CHEBI:177990 - 3''-O-Caffeoylcosmosiin

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name 3''-O-Caffeoylcosmosiin
ChEBI ID CHEBI:177990
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C30H26O13
Net Charge 0
Average Mass 594.525
Monoisotopic Mass 594.13734
InChI InChI=1S/C30H26O13/c31-13-24-27(38)29(43-25(37)8-2-14-1-7-18(33)19(34)9-14)28(39)30(42-24)40-17-10-20(35)26-21(36)12-22(41-23(26)11-17)15-3-5-16(32)6-4-15/h1-12,24,27-35,38-39H,13H2/b8-2+
InChIKey GKSHQQDCYIESFY-KRXBUXKQSA-N
SMILES O1C(C(O)C(OC(=O)/C=C/C2=CC(O)=C(O)C=C2)C(O)C1OC=3C=C4OC(=CC(=O)C4=C(O)C3)C5=CC=C(O)C=C5)CO
Metabolite of Species Details
Bombyx mori (NCBI:txid7091) Found in hemolymph (BTO:0000572).
ChEBI Ontology
Outgoing 3''-O-Caffeoylcosmosiin (CHEBI:177990) is a flavonoids (CHEBI:72544)
3''-O-Caffeoylcosmosiin (CHEBI:177990) is a glycoside (CHEBI:24400)
IUPAC Name
[3,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-6-(hydroxymethyl)oxan-4-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Manual Xref Database
HMDB0037345 HMDB
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