CHEBI:181718 - (2S,3R,4S,5R)-2-[[2-hydroxy-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracos-4-en-9-yl]oxy]oxane-3,4,5-triol

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 (2S,3R,4S,5R)-2-[[2-hydroxy-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracos-4-en-9-yl]oxy]oxane-3,4,5-triol
ChEBI ID CHEBI:181718
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C35H54O9
Net Charge 0
Average Mass 618.808
Monoisotopic Mass 618.37678
InChI InChI=1S/C35H54O9/c1-17-14-19-26(30(4,5)40)44-35(43-19)25(17)31(6)12-13-34-16-33(34)11-10-22(42-27-24(38)23(37)18(36)15-41-27)29(2,3)20(33)8-9-21(34)32(31,7)28(35)39/h9,17-20,22-28,36-40H,8,10-16H2,1-7H3/t17?,18-,19?,20?,22?,23+,24-,25?,26?,27+,28?,31?,32?,33?,34?,35?/m1/s1
InChIKey LTVCFOSNIVVOBK-RSGHPYSYSA-N
SMILES O1C23OC(C1CC(C3C4(C(C=5C6(C7(C6)C(C(C(O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)CC7)(C)C)CC5)CC4)(C2O)C)C)C)C(O)(C)C
ChEBI Ontology
Outgoing (2S,3R,4S,5R)-2-[[2-hydroxy-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracos-4-en-9-yl]oxy]oxane-3,4,5-triol (CHEBI:181718) is a triterpenoid (CHEBI:36615)
IUPAC Name
(2S,3R,4S,5R)-2-[[2-hydroxy-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracos-4-en-9-yl]oxy]oxane-3,4,5-triol
Manual Xref Database
22914130 ChemSpider
View more database links