CHEBI:216573 - Squalestatin H6

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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 H6
ChEBI ID CHEBI:216573
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C23H28O12
Net Charge 0
Average Mass 496.465
Monoisotopic Mass 496.15808
InChI InChI=1S/C23H28O12/c1-12(9-13-5-3-2-4-6-13)10-14(11-24)7-8-21-15(25)16(26)23(35-21,20(31)32)22(33,19(29)30)17(34-21)18(27)28/h2-6,10,12,15-17,24-26,33H,7-9,11H2,1H3,(H,27,28)(H,29,30)(H,31,32)/b14-10-/t12?,15-,16-,17-,21+,22-,23+/m1/s1
InChIKey NNOAULQCFAVIGM-PFGYURHTSA-N
SMILES O=C(O)[C@@]1(O)[C@@]2(O[C@](CC/C(=C/C(CC3=CC=CC=C3)C)/CO)(O[C@@H]1C(=O)O)[C@@H]([C@H]2O)O)C(=O)O
Metabolite of Species Details
Phomaspecies C2932 (NCBI:txid86977) See: PubMed
ChEBI Ontology
Outgoing Squalestatin H6 (CHEBI:216573) is a carbonyl compound (CHEBI:36586)
IUPAC Name
(1S,3S,4S,5R,6R,7R)-4,6,7-trihydroxy-1-[(Z)-3-(hydroxymethyl)-5-methyl-6-phenylhex-3-enyl]-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid
Manual Xref Database
78439794 ChemSpider
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