| Record Information |
|---|
| Version | 2.0 |
|---|
| Created at | 2024-03-21 18:04:40 UTC |
|---|
| Updated at | 2025-12-21 15:41:05 UTC |
|---|
| NP-MRD ID | NP0332718 |
|---|
| Natural Product DOI | https://doi.org/10.57994/1979 |
|---|
| Secondary Accession Numbers | None |
|---|
| Natural Product Identification |
|---|
| Common Name | alliaonoceroid B |
|---|
| Description | Alliaonoceroid B belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review very few articles have been published on alliaonoceroid B. |
|---|
| Structure | [H][C@@]12CC[C@@]3(C)O[C@]4(C)C[C@H](O)[C@@]5([H])C(C)(C)CCC[C@]5(C)[C@@]4([H])CC[C@]3([H])[C@@]1(C)CCC(=O)C2(C)C InChI=1S/C30H50O3/c1-25(2)14-9-15-28(6)22-11-10-21-27(5)16-13-23(32)26(3,4)20(27)12-17-29(21,7)33-30(22,8)18-19(31)24(25)28/h19-22,24,31H,9-18H2,1-8H3/t19-,20-,21+,22+,24-,27-,28+,29+,30+/m0/s1 |
|---|
| Synonyms | Not Available |
|---|
| Chemical Formula | C30H50O3 |
|---|
| Average Mass | 458.7270 Da |
|---|
| Monoisotopic Mass | 458.37600 Da |
|---|
| IUPAC Name | (1R,3R,6R,11S,12R,15R,16S,21S,22S)-22-hydroxy-1,3,7,7,11,16,20,20-octamethyl-2-oxapentacyclo[13.8.0.0^{3,12}.0^{6,11}.0^{16,21}]tricosan-8-one |
|---|
| Traditional Name | (1R,3R,6R,11S,12R,15R,16S,21S,22S)-22-hydroxy-1,3,7,7,11,16,20,20-octamethyl-2-oxapentacyclo[13.8.0.0^{3,12}.0^{6,11}.0^{16,21}]tricosan-8-one |
|---|
| CAS Registry Number | Not Available |
|---|
| SMILES | [H][C@@]12CC[C@@]3(C)O[C@]4(C)C[C@H](O)[C@@]5([H])C(C)(C)CCC[C@]5(C)[C@@]4([H])CC[C@]3([H])[C@@]1(C)CCC(=O)C2(C)C |
|---|
| InChI Identifier | InChI=1S/C30H50O3/c1-25(2)14-9-15-28(6)22-11-10-21-27(5)16-13-23(32)26(3,4)20(27)12-17-29(21,7)33-30(22,8)18-19(31)24(25)28/h19-22,24,31H,9-18H2,1-8H3/t19-,20-,21+,22+,24-,27-,28+,29+,30+/m0/s1 |
|---|
| InChI Key | IZRUNWQFJQCIJT-ZOQUNRGRSA-N |
|---|
| Experimental Spectra |
|---|
|
| | Spectrum Type | Description | Depositor Email | Depositor Organization | Depositor | Deposition Date | View |
|---|
| COSY NMR | [1H, 1H] NMR Spectrum (2D, 600 MHz, CDCl3, experimental) | [email protected] | City University of Hong Kong | Yudai Matsuda | 2024-03-21 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, CDCl3, experimental) | [email protected] | City University of Hong Kong | Yudai Matsuda | 2024-03-21 | View Spectrum | | HMBC NMR | [1H, 13C] NMR Spectrum (2D, 600 MHz, CDCl3, experimental) | [email protected] | City University of Hong Kong | Yudai Matsuda | 2024-03-21 | View Spectrum | | HSQC NMR | [1H, 13C] NMR Spectrum (2D, 600 MHz, CDCl3, experimental) | [email protected] | City University of Hong Kong | Yudai Matsuda | 2024-03-21 | View Spectrum | | NOESY NMR | [1H, 1H] NMR Spectrum (2D, 600 MHz, CDCl3, experimental) | [email protected] | City University of Hong Kong | Yudai Matsuda | 2024-03-21 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, CDCl3, experimental) | [email protected] | City University of Hong Kong | Yudai Matsuda | 2024-03-21 | View Spectrum |
| | Predicted Spectra |
|---|
|
| | Spectrum Type | Description | Depositor ID | Depositor Organization | Depositor | Deposition Date | View |
|---|
| | Chemical Shift Submissions |
|---|
|
| Not Available | | Species |
|---|
| Species of Origin | |
|---|
| Chemical Taxonomy |
|---|
| Description | This compound 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
- Oxepane
- Cyclic alcohol
- Cyclic ketone
- Secondary alcohol
- Ketone
- Oxacycle
- Organoheterocyclic compound
- Ether
- Dialkyl ether
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Alcohol
- Aliphatic heteropolycyclic compound
|
|---|
| Molecular Framework | Aliphatic heteropolycyclic 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 | |
|---|