(Q105131253)

English

(3R)-2,3beta-[[(4S)-5beta-Acetoxy-4,5-dihydrooxepin-4alpha,3-diyl]methylene]-3,10aalpha-bis(methylthio)-6beta-hydroxy-1,2,3,4,5abeta,6,10,10a-octahydropyrazino[1,2-a]indole-1,4-dione

chemical compound

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instance of

type of chemical entity

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subclass of

biogenic 2,5-diketopiperazine

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mass

476.107578488 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₂₂H₂₄N₂O₆S₂

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canonical SMILES

O=C(OC1C=COC=C2CC3(SC)C(=O)N4C5C(=CC=CC5O)CC4(SC)C(=O)N3C21)C

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isomeric SMILES

CS[C@@]12CC3=CC=C[C@H](O)[C@H]3N1C(=O)[C@]1(SC)CC3=COC=C[C@H](OC(C)=O)[C@H]3N1C2=O

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found in taxon

Aspergillus terreus

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stated in

Highly Conjugated Ergostane-Type Steroids and Aranotin-Type Diketopiperazines from the Fungus Aspergillus terreus BCC 4651

Identifiers

InChI

InChI=1S/C22H24N2O6S2/c1-12(25)30-16-7-8-29-11-14-10-22(32-3)19(27)23-17-13(5-4-6-15(17)26)9-21(23,31-2)20(28)24(22)18(14)16/h4-8,11,15-18,26H,9-10H2,1-3H3/t15-,16-,17-,18-,21+,22+/m0/s1

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InChIKey

JMCDMHGWWJHEDF-NEEVBFIGSA-N

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2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

JMCDMHGWWJHEDF-NEEVBFIGSA-N

1 reference

(Q105131253)

(3R)-2,3beta-[[(4S)-5beta-Acetoxy-4,5-dihydrooxepin-4alpha,3-diyl]methylene]-3,10aalpha-bis(methylthio)-6beta-hydroxy-1,2,3,4,5abeta,6,10,10a-octahydropyrazino[1,2-a]indole-1,4-dione

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