CHEBI:175710 - Macrocarpal H

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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 Macrocarpal H
ChEBI ID CHEBI:175710
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information ChemicalBook:CB31387233, ZINC000031494940
Download Molfile XML SDF
Formula C28H40O6
Net Charge 0
Average Mass 472.622
Monoisotopic Mass 472.28249
InChI InChI=1S/C28H40O6/c1-15(2)11-18(23-25(32)19(13-29)24(31)20(14-30)26(23)33)21-8-7-16(3)22-12-17(27(4,5)34)9-10-28(21,22)6/h13-15,17-18,21-22,31-34H,3,7-12H2,1-2,4-6H3/t17-,18+,21+,22+,28+/m1/s1
InChIKey OOAOETHJYYAVCC-GNLPDQNGSA-N
SMILES OC([C@]1(C[C@@]2([C@]([C@@](CCC2=C)([C@H](CC(C)C)C3=C(O)C(=C(O)C(=C3O)C=O)C=O)[H])(CC1)C)[H])[H])(C)C
ChEBI Ontology
Outgoing Macrocarpal H (CHEBI:175710) is a eudesmane sesquiterpenoid (CHEBI:62508)
IUPAC Name
5-[(1S)-1-[(1S,4aS,6R,8aS)-6-(2-hydroxypropan-2-yl)-8a-methyl-4-methylidene-1,2,3,4a,5,6,7,8-octahydronaphthalen-1-yl]-3-methylbutyl]-2,4,6-trihydroxybenzene-1,3-dicarbaldehyde
Manual Xref Database
8894581 ChemSpider
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