CHEBI:168083 - Macrocarpal I

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 Macrocarpal I
ChEBI ID CHEBI:168083
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C28H42O7
Net Charge 0
Average Mass 490.637
Monoisotopic Mass 490.29305
InChI InChI=1S/C28H42O7/c1-15(2)11-17(22-24(32)18(13-29)23(31)19(14-30)25(22)33)20-8-10-28(6,35)21-12-16(26(3,4)34)7-9-27(20,21)5/h13-17,20-21,31-35H,7-12H2,1-6H3/t16-,17-,20+,21-,27+,28-/m1/s1
InChIKey PXQFFMATXFLUPK-WFKARHRNSA-N
SMILES O[C@]1([C@]2([C@]([C@@](CC1)([C@@H](CC(C)C)C3=C(O)C(=C(O)C(=C3O)C=O)C=O)[H])(CC[C@](C2)(C(O)(C)C)[H])C)[H])C
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 Macrocarpal I (CHEBI:168083) is a eudesmane sesquiterpenoid (CHEBI:62508)
IUPAC Name
5-[(1R)-1-[(1S,4R,4aR,6R,8aS)-4-hydroxy-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-1,2,3,4a,5,6,7,8-octahydronaphthalen-1-yl]-3-methylbutyl]-2,4,6-trihydroxybenzene-1,3-dicarbaldehyde
Manual Xref Database
8158640 ChemSpider
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