Record Information |
---|
Version | 1.0 |
---|
Creation Date | 2016-05-26 01:04:23 UTC |
---|
Update Date | 2016-11-09 01:18:51 UTC |
---|
Accession Number | CHEM029295 |
---|
Identification |
---|
Common Name | (24E)-3alpha,15alpha-Diacetoxy-23-oxo-7,9(11),24-lanostatrien-26-oic acid |
---|
Class | Small Molecule |
---|
Description | Constituent of Ganoderma lucidum (reishi). (24E)-3alpha,15alpha-Diacetoxy-23-oxo-7,9(11),24-lanostatrien-26-oic acid is found in mushrooms. |
---|
Contaminant Sources | |
---|
Contaminant Type | Not Available |
---|
Chemical Structure | |
---|
Synonyms | Value | Source |
---|
(24E)-3a,15a-Diacetoxy-23-oxo-7,9(11),24-lanostatrien-26-Oate | Generator | (24E)-3a,15a-Diacetoxy-23-oxo-7,9(11),24-lanostatrien-26-Oic acid | Generator | (24E)-3alpha,15alpha-Diacetoxy-23-oxo-7,9(11),24-lanostatrien-26-Oate | Generator | (24E)-3Α,15α-diacetoxy-23-oxo-7,9(11),24-lanostatrien-26-Oate | Generator | (24E)-3Α,15α-diacetoxy-23-oxo-7,9(11),24-lanostatrien-26-Oic acid | Generator | 3a,15a-Diacetoxy-23-oxo-7,9(11),24E-lanostatrien-26-Oic acid | HMDB | (2Z)-6-[5,12-Bis(acetyloxy)-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-1(17),9-dien-14-yl]-2-methyl-4-oxohept-2-enoate | Generator |
|
---|
Chemical Formula | C34H48O7 |
---|
Average Molecular Mass | 568.741 g/mol |
---|
Monoisotopic Mass | 568.340 g/mol |
---|
CAS Registry Number | 117383-36-5 |
---|
IUPAC Name | (2Z)-6-[5,12-bis(acetyloxy)-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-1(17),9-dien-14-yl]-2-methyl-4-oxohept-2-enoic acid |
---|
Traditional Name | (2Z)-6-[5,12-bis(acetyloxy)-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-1(17),9-dien-14-yl]-2-methyl-4-oxohept-2-enoic acid |
---|
SMILES | CC(CC(=O)\C=C(\C)C(O)=O)C1CC(OC(C)=O)C2(C)C3=CCC4C(C)(C)C(CCC4(C)C3=CCC12C)OC(C)=O |
---|
InChI Identifier | InChI=1S/C34H48O7/c1-19(16-23(37)17-20(2)30(38)39)26-18-29(41-22(4)36)34(9)25-10-11-27-31(5,6)28(40-21(3)35)13-14-32(27,7)24(25)12-15-33(26,34)8/h10,12,17,19,26-29H,11,13-16,18H2,1-9H3,(H,38,39)/b20-17- |
---|
InChI Key | RUEBMBLFAJUSGD-JZJYNLBNSA-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 | Not Available |
---|
Substituents | Not Available |
---|
Molecular Framework | Aliphatic homopolycyclic compounds |
---|
External Descriptors | Not Available |
---|
Biological Properties |
---|
Status | Detected and Not Quantified |
---|
Origin | Not Available |
---|
Cellular Locations | Not Available |
---|
Biofluid Locations | Not Available |
---|
Tissue Locations | Not Available |
---|
Pathways | Not Available |
---|
Applications | Not Available |
---|
Biological Roles | Not Available |
---|
Chemical Roles | Not Available |
---|
Physical Properties |
---|
State | Not Available |
---|
Appearance | Not Available |
---|
Experimental Properties | Property | Value |
---|
Melting Point | Not Available | Boiling Point | Not Available | Solubility | Not Available |
|
---|
Predicted Properties | |
---|
Spectra |
---|
Spectra | Spectrum Type | Description | Splash Key | View |
---|
Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | splash10-001i-1002940000-07bed62bd4ccfdc98303 | Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive | splash10-0h00-1001193000-7182907068467d0f8645 | Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS ("(24E)-3alpha,15alpha-Diacetoxy-23-oxo-7,9(11),24-lanostatrien-26-oic acid,1TMS,#1" TMS) - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (TMS_1_2) - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (TBDMS_1_2) - 70eV, Positive | Not Available | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0l4i-0000290000-635b126744b1540c2d48 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-05i0-3000930000-c601d199987ab0bcf68c | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-03k9-2111920000-55b8cffeebd3ea78ad58 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-016r-1000190000-6c6e79f41ae4e7e0c914 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-056r-6100790000-0a54ec2bf98497c91525 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-053r-9000830000-2e5cebdf9eba212888f8 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-06fr-1000390000-b567221175340541504e | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a4i-9000520000-e909b55443360121b66c | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4i-9300010000-d96f64dafaa49cc173b4 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0005-0106930000-ed9e683c7b901695561f | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0bu9-3903220000-b2f6ab455f46f2dc53e1 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a4l-7922200000-72f5e82641fd39fac400 | Spectrum |
|
---|
Toxicity Profile |
---|
Route of Exposure | Not Available |
---|
Mechanism of Toxicity | Not Available |
---|
Metabolism | Not Available |
---|
Toxicity Values | Not Available |
---|
Lethal Dose | Not Available |
---|
Carcinogenicity (IARC Classification) | Not Available |
---|
Uses/Sources | Not Available |
---|
Minimum Risk Level | Not Available |
---|
Health Effects | Not Available |
---|
Symptoms | Not Available |
---|
Treatment | Not Available |
---|
Concentrations |
---|
| Not Available |
---|
External Links |
---|
DrugBank ID | Not Available |
---|
HMDB ID | HMDB0035388 |
---|
FooDB ID | FDB014063 |
---|
Phenol Explorer ID | Not Available |
---|
KNApSAcK ID | Not Available |
---|
BiGG ID | Not Available |
---|
BioCyc ID | Not Available |
---|
METLIN ID | Not Available |
---|
PDB ID | Not Available |
---|
Wikipedia Link | Not Available |
---|
Chemspider ID | Not Available |
---|
ChEBI ID | Not Available |
---|
PubChem Compound ID | 131751735 |
---|
Kegg Compound ID | Not Available |
---|
YMDB ID | Not Available |
---|
ECMDB ID | Not Available |
---|
References |
---|
Synthesis Reference | Not Available |
---|
MSDS | Not Available |
---|
General References | |
---|