
- Benzoyl
- Resorcinol
- Aryl ketone
- Styrene
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Monocyclic benzene moiety
- Benzenoid
- Acryloyl-group
- Alpha-hydrogen aldehyde
- Enone
- Vinylogous acid
- Alpha,beta-unsaturated ketone
- Ketone
- Aldehyde
- Carbonyl group
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Organic oxygen compound
- Aromatic homomonocyclic compound
|
---|
Molecular Framework | Aromatic homomonocyclic compounds |
---|
External Descriptors | |
---|
Ontology |
---|
Physiological effect | Not Available |
---|
Disposition | |
---|
Process | Not Available |
---|
Role | Not Available |
---|
Physical Properties |
---|
State | Not Available |
---|
Experimental Molecular Properties | Property | Value | Reference |
---|
Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
|
---|
Experimental Chromatographic Properties | Not Available |
---|
Predicted Molecular Properties | | Show more...
---|
Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
---|
Xanthoangelol C,4TMS,isomer #1 | C/C(=C\CC1=C(O[Si](C)(C)C)C=CC(C(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2)=C1O[Si](C)(C)C)CC=CO[Si](C)(C)C | 3496.7 | Semi standard non polar | 33892256 | Xanthoangelol C,4TMS,isomer #1 | C/C(=C\CC1=C(O[Si](C)(C)C)C=CC(C(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2)=C1O[Si](C)(C)C)CC=CO[Si](C)(C)C | 3525.9 | Standard non polar | 33892256 | Xanthoangelol C,4TMS,isomer #1 | C/C(=C\CC1=C(O[Si](C)(C)C)C=CC(C(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2)=C1O[Si](C)(C)C)CC=CO[Si](C)(C)C | 3667.3 | Standard polar | 33892256 | Xanthoangelol C,4TBDMS,isomer #1 | C/C(=C\CC1=C(O[Si](C)(C)C(C)(C)C)C=CC(C(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)=C1O[Si](C)(C)C(C)(C)C)CC=CO[Si](C)(C)C(C)(C)C | 4386.1 | Semi standard non polar | 33892256 | Xanthoangelol C,4TBDMS,isomer #1 | C/C(=C\CC1=C(O[Si](C)(C)C(C)(C)C)C=CC(C(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)=C1O[Si](C)(C)C(C)(C)C)CC=CO[Si](C)(C)C(C)(C)C | 4258.4 | Standard non polar | 33892256 | Xanthoangelol C,4TBDMS,isomer #1 | C/C(=C\CC1=C(O[Si](C)(C)C(C)(C)C)C=CC(C(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)=C1O[Si](C)(C)C(C)(C)C)CC=CO[Si](C)(C)C(C)(C)C | 3873.7 | Standard polar | 33892256 |
| Show more...
---|