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CHEBI:206121 - 8-epi-7-ketothiomarinol A

ChEBI IDCHEBI:206121
ChEBI Name8-epi-7-ketothiomarinol A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC30H44N2O9S2
Net Charge0
Average Mass640.821
Monoisotopic Mass640.24882
SMILESC/C(=C\C(=O)OCCCCCCCC(=O)NC1C(=O)NC2=CSSC21)[C@@H](O)[C@@H]1OC[C@@H](C/C=C/[C@@H](C)[C@H](C)O)C(=O)[C@H]1O
InChIInChI=1S/C30H44N2O9S2/c1-17(19(3)33)10-9-11-20-15-41-28(27(38)26(20)37)25(36)18(2)14-23(35)40-13-8-6-4-5-7-12-22(34)32-24-29-21(16-42-43-29)31-30(24)39/h9-10,14,16-17,19-20,24-25,27-29,33,36,38H,4-8,11-13,15H2,1-3H3,(H,31,39)(H,32,34)/b10-9+,18-14+/t17-,19+,20-,24?,25-,27-,28+,29?/m1/s1
InChIKeyXPZMGICTQSOZLR-BIIOZLEESA-N
Species of MetaboliteComponentSourceComments
Pseudoalteromonasspecies (ncbitaxon:53249) - PubMed (28181382)
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
ChEBI Ontology
Outgoing Relation(s)
8-epi-7-ketothiomarinol A (CHEBI:206121) is a N-acyl-amino acid (CHEBI:51569)
IUPAC Name 
[8-oxo-8-[(5-oxo-6,6a-dihydro-4H-dithiolo[4,3-b]pyrrol-6-yl)amino]octyl] (E,4R)-4-hydroxy-4-[(2S,3S,5R)-3-hydroxy-5-[(E,4R,5S)-5-hydroxy-4-methylhex-2-enyl]-4-oxooxan-2-yl]-3-methylbut-2-enoate