CHEBI:187680 - Sagecoumarin

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ChEBI Name Sagecoumarin
ChEBI ID CHEBI:187680
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C27H20O12
Net Charge 0
Average Mass 536.445
Monoisotopic Mass 536.09548
InChI InChI=1S/C27H20O12/c28-16-4-1-14(8-17(16)29)9-23(26(34)35)38-25(33)6-3-13-2-5-21(20(32)7-13)37-24-11-15-10-18(30)19(31)12-22(15)39-27(24)36/h1-8,10-12,23,28-32H,9H2,(H,34,35)/b6-3+
InChIKey FGLLLJUSIHHQKZ-ZZXKWVIFSA-N
SMILES O(C(CC1=CC(O)=C(O)C=C1)C(O)=O)C(=O)\C=C\C2=CC(O)=C(OC3=CC=4C(OC3=O)=CC(O)=C(O)C4)C=C2
Metabolite of Species Details
Mus musculus (NCBI:txid10090) Found in feces (BTO:0000440). of strain C57BL/6 Mouse [NCIT:C14424] See: MetaboLights Study
ChEBI Ontology
Outgoing Sagecoumarin (CHEBI:187680) is a hydroxycoumarin (CHEBI:37912)
IUPAC Name
2-[(E)-3-[4-(6,7-dihydroxy-2-oxochromen-3-yl)oxy-3-hydroxyphenyl]prop-2-enoyl]oxy-3-(3,4-dihydroxyphenyl)propanoic acid
Manual Xrefs Databases
35013690 ChemSpider
HMDB0034035 HMDB
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