CHEBI:198029 - Leptosin M1

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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 Leptosin M1
ChEBI ID CHEBI:198029
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C33H36N6O8S2
Net Charge 0
Average Mass 708.810
Monoisotopic Mass 708.20360
InChI InChI=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
InChIKey ZVARQDQPESZGQS-DOVISVJISA-N
SMILES S1S[C@@]23N([C@H]4NC=5C=CC=CC5C4([C@@H]2O)[C@]67C8=C(C=CC=C8)N[C@H]6N9C(=O)[C@H](CO)N(C([C@]9([C@H]7O)OC)=O)C)C([C@]1(N(C)C3=O)C(C)C)=O
Metabolite of Species Details
Leptosphaeriaspecies (NCBI:txid1755431) See: DOI
ChEBI Ontology
Outgoing 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 Xref Database
9300511 ChemSpider
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