CHEBI:168267 - Castacrenin A

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ChEBI Name Castacrenin A
ChEBI ID CHEBI:168267
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C27H18O17
Net Charge 0
Average Mass 614.424
Monoisotopic Mass 614.05440
InChI InChI=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
InChIKey ORHDVCFHUVVLAU-UHFFFAOYSA-N
SMILES O1C2C(OC(=O)C=3C2=C(O)C(O)=C(O)C3C=4C5=C6C7=C(OC5=O)C(O)=C(O)C=C7C(OC6=C(O)C4O)=O)C(O)C1C(O)CO
Metabolite of Species Details
Malus domestica (NCBI:txid3750) Found in exocarp (BTO:0000733). of strain Malus x domestica Borkh. cv. Ruixue See: MetaboLights Study
Roles Classification
Application(s): astringent
A compound that causes the contraction of body tissues, typically used to reduce bleeding from minor abrasions.
(via tannin )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing 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 Xrefs Databases
35013243 ChemSpider
HMDB0030625 HMDB
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