CHEBI:198614 - Squalestatin H1

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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 H1
ChEBI ID CHEBI:198614
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information ZINC000004097885
Download Molfile XML SDF
Formula C25H30O12
Net Charge 0
Average Mass 522.503
Monoisotopic Mass 522.17373
InChI InChI=1S/C25H30O12/c1-13(18(35-15(3)26)14(2)11-16-7-5-4-6-8-16)9-10-24-17(27)12-23(37-24,21(30)31)25(34,22(32)33)19(36-24)20(28)29/h4-8,14,17-19,27,34H,1,9-12H2,2-3H3,(H,28,29)(H,30,31)(H,32,33)/t14-,17-,18-,19-,23+,24+,25-/m1/s1
InChIKey LXSZCAUKBBTSFP-NFQMRGDASA-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](C2)O)C(=O)O
Metabolite of Species Details
Phomaspecies C2932 (NCBI:txid86977) See: PubMed
ChEBI Ontology
Outgoing Squalestatin H1 (CHEBI:198614) has functional parent tetracarboxylic acid (CHEBI:35742)
Squalestatin H1 (CHEBI:198614) is a organooxygen compound (CHEBI:36963)
IUPAC Name
(1S,3S,4S,5R,7R)-1-[(4S,5R)-4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl]-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid
Manual Xref Database
78439584 ChemSpider
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