CHEBI:168556 - 12-Dihydrodalbinol O-glucoside

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 12-Dihydrodalbinol O-glucoside
ChEBI ID CHEBI:168556
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C29H34O13
Net Charge 0
Average Mass 590.578
Monoisotopic Mass 590.19994
InChI InChI=1S/C29H34O13/c1-12(10-39-28-25(33)24(32)23(31)21(9-30)41-28)17-6-14-16(40-17)5-4-13-26(14)42-22-11-38-18-8-20(37-3)19(36-2)7-15(18)29(22,35)27(13)34/h4-5,7-8,17,21-25,27-28,30-35H,1,6,9-11H2,2-3H3/t17?,21?,22?,23-,24+,25?,27?,28-,29?/m1/s1
InChIKey SFNXYXPFXFEMOK-BMEUIMBSSA-N
SMILES O1C2C(O)(C(O)C3=C1C=4CC(OC4C=C3)C(CO[C@@H]5OC([C@@H](O)[C@H](O)C5O)CO)=C)C=6C(OC2)=CC(OC)=C(OC)C6
Metabolite of Species Details
Malus domestica (NCBI:txid3750) Found in exocarp (BTO:0000733). of strain Malus x domestica Borkh. cv. Ruixue See: MetaboLights Study
ChEBI Ontology
Outgoing 12-Dihydrodalbinol O-glucoside (CHEBI:168556) is a glycoside (CHEBI:24400)
12-Dihydrodalbinol O-glucoside (CHEBI:168556) is a rotenoid (CHEBI:71543)
IUPAC Name
(2R,4S,5S)-2-[2-(12,13-dihydroxy-16,17-dimethoxy-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-6-yl)prop-2-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Manual Xrefs Databases
24842944 ChemSpider
LMPK12060032 LIPID MAPS
View more database links