EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:168267 - Castacrenin A

ChEBI IDCHEBI:168267
ChEBI NameCastacrenin A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC27H18O17
Net Charge0
Average Mass614.424
Monoisotopic Mass614.05440
SMILESO=C1OC2C(OC(C(O)CO)C2O)c2c(O)c(O)c(O)c(-c3c(O)c(O)c4oc(=O)c5cc(O)c(O)c6oc(=O)c3c4c65)c21
InChIInChI=1S/C27H18O17/c28-2-5(30)20-19(37)24-23(41-20)12-11(27(40)44-24)8(14(32)17(35)16(12)34)7-10-9-6-3(25(38)42-22(9)18(36)15(7)33)1-4(29)13(31)21(6)43-26(10)39/h1,5,19-20,23-24,28-37H,2H2
InChIKeyORHDVCFHUVVLAU-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Malus domestica (ncbitaxon:3750) exocarp (BTO:0000733) MetaboLights (MTBLS2384) Strain: Malus x domestica Borkh. cv. Ruixue
Roles Classification
Application:
astringent  A compound that causes the contraction of body tissues, typically used to reduce bleeding from minor abrasions.
ChEBI Ontology
Outgoing Relation(s)
Castacrenin A (CHEBI:168267) is a tannin (CHEBI:26848)
IUPAC Name 
5-[2-(1,2-dihydroxyethyl)-3,7,8,9-tetrahydroxy-5-oxo-2,3,3a,9b-tetrahydrouro[3,2-c]isochromen-6-yl]-6,7,13,14-tetrahydroxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4(16),5,7,11,13-hexaene-3,10-dione
Manual XrefsDatabases
35013243ChemSpider
HMDB0030625HMDB