CHEBI:205347 - Squalestatin Y1

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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 Squalestatin Y1
ChEBI ID CHEBI:205347
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information ZINC000004097885
Download Molfile XML SDF
Formula C35H48O14
Net Charge 0
Average Mass 692.755
Monoisotopic Mass 692.30441
InChI InChI=1S/C35H48O14/c1-7-19(2)17-20(3)13-14-25(37)47-28-27(38)33(48-29(30(39)40)34(45,31(41)42)35(28,49-33)32(43)44)16-15-21(4)26(46-23(6)36)22(5)18-24-11-9-8-10-12-24/h8-12,19-20,22,26-29,38,45H,4,7,13-18H2,1-3,5-6H3,(H,39,40)(H,41,42)(H,43,44)/t19?,20?,22-,26-,27-,28-,29-,33+,34-,35+/m1/s1
InChIKey QGBYFOLYEPZFML-QZUFLENVSA-N
SMILES O=C(O)[C@@]1(O)[C@@]2(O[C@](CCC(=C)[C@@H](OC(=O)C)[C@@H](CC3=CC=CC=C3)C)(O[C@@H]1C(=O)O)[C@@H]([C@H]2OC(=O)CCC(CC(CC)C)C)O)C(=O)O
Metabolite of Species Details
Phomaspecies C2932 (NCBI:txid86977) See: PubMed
ChEBI Ontology
Outgoing Squalestatin Y1 (CHEBI:205347) has functional parent hexacarboxylic acid (CHEBI:59359)
Squalestatin Y1 (CHEBI:205347) is a organooxygen compound (CHEBI:36963)
IUPAC Name
(1S,3S,4S,5R,6R,7R)-1-[(4S,5R)-4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl]-6-(4,6-dimethyloctanoyloxy)-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid
Manual Xref Database
78439698 ChemSpider
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