CHEBI:208518 - Squalestatin U2

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 Squalestatin U2
ChEBI ID CHEBI:208518
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information ZINC000004097885
Download Molfile XML SDF
Formula C33H46O14
Net Charge 0
Average Mass 666.717
Monoisotopic Mass 666.28876
InChI InChI=1S/C33H46O14/c1-6-17(2)14-19(4)22(34)16-23(35)45-26-25(37)31(13-12-18(3)24(36)20(5)15-21-10-8-7-9-11-21)46-27(28(38)39)32(44,29(40)41)33(26,47-31)30(42)43/h7-11,17,19-20,22,24-27,34,36-37,44H,3,6,12-16H2,1-2,4-5H3,(H,38,39)(H,40,41)(H,42,43)/t17?,19?,20-,22?,24-,25-,26-,27-,31+,32-,33+/m1/s1
InChIKey YKYKYWTXDKTJJG-KNJUPECVSA-N
SMILES O=C(O)[C@@]1(O)[C@@]2(O[C@](CCC(=C)[C@@H](O)[C@@H](CC3=CC=CC=C3)C)(O[C@@H]1C(=O)O)[C@@H]([C@H]2OC(=O)CC(O)C(CC(CC)C)C)O)C(=O)O
Metabolite of Species Details
Phomaspecies C2932 (NCBI:txid86977) See: PubMed
ChEBI Ontology
Outgoing Squalestatin U2 (CHEBI:208518) has functional parent tetracarboxylic acid (CHEBI:35742)
Squalestatin U2 (CHEBI:208518) is a organooxygen compound (CHEBI:36963)
IUPAC Name
(1S,3S,4S,5R,6R,7R)-4,7-dihydroxy-6-(3-hydroxy-4,6-dimethyloctanoyl)oxy-1-[(4S,5R)-4-hydroxy-5-methyl-3-methylidene-6-phenylhexyl]-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid
Manual Xref Database
78445413 ChemSpider
View more database links