CHEBI:192072 - Isoacteoside

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 Isoacteoside
ChEBI ID CHEBI:192072
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C29H36O15
Net Charge 0
Average Mass 624.592
Monoisotopic Mass 624.20542
InChI InChI=1S/C29H36O15/c1-13-22(35)24(37)25(38)29(42-13)44-27-23(36)20(12-41-21(34)7-4-14-2-5-16(30)18(32)10-14)43-28(26(27)39)40-9-8-15-3-6-17(31)19(33)11-15/h2-7,10-11,13,20,22-33,35-39H,8-9,12H2,1H3/b7-4+/t13-,20+,22-,23+,24+,25+,26+,27-,28+,29-/m0/s1
InChIKey FNMHEHXNBNCPCI-QEOJJFGVSA-N
SMILES O([C@H]1[C@H](O)[C@H](O[C@@H](OCCC2=CC(O)=C(O)C=C2)[C@@H]1O)COC(=O)/C=C/C3=CC(O)=C(O)C=C3)[C@@H]4O[C@H]([C@H](O)[C@@H](O)[C@H]4O)C
Metabolite of Species Details
Populus trichocarpa (NCBI:txid3694) Found in root (BTO:0001188). See: MetaboLights Study
Roles Classification
Chemical Role(s): Bronsted acid
A molecular entity capable of donating a hydron to an acceptor (Bronsted base).
(via oxoacid )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing Isoacteoside (CHEBI:192072) is a hydroxycinnamic acid (CHEBI:24689)
IUPAC Name
[(2R,3R,4S,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3,5-dihydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Manual Xref Database
4977818 ChemSpider
View more database links
Registry Number Type Source
61303-13-7 CAS Registry Number ChemIDplus