EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:226536 - Squalestatin W1

ChEBI IDCHEBI:226536
ChEBI NameSqualestatin W1
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC34H46O15
Net Charge0
Average Mass694.727
Monoisotopic Mass694.28367
SMILESC=C(CC[C@]12O[C@H](C(=O)O)[C@@](O)(C(=O)O)[C@](C(=O)O)(O1)[C@H](OC(=O)CC(O)CCC(C)CC)[C@H]2O)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1
InChIInChI=1S/C34H46O15/c1-6-18(2)12-13-23(36)17-24(37)47-27-26(38)32(48-28(29(39)40)33(45,30(41)42)34(27,49-32)31(43)44)15-14-19(3)25(46-21(5)35)20(4)16-22-10-8-7-9-11-22/h7-11,18,20,23,25-28,36,38,45H,3,6,12-17H2,1-2,4-5H3,(H,39,40)(H,41,42)(H,43,44)/t18?,20-,23?,25-,26-,27-,28-,32+,33-,34+/m1/s1
InChIKeyVBEUCAGQDLFDCH-MQEUEZNXSA-N
Species of MetaboliteComponentSourceComments
Phomaspecies C2932 (ncbitaxon:86977) - PubMed (8071119)
ChEBI Ontology
Outgoing Relation(s)
Squalestatin W1 (CHEBI:226536) has functional parent hexacarboxylic acid (CHEBI:59359)
Squalestatin W1 (CHEBI:226536) 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]-4,7-dihydroxy-6-(3-hydroxy-6-methyloctanoyl)oxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid
Manual XrefsDatabases
78439819ChemSpider