Record Information |
---|
Version | 5.0 |
---|
Status | Expected but not Quantified |
---|
Creation Date | 2012-09-11 19:31:57 UTC |
---|
Update Date | 2022-03-07 02:54:11 UTC |
---|
HMDB ID | HMDB0034640 |
---|
Secondary Accession Numbers | |
---|
Metabolite Identification |
---|
Common Name | Phytolaccinic acid |
---|
Description | Phytolaccinic acid, also known as phytolaccinate, 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 Phytolaccinic acid. |
---|
Structure | COC(=O)C1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(CO)C5CCC34C)C2C1)C(O)=O InChI=1S/C31H48O6/c1-26(25(36)37-6)13-15-31(24(34)35)16-14-29(4)19(20(31)17-26)7-8-22-27(2)11-10-23(33)28(3,18-32)21(27)9-12-30(22,29)5/h7,20-23,32-33H,8-18H2,1-6H3,(H,34,35) |
---|
Synonyms | Value | Source |
---|
Phytolaccinate | Generator | Phytolaccagenic acid | HMDB | 10-Hydroxy-9-(hydroxymethyl)-2-(methoxycarbonyl)-2,6a,6b,9,12a-pentamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate | Generator |
|
---|
Chemical Formula | C31H48O6 |
---|
Average Molecular Weight | 516.7092 |
---|
Monoisotopic Molecular Weight | 516.345089268 |
---|
IUPAC Name | 10-hydroxy-9-(hydroxymethyl)-2-(methoxycarbonyl)-2,6a,6b,9,12a-pentamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid |
---|
Traditional Name | 10-hydroxy-9-(hydroxymethyl)-2-(methoxycarbonyl)-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid |
---|
CAS Registry Number | 54928-05-1 |
---|
SMILES | COC(=O)C1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(CO)C5CCC34C)C2C1)C(O)=O |
---|
InChI Identifier | InChI=1S/C31H48O6/c1-26(25(36)37-6)13-15-31(24(34)35)16-14-29(4)19(20(31)17-26)7-8-22-27(2)11-10-23(33)28(3,18-32)21(27)9-12-30(22,29)5/h7,20-23,32-33H,8-18H2,1-6H3,(H,34,35) |
---|
InChI Key | YAGYBNOEVSEGSL-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
- Steroid
- Dicarboxylic acid or derivatives
- Cyclic alcohol
- Methyl ester
- Carboxylic acid ester
- Secondary alcohol
- Carboxylic acid
- Carboxylic acid derivative
- Primary alcohol
- Organooxygen compound
- Organic oxide
- Organic oxygen compound
- Alcohol
- Carbonyl group
- Hydrocarbon derivative
- Aliphatic homopolycyclic compound
|
---|
Molecular Framework | Aliphatic homopolycyclic compounds |
---|
External Descriptors | Not Available |
---|
Ontology |
---|
Physiological effect | Not Available |
---|
Disposition | |
---|
Process | |
---|
Role | |
---|
Physical Properties |
---|
State | Solid |
---|
Experimental Molecular Properties | Property | Value | Reference |
---|
Melting Point | 295 - 299 °C | 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 | |
---|
Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
---|
Phytolaccinic acid,1TMS,isomer #1 | COC(=O)C1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(O[Si](C)(C)C)C(C)(CO)C5CCC43C)C2C1 | 4193.6 | Semi standard non polar | 33892256 | Phytolaccinic acid,1TMS,isomer #2 | COC(=O)C1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(CO[Si](C)(C)C)C5CCC43C)C2C1 | 4174.4 | Semi standard non polar | 33892256 | Phytolaccinic acid,1TMS,isomer #3 | COC(=O)C1(C)CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(CO)C5CCC43C)C2C1 | 4081.8 | Semi standard non polar | 33892256 | Phytolaccinic acid,2TMS,isomer #1 | COC(=O)C1(C)CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CCC(O[Si](C)(C)C)C(C)(CO)C5CCC43C)C2C1 | 4018.7 | Semi standard non polar | 33892256 | Phytolaccinic acid,2TMS,isomer #2 | COC(=O)C1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(O[Si](C)(C)C)C(C)(CO[Si](C)(C)C)C5CCC43C)C2C1 | 4135.2 | Semi standard non polar | 33892256 | Phytolaccinic acid,2TMS,isomer #3 | COC(=O)C1(C)CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(CO[Si](C)(C)C)C5CCC43C)C2C1 | 4001.9 | Semi standard non polar | 33892256 | Phytolaccinic acid,3TMS,isomer #1 | COC(=O)C1(C)CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CCC(O[Si](C)(C)C)C(C)(CO[Si](C)(C)C)C5CCC43C)C2C1 | 3966.1 | Semi standard non polar | 33892256 | Phytolaccinic acid,1TBDMS,isomer #1 | COC(=O)C1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(CO)C5CCC43C)C2C1 | 4390.4 | Semi standard non polar | 33892256 | Phytolaccinic acid,1TBDMS,isomer #2 | COC(=O)C1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(CO[Si](C)(C)C(C)(C)C)C5CCC43C)C2C1 | 4390.6 | Semi standard non polar | 33892256 | Phytolaccinic acid,1TBDMS,isomer #3 | COC(=O)C1(C)CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(CO)C5CCC43C)C2C1 | 4326.7 | Semi standard non polar | 33892256 | Phytolaccinic acid,2TBDMS,isomer #1 | COC(=O)C1(C)CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3(C)C(=CCC4C5(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(CO)C5CCC43C)C2C1 | 4442.3 | Semi standard non polar | 33892256 | Phytolaccinic acid,2TBDMS,isomer #2 | COC(=O)C1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(CO[Si](C)(C)C(C)(C)C)C5CCC43C)C2C1 | 4550.4 | Semi standard non polar | 33892256 | Phytolaccinic acid,2TBDMS,isomer #3 | COC(=O)C1(C)CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(CO[Si](C)(C)C(C)(C)C)C5CCC43C)C2C1 | 4424.2 | Semi standard non polar | 33892256 | Phytolaccinic acid,3TBDMS,isomer #1 | COC(=O)C1(C)CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3(C)C(=CCC4C5(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(CO[Si](C)(C)C(C)(C)C)C5CCC43C)C2C1 | 4591.6 | Semi standard non polar | 33892256 |
|
---|