loading...| Preferred Name |
theaflavin |
|
| Synonyms |
1,8-bis((2R,3R)-3,5,7-trihydroxy-2H-1-benzopyran-2-yl)-3,4,6-trihydroxy-5H-benzocyclohepten-5-one theaflavine 3,4,5-trihydroxy-1,8-bis[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]-6H-benzo[7]annulen-6-one 1,8-bis(3-alpha,5,7-trihydroxy-2-alpha-chromanyl)-5H-benzocyclohepten-5-one (-)-theaflavin 3,4,5-trihydroxy-1,8-bis[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]-6H-benzocyclohepten-6-one |
|
| Definitions |
A biflavonoid that is 3,4,5-trihydroxybenzocyclohepten-6-one which is substituted at positions 1 and 8 by (2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl groups. It is the main red pigment in black tea. |
|
| ID |
http://purl.obolibrary.org/obo/CHEBI_136609 |
|
| alternative term |
1,8-bis((2R,3R)-3,5,7-trihydroxy-2H-1-benzopyran-2-yl)-3,4,6-trihydroxy-5H-benzocyclohepten-5-one theaflavine 3,4,5-trihydroxy-1,8-bis[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]-6H-benzo[7]annulen-6-one 1,8-bis(3-alpha,5,7-trihydroxy-2-alpha-chromanyl)-5H-benzocyclohepten-5-one (-)-theaflavin 3,4,5-trihydroxy-1,8-bis[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]-6H-benzocyclohepten-6-one |
|
| bearer_of |
http://purl.obolibrary.org/obo/CHEBI_76924 http://purl.obolibrary.org/obo/CHEBI_22586 http://purl.obolibrary.org/obo/CHEBI_33282 |
|
| charge |
0 |
|
| database_cross_reference |
PMID:26851019 Patent:KR20080052675 PMID:28939421 PMID:28190756 PMID:27237789 PMID:28381812 CAS:4670-05-7 Reaxys:25497520 Chemspider:102754 HMDB:HMDB0005788 KNApSAcK:C00009348 PMID:26386739 PMID:27838465 PMID:27756182 Wikipedia:Theaflavin FooDB:FDB012511 PMID:28639145 |
|
| formula |
C29H24O12 |
|
| has role |
http://purl.obolibrary.org/obo/CHEBI_76924 http://purl.obolibrary.org/obo/CHEBI_22586 http://purl.obolibrary.org/obo/CHEBI_33282 |
|
| has_exact_synonym |
3,4,5-trihydroxy-1,8-bis[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]-6H-benzocyclohepten-6-one |
|
| has_obo_namespace |
chebi_ontology |
|
| has_related_synonym |
1,8-bis((2R,3R)-3,5,7-trihydroxy-2H-1-benzopyran-2-yl)-3,4,6-trihydroxy-5H-benzocyclohepten-5-one theaflavine 3,4,5-trihydroxy-1,8-bis[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]-6H-benzo[7]annulen-6-one 1,8-bis(3-alpha,5,7-trihydroxy-2-alpha-chromanyl)-5H-benzocyclohepten-5-one (-)-theaflavin |
|
| has_RxCUI |
38021 |
|
| id |
CHEBI:136609 |
|
| in_subset | ||
| inchi |
InChI=1S/C29H24O12/c30-11-3-17(32)15-8-21(36)28(40-23(15)5-11)10-1-13-14(7-20(35)27(39)25(13)26(38)19(34)2-10)29-22(37)9-16-18(33)4-12(31)6-24(16)41-29/h1-7,21-22,28-33,35-37,39H,8-9H2,(H,34,38)/t21-,22-,28-,29-/m1/s1 |
|
| inchikey |
IPMYMEWFZKHGAX-ZKSIBHASSA-N |
|
| label |
theaflavin |
|
| mass |
564.495 |
|
| monoisotopicmass |
564.12678 |
|
| notation |
CHEBI:136609 |
|
| prefixIRI |
CHEBI:136609 |
|
| prefLabel |
theaflavin |
|
| smiles |
[C@@]1(OC=2C=C(O)C=C(O)C2C[C@H]1O)([H])C3=CC(=O)C(=C4C(=C3)C([C@]5(OC=6C=C(O)C=C(O)C6C[C@H]5O)[H])=CC(O)=C4O)O |
|
| textual definition |
A biflavonoid that is 3,4,5-trihydroxybenzocyclohepten-6-one which is substituted at positions 1 and 8 by (2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl groups. It is the main red pigment in black tea. |
|
| subClassOf |