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CHEBI:198029 - Leptosin M1

ChEBI IDCHEBI:198029
ChEBI NameLeptosin M1
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC33H36N6O8S2
Net Charge0
Average Mass708.819
Monoisotopic Mass708.20360
SMILESCO[C@@]12C(=O)N(C)[C@@H](CO)C(=O)N1[C@@H]1Nc3ccccc3[C@]1(C13c4ccccc4N[C@@H]1N1C(=O)[C@]4(C(C)C)SS[C@]1(C(=O)N4C)[C@H]3O)[C@@H]2O
InChIInChI=1S/C33H36N6O8S2/c1-15(2)32-28(46)39-25-30(17-11-7-9-13-19(17)35-25,23(43)33(39,49-48-32)27(45)37(32)4)29-16-10-6-8-12-18(16)34-24(29)38-21(41)20(14-40)36(3)26(44)31(38,47-5)22(29)42/h6-13,15,20,22-25,34-35,40,42-43H,14H2,1-5H3/t20-,22-,23-,24-,25+,29-,30?,31-,32-,33-/m0/s1
InChIKeyZVARQDQPESZGQS-DOVISVJISA-N
Species of MetaboliteComponentSourceComments
Leptosphaeriaspecies (ncbitaxon:1755431) - DOI (10.1016/s0040-4020(01)01170-x)
ChEBI Ontology
Outgoing Relation(s)
Leptosin M1 (CHEBI:198029) is a pyrroloindole (CHEBI:48133)
IUPAC Name 
(1S,2S,3S,11R,14S)-2-hydroxy-3-[(1S,4S,7S,8S,9R)-8-hydroxy-4-(hydroxymethyl)-7-methoxy-5-methyl-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl]-18-methyl-14-propan-2-yl-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-triene-13,17-dione
Manual XrefsDatabases
9300511ChemSpider