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CHEBI:223539 - Squalestatin V1

ChEBI IDCHEBI:223539
ChEBI NameSqualestatin V1
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC35H46O15
Net Charge0
Average Mass706.738
Monoisotopic Mass706.28367
SMILESC=C(CC[C@]12O[C@H](C(=O)O)[C@@](O)(C(=O)O)[C@](C(=O)O)(O1)[C@H](OC(=O)/C=C/C(C)(O)CC(C)CC)[C@H]2O)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1
InChIInChI=1S/C35H46O15/c1-7-19(2)18-32(6,45)15-14-24(37)48-27-26(38)33(49-28(29(39)40)34(46,30(41)42)35(27,50-33)31(43)44)16-13-20(3)25(47-22(5)36)21(4)17-23-11-9-8-10-12-23/h8-12,14-15,19,21,25-28,38,45-46H,3,7,13,16-18H2,1-2,4-6H3,(H,39,40)(H,41,42)(H,43,44)/b15-14+/t19?,21-,25-,26-,27-,28-,32?,33+,34-,35+/m1/s1
InChIKeyWQHCHVDBBRDYSB-CBQHRMBWSA-N
Species of MetaboliteComponentSourceComments
Phomaspecies C2932 (ncbitaxon:86977) - PubMed (8071119)
ChEBI Ontology
Outgoing Relation(s)
Squalestatin V1 (CHEBI:223539) has functional parent hexacarboxylic acid (CHEBI:59359)
Squalestatin V1 (CHEBI:223539) 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-[(E)-4-hydroxy-4,6-dimethyloct-2-enoyl]oxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid
Manual XrefsDatabases
78439813ChemSpider