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Gomisin D - 98%, high purity , CAS No.60546-10-3
Basic Description
Specifications & Purity
≥98%
Storage Temp
Room temperature
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Phenylpropanoids and polyketides
Class
Tannins
Subclass
Hydrolyzable tannins
Intermediate Tree Nodes
Not available
Direct Parent
Hydrolyzable tannins
Alternative Parents
Lignan lactones Dibenzocyclooctadiene lignans Benzodioxoles Anisoles Alkyl aryl ethers Tertiary alcohols Lactones Carboxylic acid esters Oxacyclic compounds Monocarboxylic acids and derivatives Acetals Organic oxides Hydrocarbon derivatives Carbonyl compounds
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
Hydrolyzable tannin - Dibenzocyclooctane lignan - Lignan lactone - Benzodioxole - Anisole - Alkyl aryl ether - Benzenoid - Tertiary alcohol - Lactone - Carboxylic acid ester - Organoheterocyclic compound - Oxacycle - Monocarboxylic acid or derivatives - Ether - Acetal - Carboxylic acid derivative - Organooxygen compound - Carbonyl group - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Alcohol - Aromatic heteropolycyclic compound
Description
This compound 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.
External Descriptors
Not available
Data sources
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.
Names and Identifiers
IUPAC Name
12,25-dihydroxy-18,19,20-trimethoxy-11,12,24,25-tetramethyl-4,6,9,14-tetraoxapentacyclo[13.7.3.03,7.08,22.016,21]pentacosa-1,3(7),8(22),16,18,20-hexaen-13-one
INCHI
InChI=1S/C28H34O10/c1-13-8-15-9-18-22(37-12-36-18)24-19(15)20-16(10-17(32-5)21(33-6)23(20)34-7)25(27(13,3)30)38-26(29)28(4,31)14(2)11-35-24/h9-10,13-14,25,30-31H,8,11-12H2,1-7H3
InChIKey
VLLFEMVDMFTBHG-UHFFFAOYSA-N
Smiles
CC1CC2=CC3=C(C4=C2C5=C(C(=C(C=C5C(C1(C)O)OC(=O)C(C(CO4)C)(C)O)OC)OC)OC)OCO3
Isomeric SMILES
CC1CC2=CC3=C(C4=C2C5=C(C(=C(C=C5C(C1(C)O)OC(=O)C(C(CO4)C)(C)O)OC)OC)OC)OCO3
PubChem CID
75130910
MeSH Entry Terms
gomisin D
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
530.600 g/mol
XLogP3
3.500
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
10
Rotatable Bond Count
3
Exact Mass
530.215 Da
Monoisotopic Mass
530.215 Da
Topological Polar Surface Area
122.000 Ų
Heavy Atom Count
38
Formal Charge
0
Complexity
871.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
5
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
The total count of all stereochemical bonds
0
Covalently-Bonded Unit Count
1
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