CHEBI:181569 - [(1'R,3'R,4'R,6'R,12'S,13'S,16'R,18'S,21'R)-1,4',6',12',17',17'-hexamethyl-18'-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyspiro[3,6-dioxabicyclo[3.1.0]hexane-4,8'-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane]-3'-yl] acetate

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ChEBI Name [(1'R,3'R,4'R,6'R,12'S,13'S,16'R,18'S,21'R)-1,4',6',12',17',17'-hexamethyl-18'-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyspiro[3,6-dioxabicyclo[3.1.0]hexane-4,8'-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane]-3'-yl] acetate
ChEBI ID CHEBI:181569
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C37H56O10
Net Charge 0
Average Mass 660.845
Monoisotopic Mass 660.38735
InChI InChI=1S/C37H56O10/c1-18-12-37(30-33(6,47-30)17-43-37)46-21-13-32(5)23-9-8-22-31(3,4)24(45-29-28(41)27(40)20(39)15-42-29)10-11-35(22)16-36(23,35)14-25(44-19(2)38)34(32,7)26(18)21/h18,20-30,39-41H,8-17H2,1-7H3/t18?,20-,21?,22+,23+,24+,25-,26?,27+,28-,29?,30?,32+,33?,34-,35-,36+,37?/m1/s1
InChIKey GCMGJWLOGKSUGX-IFPHGTFESA-N
SMILES O([C@H]1[C@]2([C@]([C@]3([C@]4([C@]5(C4)[C@@](CC3)(C([C@@H](OC6OC[C@@H](O)[C@H](O)[C@H]6O)CC5)(C)C)[H])C1)[H])(CC7OC8(OCC9(OC89)C)CC(C27)C)C)C)C(=O)C
ChEBI Ontology
Outgoing [(1'R,3'R,4'R,6'R,12'S,13'S,16'R,18'S,21'R)-1,4',6',12',17',17'-hexamethyl-18'-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyspiro[3,6-dioxabicyclo[3.1.0]hexane-4,8'-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane]-3'-yl] acetate (CHEBI:181569) is a triterpenoid (CHEBI:36615)
IUPAC Name
[(1'R,3'R,4'R,6'R,12'S,13'S,16'R,18'S,21'R)-1,4',6',12',17',17'-hexamethyl-18'-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyspiro[3,6-dioxabicyclo[3.1.0]hexane-4,8'-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane]-3'-yl] acetate
Manual Xref Database
29814149 ChemSpider
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