CHEBI:198177 - Leptosin K2

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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 K2
ChEBI ID CHEBI:198177
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C34H36N6O6S6
Net Charge 0
Average Mass 817.060
Monoisotopic Mass 816.10206
InChI InChI=1S/C34H36N6O6S6/c1-15(2)31-27(45)39-23-29(17-11-7-9-13-19(17)35-23,21(41)33(39,48-47-31)25(43)37(31)5)30-18-12-8-10-14-20(18)36-24(30)40-28(46)32(16(3)4)38(6)26(44)34(40,22(30)42)50-52-51-49-32/h7-16,21-24,35-36,41-42H,1-6H3/t21-,22-,23-,24+,29-,30?,31-,32?,33+,34-/m0/s1
InChIKey BVEBIRVGKKWMTQ-XIBRWGQVSA-N
SMILES S1SS[C@@]23N([C@H]4NC=5C=CC=CC5C4([C@@H]2O)[C@]67C8=C(C=CC=C8)N[C@H]6N9C(=O)[C@]%10(C(C)C)SS[C@]9([C@H]7O)C(=O)N%10C)C(C(S1)(N(C)C3=O)C(C)C)=O
Metabolite of Species Details
Leptosphaeriaspecies (NCBI:txid1755431) See: DOI
ChEBI Ontology
Outgoing Leptosin K2 (CHEBI:198177) is a pyrroloindole (CHEBI:48133)
IUPAC Name
(1S,2S,11R)-2-hydroxy-3-[(1R,2S,3R,11S,14S)-2-hydroxy-18-methyl-13,17-dioxo-14-propan-2-yl-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-trien-3-yl]-20-methyl-14-propan-2-yl-15,16,17,18-tetrathia-10,12,20-triazapentacyclo[12.4.2.01,12.03,11.04,9]icosa-4,6,8-triene-13,19-dione