CHEBI:197964 - Mariline A1

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 Mariline A1
ChEBI ID CHEBI:197964
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C33H43NO5
Net Charge 0
Average Mass 533.709
Monoisotopic Mass 533.31412
InChI InChI=1S/C33H43NO5/c1-21(2)11-10-12-23(5)16-18-38-29-20-27-25(7)34(33(35)31(27)32(37-9)24(29)6)28-14-13-26(36-8)19-30(28)39-17-15-22(3)4/h11,13-16,19-20,25H,10,12,17-18H2,1-9H3/b23-16+/t25-/m1/s1
InChIKey HKXBQPCKPGEUKH-OWXSRONMSA-N
SMILES O=C1N(C2=C(OCC=C(C)C)C=C(OC)C=C2)[C@H](C)C=3C1=C(OC)C(=C(OC/C=C(/CCC=C(C)C)\C)C3)C
Metabolite of Species Details
Stachylidium (NCBI:txid796327) See: PubMed
ChEBI Ontology
Outgoing Mariline A1 (CHEBI:197964) is a isoindoles (CHEBI:24897)
IUPAC Name
(3R)-5-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-methoxy-2-[4-methoxy-2-(3-methylbut-2-enoxy)phenyl]-3,6-dimethyl-3H-isoindol-1-one
Manual Xref Database
29214704 ChemSpider
View more database links