loading...| Preferred Name |
Theacitrin A |
| Synonyms |
[2-[3a,5,7-trihydroxy-3,4,6-trioxo-1-(3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl)-8bH-cyclopenta[a]inden-8a-yl]-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate |
| ID |
http://purl.obolibrary.org/obo/CHEBI_187596 |
| charge |
0 |
| database_cross_reference |
HMDB:HMDB0031888 Chemspider:35013396 |
| formula |
C37H28O18 |
| has_exact_synonym |
[2-[3a,5,7-trihydroxy-3,4,6-trioxo-1-(3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl)-8bH-cyclopenta[a]inden-8a-yl]-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate |
| has_obo_namespace |
chebi_ontology |
| id |
CHEBI:187596 |
| in_subset | |
| inchi |
InChI=1S/C37H28O18/c38-12-3-17(40)14-7-21(44)31(53-23(14)5-12)16-9-26(46)37(52)32(16)36(10-22(45)29(48)30(49)27(36)33(37)50)34-25(8-15-18(41)4-13(39)6-24(15)54-34)55-35(51)11-1-19(42)28(47)20(43)2-11/h1-6,9-10,21,25,31-32,34,38-45,47,49,52H,7-8H2 |
| inchikey |
WCQMIZTZMRUYPY-UHFFFAOYSA-N |
| label |
Theacitrin A |
| mass |
760.613 |
| monoisotopicmass |
760.12756 |
| notation |
CHEBI:187596 |
| prefLabel |
Theacitrin A |
| smiles |
O1C(C23C4C(O)(C(=O)C2=C(O)C(=O)C(O)=C3)C(=O)C=C4C5OC=6C(CC5O)=C(O)C=C(O)C6)C(OC(=O)C7=CC(O)=C(O)C(O)=C7)CC=8C1=CC(O)=CC8O |
| treeView | |
| subClassOf |
| Delete | Mapping To | Ontology | Source |
|---|---|---|---|
| http://purl.bioontology.org/ontology/MESH/C000608631 | Medical Subject Headings / 医学主题词表 | LOOM |