Record Information |
---|
Version | 5.0 |
---|
Status | Expected but not Quantified |
---|
Creation Date | 2012-09-11 20:12:09 UTC |
---|
Update Date | 2022-03-07 02:54:26 UTC |
---|
HMDB ID | HMDB0035251 |
---|
Secondary Accession Numbers | |
---|
Metabolite Identification |
---|
Common Name | 9(11)-Dehydroglycyrrhetic acid |
---|
Description | 9(11)-Dehydroglycyrrhetic acid belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review a small amount of articles have been published on 9(11)-Dehydroglycyrrhetic acid. |
---|
Structure | CC1(C)C(O)CCC2(C)C1CCC1(C)C2=CC=C2C3CC(C)(CCC3(C)CCC12C)C(O)=O InChI=1S/C30H46O3/c1-25(2)21-10-13-30(7)22(28(21,5)12-11-23(25)31)9-8-19-20-18-27(4,24(32)33)15-14-26(20,3)16-17-29(19,30)6/h8-9,20-21,23,31H,10-18H2,1-7H3,(H,32,33) |
---|
Synonyms | Value | Source |
---|
9(11)-Dehydroglycyrrhetate | Generator | 10-Hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14b-octadecahydropicene-2-carboxylate | HMDB |
|
---|
Chemical Formula | C30H46O3 |
---|
Average Molecular Weight | 454.6844 |
---|
Monoisotopic Molecular Weight | 454.344695338 |
---|
IUPAC Name | 10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14b-octadecahydropicene-2-carboxylic acid |
---|
Traditional Name | 10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,14b-dodecahydropicene-2-carboxylic acid |
---|
CAS Registry Number | 14884-88-9 |
---|
SMILES | CC1(C)C(O)CCC2(C)C1CCC1(C)C2=CC=C2C3CC(C)(CCC3(C)CCC12C)C(O)=O |
---|
InChI Identifier | InChI=1S/C30H46O3/c1-25(2)21-10-13-30(7)22(28(21,5)12-11-23(25)31)9-8-19-20-18-27(4,24(32)33)15-14-26(20,3)16-17-29(19,30)6/h8-9,20-21,23,31H,10-18H2,1-7H3,(H,32,33) |
---|
InChI Key | DPWVNICGMWYCAP-UHFFFAOYSA-N |
---|
Chemical Taxonomy |
---|
Description | Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. |
---|
Kingdom | Organic compounds |
---|
Super Class | Lipids and lipid-like molecules |
---|
Class | Prenol lipids |
---|
Sub Class | Triterpenoids |
---|
Direct Parent | Triterpenoids |
---|
Alternative Parents | |
---|
Substituents | - Triterpenoid
- Cyclic alcohol
- Secondary alcohol
- Monocarboxylic acid or derivatives
- Carboxylic acid
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Alcohol
- Aliphatic homopolycyclic compound
|
---|
Molecular Framework | Aliphatic homopolycyclic compounds |
---|
External Descriptors | Not Available |
---|
Ontology |
---|
Physiological effect | Not Available |
---|
Disposition | |
---|
Process | |
---|
Role | |
---|
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 | 0.0021 mg/L @ 25 °C (est) | The Good Scents Company Information System | LogP | Not Available | Not Available |
|
---|
Experimental Chromatographic Properties | Not Available |
---|
Predicted Molecular Properties | |
---|
Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
---|
9(11)-Dehydroglycyrrhetic acid,1TMS,isomer #1 | CC1(C(=O)O)CCC2(C)CCC3(C)C(=CC=C4C5(C)CCC(O[Si](C)(C)C)C(C)(C)C5CCC43C)C2C1 | 3818.5 | Semi standard non polar | 33892256 | 9(11)-Dehydroglycyrrhetic acid,1TMS,isomer #2 | CC1(C(=O)O[Si](C)(C)C)CCC2(C)CCC3(C)C(=CC=C4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1 | 3728.3 | Semi standard non polar | 33892256 | 9(11)-Dehydroglycyrrhetic acid,2TMS,isomer #1 | CC1(C(=O)O[Si](C)(C)C)CCC2(C)CCC3(C)C(=CC=C4C5(C)CCC(O[Si](C)(C)C)C(C)(C)C5CCC43C)C2C1 | 3681.1 | Semi standard non polar | 33892256 | 9(11)-Dehydroglycyrrhetic acid,1TBDMS,isomer #1 | CC1(C(=O)O)CCC2(C)CCC3(C)C(=CC=C4C5(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)C5CCC43C)C2C1 | 4037.3 | Semi standard non polar | 33892256 | 9(11)-Dehydroglycyrrhetic acid,1TBDMS,isomer #2 | CC1(C(=O)O[Si](C)(C)C(C)(C)C)CCC2(C)CCC3(C)C(=CC=C4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1 | 3966.6 | Semi standard non polar | 33892256 | 9(11)-Dehydroglycyrrhetic acid,2TBDMS,isomer #1 | CC1(C(=O)O[Si](C)(C)C(C)(C)C)CCC2(C)CCC3(C)C(=CC=C4C5(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)C5CCC43C)C2C1 | 4138.0 | Semi standard non polar | 33892256 |
|
---|