CHEBI:203533 - Squalestatin S4

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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 S4
ChEBI ID CHEBI:203533
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information ZINC000004097885
Download Molfile XML SDF
Formula C35H47NO13
Net Charge 0
Average Mass 689.755
Monoisotopic Mass 689.30474
InChI InChI=1S/C35H47NO13/c1-7-19(2)17-20(3)13-14-25(38)47-28-27(39)33(48-29(30(40)41)34(46,31(42)43)35(28,49-33)32(44)45)16-15-21(4)26(36-23(6)37)22(5)18-24-11-9-8-10-12-24/h8-14,19-20,22,26-29,39,46H,4,7,15-18H2,1-3,5-6H3,(H,36,37)(H,40,41)(H,42,43)(H,44,45)/b14-13+/t19-,20+,22?,26?,27+,28+,29+,33-,34+,35-/m0/s1
InChIKey YGDFWLVAOLEXCM-IWTASNIASA-N
SMILES O=C(O[C@H]1[C@]2(O[C@@]([C@@H]1O)(O[C@@H]([C@@]2(O)C(=O)O)C(=O)O)CCC(=C)C(NC(=O)C)C(CC3=CC=CC=C3)C)C(=O)O)/C=C/[C@H](C[C@H](CC)C)C
Metabolite of Species Details
Phomaspecies C2932 (NCBI:txid86977) See: PubMed
ChEBI Ontology
Outgoing Squalestatin S4 (CHEBI:203533) has functional parent tetracarboxylic acid (CHEBI:35742)
Squalestatin S4 (CHEBI:203533) is a organooxygen compound (CHEBI:36963)
IUPAC Name
(1S,3S,4S,5R,6R,7R)-1-(4-acetamido-5-methyl-3-methylidene-6-phenylhexyl)-6-[(E,4S,6S)-4,6-dimethyloct-2-enoyl]oxy-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid
Manual Xref Database
78439664 ChemSpider
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