CHEBI:206075 - 8-hydroxythiomarinol C

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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 8-hydroxythiomarinol C
ChEBI ID CHEBI:206075
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C30H46N2O9S2
Net Charge 0
Average Mass 642.820
Monoisotopic Mass 642.26447
InChI InChI=1S/C30H46N2O9S2/c1-18(14-22-26(36)28(37)30(39,17-41-22)12-9-10-19(2)20(3)33)15-24(35)40-13-8-6-4-5-7-11-23(34)32-25-27-21(16-42-43-27)31-29(25)38/h9-10,15-16,19-20,22,25-28,33,36-37,39H,4-8,11-14,17H2,1-3H3,(H,31,38)(H,32,34)/b10-9+,18-15+/t19-,20+,22+,25?,26?,27?,28+,30-/m1/s1
InChIKey IFTPQXFKWORJMZ-ZPKFKSAASA-N
SMILES S1SC2C(NC(=O)CCCCCCCOC(=O)/C=C(/C[C@@H]3OC[C@](O)(C/C=C/[C@H]([C@@H](O)C)C)[C@H](C3O)O)\C)C(=O)NC2=C1
Metabolite of Species Details
Pseudoalteromonasspecies (NCBI:txid53249) See: PubMed
Roles Classification
Chemical Role(s): Bronsted acid
A molecular entity capable of donating a hydron to an acceptor (Bronsted base).
(via oxoacid )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing 8-hydroxythiomarinol C (CHEBI:206075) 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)-3-methyl-4-[(2S,4S,5R)-3,4,5-trihydroxy-5-[(E,4R,5S)-5-hydroxy-4-methylhex-2-enyl]oxan-2-yl]but-2-enoate