CHEBI:206138 - Squalestatin X1

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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 X1
ChEBI ID CHEBI:206138
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C34H44O14
Net Charge 0
Average Mass 676.712
Monoisotopic Mass 676.27311
InChI InChI=1S/C34H44O14/c1-6-7-11-19(2)14-15-24(36)46-27-26(37)32(47-28(29(38)39)33(44,30(40)41)34(27,48-32)31(42)43)17-16-20(3)25(45-22(5)35)21(4)18-23-12-9-8-10-13-23/h8-10,12-15,19,21,25-28,37,44H,3,6-7,11,16-18H2,1-2,4-5H3,(H,38,39)(H,40,41)(H,42,43)/b15-14+/t19?,21-,25-,26-,27-,28-,32+,33-,34+/m1/s1
InChIKey FISMDHMMGPGKKO-PCHOQMDKSA-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@@H](OC(=O)C)[C@@H](CC3=CC=CC=C3)C)C(=O)O)/C=C/C(CCCC)C
Metabolite of Species Details
Phomaspecies C2932 (NCBI:txid86977) See: PubMed
ChEBI Ontology
Outgoing Squalestatin X1 (CHEBI:206138) has functional parent hexacarboxylic acid (CHEBI:59359)
Squalestatin X1 (CHEBI:206138) 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-methyloct-2-enoyl]oxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid
Manual Xref Database
78439826 ChemSpider
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