Record Information |
---|
Version | 1.0 |
---|
Created at | 2024-03-08 20:14:35 UTC |
---|
Updated at | 2024-04-19 10:12:16 UTC |
---|
NP-MRD ID | NP0332607 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | 3β-hydroxy-19-oxo-20,21-seco-29,30-nortaraxastan-21-oic acid |
---|
Description | Not Available |
---|
Structure | [H][C@]12CC[C@]3([H])[C@@]4(C)CC[C@H](O)C(C)(C)[C@]4([H])CC[C@@]3(C)[C@]1(C)CC[C@@](C)(CC(O)=O)[C@]2([H])C(C)=O InChI=1S/C28H46O4/c1-17(29)23-18-8-9-20-26(5)12-11-21(30)24(2,3)19(26)10-13-28(20,7)27(18,6)15-14-25(23,4)16-22(31)32/h18-21,23,30H,8-16H2,1-7H3,(H,31,32)/t18-,19+,20-,21+,23-,25+,26+,27-,28-/m1/s1 |
---|
Synonyms | Not Available |
---|
Chemical Formula | C28H46O4 |
---|
Average Mass | 446.6720 Da |
---|
Monoisotopic Mass | 446.33961 Da |
---|
IUPAC Name | 2-[(1R,2S,4aR,4bR,6aR,8S,10aR,10bR,12aR)-1-acetyl-8-hydroxy-2,4a,4b,7,7,10a-hexamethyl-octadecahydrochrysen-2-yl]acetic acid |
---|
Traditional Name | [(1R,2S,4aR,4bR,6aR,8S,10aR,10bR,12aR)-1-acetyl-8-hydroxy-2,4a,4b,7,7,10a-hexamethyl-dodecahydro-1H-chrysen-2-yl]acetic acid |
---|
CAS Registry Number | Not Available |
---|
SMILES | [H][C@]12CC[C@]3([H])[C@@]4(C)CC[C@H](O)C(C)(C)[C@]4([H])CC[C@@]3(C)[C@]1(C)CC[C@@](C)(CC(O)=O)[C@]2([H])C(C)=O |
---|
InChI Identifier | InChI=1S/C28H46O4/c1-17(29)23-18-8-9-20-26(5)12-11-21(30)24(2,3)19(26)10-13-28(20,7)27(18,6)15-14-25(23,4)16-22(31)32/h18-21,23,30H,8-16H2,1-7H3,(H,31,32)/t18-,19+,20-,21+,23-,25+,26+,27-,28-/m1/s1 |
---|
InChI Key | LRDANFTZZYBGJE-ATKULCJBSA-N |
---|
Experimental Spectra |
---|
|
| Spectrum Type | Description | Depositor Email | Depositor Organization | Depositor | Deposition Date | View |
---|
1D NMR | [1H, ] NMR Spectrum (2D, 500 MHz, C5D5N, experimental) | shtwangxin@buu.edu.cn | Beijing Union University | Xin Wang | 2024-03-08 | View Spectrum | 1D NMR | [13C, ] NMR Spectrum (2D, 126 MHz, C5D5N, experimental) | shtwangxin@buu.edu.cn | Beijing Union University | Xin Wang | 2024-03-08 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 125.770364779 MHz, C5D5N, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500.132923153 MHz, C5D5N, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| Predicted Spectra |
---|
|
| Not Available | Chemical Shift Submissions |
---|
|
| Not Available | Species |
---|
Species of Origin | Not Available |
---|
Chemical Taxonomy |
---|
Classification | Not classified |
---|
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 | |
---|