Record Information |
---|
Version | 1.0 |
---|
Creation Date | 2016-05-25 23:11:38 UTC |
---|
Update Date | 2016-11-09 01:18:19 UTC |
---|
Accession Number | CHEM026717 |
---|
Identification |
---|
Common Name | Castacrenin F |
---|
Class | Small Molecule |
---|
Description | Constituent of the wood of Castanea crenata (Japanese chestnut). Castacrenin F is found in nuts. |
---|
Contaminant Sources | |
---|
Contaminant Type | Not Available |
---|
Chemical Structure | |
---|
Synonyms | Not Available |
---|
Chemical Formula | C55H30O33 |
---|
Average Molecular Mass | 1218.807 g/mol |
---|
Monoisotopic Mass | 1218.067 g/mol |
---|
CAS Registry Number | 200435-36-5 |
---|
IUPAC Name | 7,8,9,12,13,14,25,26,27,30,31,32,35,36,37-pentadecahydroxy-46-{6,7,13,14-tetrahydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]hexadeca-1(15),4,6,8(16),11,13-hexaen-5-yl}-3,18,21,41,43-pentaoxanonacyclo[27.13.3.1³⁸,⁴².0²,²⁰.0⁵,¹⁰.0¹¹,¹⁶.0²³,²⁸.0³³,⁴⁵.0³⁴,³⁹]hexatetraconta-5,7,9,11,13,15,23(28),24,26,29,31,33(45),34,36,38-pentadecaene-4,17,22,40,44-pentone |
---|
Traditional Name | 7,8,9,12,13,14,25,26,27,30,31,32,35,36,37-pentadecahydroxy-46-{6,7,13,14-tetrahydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]hexadeca-1(15),4,6,8(16),11,13-hexaen-5-yl}-3,18,21,41,43-pentaoxanonacyclo[27.13.3.1³⁸,⁴².0²,²⁰.0⁵,¹⁰.0¹¹,¹⁶.0²³,²⁸.0³³,⁴⁵.0³⁴,³⁹]hexatetraconta-5,7,9,11,13,15,23(28),24,26,29,31,33(45),34,36,38-pentadecaene-4,17,22,40,44-pentone |
---|
SMILES | OC1=CC2=C(C(O)=C1O)C1=C(O)C(O)=C(O)C3=C1C(=O)OC(C1OC(=O)C4=C(C1C1=C5C(=O)OC6=C7C(=CC(O)=C6O)C(=O)OC(C(O)=C1O)=C57)C(O)=C(O)C(O)=C34)C1OC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O)C(O)=C(O)C=C3C(=O)OCC1OC2=O |
---|
InChI Identifier | InChI=1S/C55H30O33/c56-10-1-6-15(33(64)29(10)60)16-7(2-11(57)30(61)34(16)65)51(77)84-44-14(5-82-49(6)75)83-50(76)8-3-12(58)31(62)35(66)17(8)19-26-20(37(68)41(72)36(19)67)21-27-22(39(70)42(73)38(21)69)25(47(87-53(27)79)48(44)88-54(26)80)23-28-24-18-9(52(78)85-46(24)43(74)40(23)71)4-13(59)32(63)45(18)86-55(28)81/h1-4,14,25,44,47-48,56-74H,5H2 |
---|
InChI Key | MLTBCPQCBQEVMT-UHFFFAOYSA-N |
---|
Chemical Taxonomy |
---|
Description | belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit. |
---|
Kingdom | Organic compounds |
---|
Super Class | Phenylpropanoids and polyketides |
---|
Class | Tannins |
---|
Sub Class | Hydrolyzable tannins |
---|
Direct Parent | Hydrolyzable tannins |
---|
Alternative Parents | |
---|
Substituents | - Hydrolyzable tannin
- Ellagic_acid
- Pentacarboxylic acid or derivatives
- 7,8-dihydroxycoumarin
- Gallic acid or derivatives
- Isocoumarin
- Coumarin
- Benzopyran
- Isochromane
- 1-benzopyran
- 2-benzopyran
- Pyranone
- 1-hydroxy-2-unsubstituted benzenoid
- 1-hydroxy-4-unsubstituted benzenoid
- Pyran
- Benzenoid
- Heteroaromatic compound
- Lactone
- Carboxylic acid ester
- Carboxylic acid derivative
- Oxacycle
- Organoheterocyclic compound
- Polyol
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Aromatic heteropolycyclic compound
|
---|
Molecular Framework | Aromatic 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 LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0gb9-0197000030-fd2d478bb800fa905eaa | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0uy1-0593000011-208bf4f511af116de833 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-004j-2095000741-a8db0ee4e5c140c4a78a | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-01b9-0960000010-24905027d58198942253 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00xr-0921000031-627d3e5deca2de787de3 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0abd-1941000010-64ffddcd9cb4f6367a28 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-014i-0090000000-d8842ecb309bfe55cf2d | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-014i-0090000000-99ee7eec30597505b33c | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-090r-0900000000-c114e2fceb2306501a50 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-0090000000-49a436795653e3708d1a | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-014i-0890000000-39d557122dbc5c8e50d1 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-053r-0900000000-81088bef48a15874c602 | 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 | HMDB0031894 |
---|
FooDB ID | FDB008579 |
---|
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 | 131751203 |
---|
Kegg Compound ID | Not Available |
---|
YMDB ID | Not Available |
---|
ECMDB ID | Not Available |
---|
References |
---|
Synthesis Reference | Not Available |
---|
MSDS | Not Available |
---|
General References | |
---|