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CHEBI:208700 - [(1R,10R,11R,14S,15S)-5,10-dihydroxy-1,11-bis(methylsulanyl)-2,12-dioxo-18-oxa-3,13-diazapentacyclo[11.8.0.03,11.04,9.014,20]henicosa-4(9),5,7,16,19-pentaen-15-yl] (E)-3-hydroxy-2,4,6-trimethyl-5-oxooct-6-enoate

Default Structure
ChEBI IDCHEBI:208700
ChEBI Name[(1R,10R,11R,14S,15S)-5,10-dihydroxy-1,11-bis(methylsulanyl)-2,12-dioxo-18-oxa-3,13-diazapentacyclo[11.8.0.03,11.04,9.014,20]henicosa-4(9),5,7,16,19-pentaen-15-yl] (E)-3-hydroxy-2,4,6-trimethyl-5-oxooct-6-enoate
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC31H36N2O9S2
Net Charge0
Average Mass644.768
Monoisotopic Mass644.18622
SMILESC/C=C(\C)C(=O)C(C)C(O)C(C)C(=O)O[C@H]1C=COC=C2C[C@@]3(SC)C(=O)N4c5c(O)cccc5[C@@H](O)[C@@]4(SC)C(=O)N3[C@@H]21
InChIInChI=1S/C31H36N2O9S2/c1-7-15(2)24(35)16(3)25(36)17(4)27(38)42-21-11-12-41-14-18-13-30(43-5)28(39)33-23-19(9-8-10-20(23)34)26(37)31(33,44-6)29(40)32(30)22(18)21/h7-12,14,16-17,21-22,25-26,34,36-37H,13H2,1-6H3/b15-7+/t16?,17?,21-,22-,25?,26+,30+,31+/m0/s1
InChIKeyNUNCDQJROUUESZ-UBQWZBIISA-N
Species of MetaboliteComponentSourceComments
Menisporopsis (ncbitaxon:752603) - PubMed (17067151)
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
ChEBI Ontology
Outgoing Relation(s)
[(1R,10R,11R,14S,15S)-5,10-dihydroxy-1,11-bis(methylsulanyl)-2,12-dioxo-18-oxa-3,13-diazapentacyclo[11.8.0.03,11.04,9.014,20]henicosa-4(9),5,7,16,19-pentaen-15-yl] (E)-3-hydroxy-2,4,6-trimethyl-5-oxooct-6-enoate (CHEBI:208700) is a indolyl carboxylic acid (CHEBI:46867)
IUPAC Name 
[(1R,10R,11R,14S,15S)-5,10-dihydroxy-1,11-bis(methylsulanyl)-2,12-dioxo-18-oxa-3,13-diazapentacyclo[11.8.0.03,11.04,9.014,20]henicosa-4(9),5,7,16,19-pentaen-15-yl] (E)-3-hydroxy-2,4,6-trimethyl-5-oxooct-6-enoate
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17250115ChemSpider