Record Information |
---|
Version | 1.0 |
---|
Created at | 2022-03-17 20:43:51 UTC |
---|
Updated at | 2022-03-17 20:43:51 UTC |
---|
NP-MRD ID | NP0047661 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | Lyciumoside IX |
---|
Description | Lyciumoside IX belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated. Lyciumoside IX is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, Lyciumoside IX has been detected, but not quantified in, a few different foods, such as coffee and coffee products, herbs and spices, and tea. It was first documented in 2000 (PMID: 11413487). This could make lyciumoside IX a potential biomarker for the consumption of these foods (PMID: 16902246) (PMID: 17374880) (PMID: 20044567). |
---|
Structure | C\C(CC\C=C(/C)COC1OC(CO)C(O)C(O)C1O)=C\CC\C(C)=C\CCC(C)(OC1OC(COC(=O)CC(O)=O)C(O)C(O)C1O)C=C InChI=1S/C35H56O15/c1-6-35(5,50-34-32(45)30(43)28(41)24(49-34)19-46-26(39)16-25(37)38)15-9-14-21(3)11-7-10-20(2)12-8-13-22(4)18-47-33-31(44)29(42)27(40)23(17-36)48-33/h6,10,13-14,23-24,27-34,36,40-45H,1,7-9,11-12,15-19H2,2-5H3,(H,37,38)/b20-10-,21-14+,22-13+ |
---|
Synonyms | Value | Source |
---|
3-oxo-3-[(3,4,5-Trihydroxy-6-{[(6E,10Z,14E)-3,7,11,15-tetramethyl-16-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexadeca-1,6,10,14-tetraen-3-yl]oxy}oxan-2-yl)methoxy]propanoate | Generator |
|
---|
Chemical Formula | C35H56O15 |
---|
Average Mass | 716.8101 Da |
---|
Monoisotopic Mass | 716.36192 Da |
---|
IUPAC Name | 3-oxo-3-[(3,4,5-trihydroxy-6-{[(6E,10Z,14E)-3,7,11,15-tetramethyl-16-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexadeca-1,6,10,14-tetraen-3-yl]oxy}oxan-2-yl)methoxy]propanoic acid |
---|
Traditional Name | 3-oxo-3-[(3,4,5-trihydroxy-6-{[(6E,10Z,14E)-3,7,11,15-tetramethyl-16-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexadeca-1,6,10,14-tetraen-3-yl]oxy}oxan-2-yl)methoxy]propanoic acid |
---|
CAS Registry Number | 212773-48-3 |
---|
SMILES | C\C(CC\C=C(/C)COC1OC(CO)C(O)C(O)C1O)=C\CC\C(C)=C\CCC(C)(OC1OC(COC(=O)CC(O)=O)C(O)C(O)C1O)C=C |
---|
InChI Identifier | InChI=1S/C35H56O15/c1-6-35(5,50-34-32(45)30(43)28(41)24(49-34)19-46-26(39)16-25(37)38)15-9-14-21(3)11-7-10-20(2)12-8-13-22(4)18-47-33-31(44)29(42)27(40)23(17-36)48-33/h6,10,13-14,23-24,27-34,36,40-45H,1,7-9,11-12,15-19H2,2-5H3,(H,37,38)/b20-10-,21-14+,22-13+ |
---|
InChI Key | YBNJPPHBFMDKTB-AFAFYZGOSA-N |
---|
Experimental Spectra |
---|
|
| Not Available | Predicted Spectra |
---|
|
| Not Available | Chemical Shift Submissions |
---|
|
| Not Available | Species |
---|
Species of Origin | Species Name | Source | Reference |
---|
Coffea arabica L. | FooDB | - Shmuel Yannai Dictionary of Food Compounds with CD-ROM: Additives, Flavors, and Ingredients. Chap...
| Coffea canephora | FooDB | - Shmuel Yannai Dictionary of Food Compounds with CD-ROM: Additives, Flavors, and Ingredients. Chap...
|
|
---|
Chemical Taxonomy |
---|
Description | Belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated. |
---|
Kingdom | Organic compounds |
---|
Super Class | Lipids and lipid-like molecules |
---|
Class | Prenol lipids |
---|
Sub Class | Terpene glycosides |
---|
Direct Parent | Diterpene glycosides |
---|
Alternative Parents | |
---|
Substituents | - Diterpene glycoside
- Diterpenoid
- Fatty acyl glycoside
- Fatty acyl glycoside of mono- or disaccharide
- Alkyl glycoside
- Glycosyl compound
- O-glycosyl compound
- Dicarboxylic acid or derivatives
- Fatty acyl
- Monosaccharide
- 1,3-dicarbonyl compound
- Oxane
- Carboxylic acid ester
- Secondary alcohol
- Organoheterocyclic compound
- Oxacycle
- Acetal
- Carboxylic acid
- Carboxylic acid derivative
- Polyol
- Organic oxygen compound
- Alcohol
- Hydrocarbon derivative
- Organic oxide
- Organooxygen compound
- Carbonyl group
- Primary alcohol
- Aliphatic heteromonocyclic compound
|
---|
Molecular Framework | Aliphatic heteromonocyclic compounds |
---|
External Descriptors | Not Available |
---|
Physical Properties |
---|
State | Not Available |
---|
Experimental 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 |
|
---|
Predicted Properties | |
---|