Record Information |
---|
Version | 1.0 |
---|
Created at | 2022-09-03 09:09:58 UTC |
---|
Updated at | 2022-09-03 09:09:58 UTC |
---|
NP-MRD ID | NP0172287 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | (4as,6ar,6br,8ar,12as,12br,14bs)-6a-(hydroxymethyl)-2,2,6b,9,9,12a-hexamethyl-10,13-dioxo-1,3,4,5,6,7,8,8a,11,12,12b,14b-dodecahydropicene-4a-carboxylic acid |
---|
Description | 27-Hydroxy-3,11-dioxooleana-12-ene-28-oic acid belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. (4as,6ar,6br,8ar,12as,12br,14bs)-6a-(hydroxymethyl)-2,2,6b,9,9,12a-hexamethyl-10,13-dioxo-1,3,4,5,6,7,8,8a,11,12,12b,14b-dodecahydropicene-4a-carboxylic acid is found in Rhoiptelea chiliantha. Based on a literature review very few articles have been published on 27-Hydroxy-3,11-dioxooleana-12-ene-28-oic acid. |
---|
Structure | CC1(C)CC[C@@]2(CC[C@]3(CO)C(=CC(=O)[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(O)=O InChI=1S/C30H44O5/c1-25(2)11-12-29(24(34)35)13-14-30(17-31)18(19(29)16-25)15-20(32)23-27(5)9-8-22(33)26(3,4)21(27)7-10-28(23,30)6/h15,19,21,23,31H,7-14,16-17H2,1-6H3,(H,34,35)/t19-,21-,23+,27-,28+,29-,30-/m0/s1 |
---|
Synonyms | Value | Source |
---|
27-Hydroxy-3,11-dioxooleana-12-ene-28-Oate | Generator |
|
---|
Chemical Formula | C30H44O5 |
---|
Average Mass | 484.6770 Da |
---|
Monoisotopic Mass | 484.31887 Da |
---|
IUPAC Name | Not Available |
---|
Traditional Name | Not Available |
---|
CAS Registry Number | Not Available |
---|
SMILES | CC1(C)CC[C@@]2(CC[C@]3(CO)C(=CC(=O)[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(O)=O |
---|
InChI Identifier | InChI=1S/C30H44O5/c1-25(2)11-12-29(24(34)35)13-14-30(17-31)18(19(29)16-25)15-20(32)23-27(5)9-8-22(33)26(3,4)21(27)7-10-28(23,30)6/h15,19,21,23,31H,7-14,16-17H2,1-6H3,(H,34,35)/t19-,21-,23+,27-,28+,29-,30-/m0/s1 |
---|
InChI Key | CANQRFJVTLMMPC-ORRWWFMFSA-N |
---|
Experimental Spectra |
---|
|
| Not Available | Predicted Spectra |
---|
|
| Spectrum Type | Description | Depositor ID | Depositor Organization | Depositor | Deposition Date | View |
---|
1D NMR | 13C NMR Spectrum (1D, 25 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| Chemical Shift Submissions |
---|
|
| Not Available | Species |
---|
Species of Origin | |
---|
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
- Cyclohexenone
- Cyclic ketone
- Ketone
- Monocarboxylic acid or derivatives
- Carboxylic acid
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Primary alcohol
- Organooxygen compound
- Carbonyl group
- Alcohol
- Aliphatic homopolycyclic compound
|
---|
Molecular Framework | Aliphatic homopolycyclic 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 | |
---|