Record Information |
---|
Version | 1.0 |
---|
Creation Date | 2016-05-26 02:34:09 UTC |
---|
Update Date | 2016-11-09 01:19:14 UTC |
---|
Accession Number | CHEM031328 |
---|
Identification |
---|
Common Name | 28-Glucosylsiaresinolate 3-arabinoside |
---|
Class | Small Molecule |
---|
Description | 28-Glucosylsiaresinolate 3-arabinoside is found in herbs and spices. 28-Glucosylsiaresinolate 3-arabinoside is a constituent of Sanguisorba officinalis (burnet bloodwort). |
---|
Contaminant Sources | |
---|
Contaminant Type | Not Available |
---|
Chemical Structure | |
---|
Synonyms | Value | Source |
---|
28-Glucosylsiaresinolic acid 3-arabinoside | Generator | (2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl (1S,4ar,6as,6BR,10S,12ar,14BS)-1-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid | Generator |
|
---|
Chemical Formula | C41H66O13 |
---|
Average Molecular Mass | 766.955 g/mol |
---|
Monoisotopic Mass | 766.450 g/mol |
---|
CAS Registry Number | 356785-71-2 |
---|
IUPAC Name | (2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (1S,4aR,6aS,6bR,10S,12aR,14bS)-1-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate |
---|
Traditional Name | (2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (1S,4aR,6aS,6bR,10S,12aR,14bS)-1-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate |
---|
SMILES | [H][C@@]12[C@H](O)C(C)(C)CC[C@@]1(CC[C@]1(C)C2=CCC2[C@@]3(C)CC[C@H](O[C@@H]4OC[C@H](O)[C@H](O)[C@H]4O)C(C)(C)C3CC[C@@]12C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O |
---|
InChI Identifier | InChI=1S/C41H66O13/c1-36(2)14-16-41(35(50)54-34-31(48)29(46)28(45)22(18-42)52-34)17-15-39(6)20(26(41)32(36)49)8-9-24-38(5)12-11-25(37(3,4)23(38)10-13-40(24,39)7)53-33-30(47)27(44)21(43)19-51-33/h8,21-34,42-49H,9-19H2,1-7H3/t21-,22+,23?,24?,25-,26+,27-,28+,29-,30+,31+,32-,33-,34-,38-,39+,40+,41-/m0/s1 |
---|
InChI Key | SLQHZBXUSQZYTB-ZABDJLAHSA-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
- Glycosyl compound
- O-glycosyl compound
- Monosaccharide
- Oxane
- Cyclic alcohol
- Carboxylic acid ester
- Secondary alcohol
- Polyol
- Organoheterocyclic compound
- Oxacycle
- Monocarboxylic acid or derivatives
- Acetal
- Carboxylic acid derivative
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- Carbonyl group
- Primary alcohol
- Alcohol
- Aliphatic heteropolycyclic compound
|
---|
Molecular Framework | Aliphatic heteropolycyclic 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 (TMS_1_1) - 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 (TMS_1_3) - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (TMS_1_4) - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (TMS_1_5) - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (TMS_1_6) - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (TMS_1_7) - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (TMS_1_8) - 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 GC-MS | Predicted GC-MS Spectrum - GC-MS (TBDMS_1_3) - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (TBDMS_1_4) - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (TBDMS_1_5) - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (TBDMS_1_6) - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (TBDMS_1_7) - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (TBDMS_1_8) - 70eV, Positive | Not Available | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-00ks-0400598600-2aa56a7e3f1d0c757e4d | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-06dr-0300946100-0cb592aadbc6ffefd4b3 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00di-1200911000-cb3a128124b061988634 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0gbi-1300269700-530afa70381f40e313bf | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0wn9-3700459200-1b6014b0b74d228fa698 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-01ox-9500543000-833ecd23c5497e09c8c2 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-014i-0000439300-143a66d2046c25616262 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-066r-1400912200-a23fc53a3a8b3da63f87 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0aor-5930801100-8c4910d184842686971e | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0gb9-0200016900-ffe5c58ac89e89485fe6 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0gb9-6300209300-139278801d50e90574f0 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4i-9200122000-68640f768c5109391c5d | 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 | HMDB0037909 |
---|
FooDB ID | FDB017065 |
---|
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 | 35014487 |
---|
ChEBI ID | Not Available |
---|
PubChem Compound ID | 131752252 |
---|
Kegg Compound ID | Not Available |
---|
YMDB ID | Not Available |
---|
ECMDB ID | Not Available |
---|
References |
---|
Synthesis Reference | Not Available |
---|
MSDS | Not Available |
---|
General References | |
---|