EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:206081 - 6,7-diketothiomarinol C

ChEBI IDCHEBI:206081
ChEBI Name6,7-diketothiomarinol C
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC30H42N2O8S2
Net Charge0
Average Mass622.806
Monoisotopic Mass622.23826
SMILESC/C(=C\C(=O)OCCCCCCCC(=O)NC1C(=O)NC2=CSSC21)C[C@@H]1OCC(C/C=C/[C@@H](C)[C@H](C)O)=C(O)C1=O
InChIInChI=1S/C30H42N2O8S2/c1-18(14-23-28(37)27(36)21(16-40-23)11-9-10-19(2)20(3)33)15-25(35)39-13-8-6-4-5-7-12-24(34)32-26-29-22(17-41-42-29)31-30(26)38/h9-10,15,17,19-20,23,26,29,33,36H,4-8,11-14,16H2,1-3H3,(H,31,38)(H,32,34)/b10-9+,18-15+/t19-,20+,23+,26?,29?/m1/s1
InChIKeyGMHYQDMPBBQNGP-HTGOIRACSA-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)
6,7-diketothiomarinol C (CHEBI:206081) 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)-4-[(6S)-4-hydroxy-3-[(E,4R,5S)-5-hydroxy-4-methylhex-2-enyl]-5-oxo-2H-pyran-6-yl]-3-methylbut-2-enoate