(Q113959178)

English

(1R,3R,4R,7R,8S,12S,16S)-4-chloro-3,7-dihydroxy-16-(2-hydroxy-3,4-dimethoxyphenyl)-13-methyl-9-oxa-15-thia-10,13-diazatetracyclo[10.2.2.0¹,¹⁰.0³,⁸]hexadec-5-ene-11,14-dione

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instance of

type of chemical entity

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subclass of

chemical compound

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mass

498.086364376 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₂₁H₂₃ClN₂O₈S

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canonical SMILES

O=C1N2OC3C(O)C=CC(Cl)C3(O)CC42SC(C5=CC=C(OC)C(OC)=C5O)C1N(C4=O)C

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isomeric SMILES

COc1ccc([C@@H]2S[C@@]34C[C@@]5(O)[C@@H](ON3C(=O)[C@@H]2N(C)C4=O)[C@H](O)C=C[C@H]5Cl)c(O)c1OC

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found in taxon

Penicillium citrinum

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stated in

Fungal epithiodiketopiperazines carrying α,β-polysulfide bridges from Penecillium steckii YE, and their chemical interconversion

Penicillium steckii

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stated in

Fungal epithiodiketopiperazines carrying α,β-polysulfide bridges from Penecillium steckii YE, and their chemical interconversion

Identifiers

InChI

InChI=1S/C21H23ClN2O8S/c1-23-13-16(9-4-6-11(30-2)15(31-3)14(9)26)33-21(19(23)28)8-20(29)12(22)7-5-10(25)17(20)32-24(21)18(13)27/h4-7,10,12-13,16-17,25-26,29H,8H2,1-3H3/t10-,12-,13-,16+,17+,20+,21-/m1/s1

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InChIKey

CQGNTMRYMAYGNS-FEHKQZEWSA-N

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PubChem CID

169492363

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matched by identifier from

InChIKey

CQGNTMRYMAYGNS-FEHKQZEWSA-N

ChEBI ID

221776

mapping relation type

exact match

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matched by identifier from

International Chemical Identifier

InChI

InChI=1S/C21H23ClN2O8S/c1-23-13-16(9-4-6-11(30-2)15(31-3)14(9)26)33-21(19(23)28)8-20(29)12(22)7-5-10(25)17(20)32-24(21)18(13)27/h4-7,10,12-13,16-17,25-26,29H,8H2,1-3H3/t10-,12-,13-,16+,17+,20+,21-/m1/s1

Natural Product Atlas ID

NPA033199

2 references

based on heuristic

inferred from InChIKey

matched by identifier from

InChIKey

CQGNTMRYMAYGNS-FEHKQZEWSA-N

(Q113959178)

(1R,3R,4R,7R,8S,12S,16S)-4-chloro-3,7-dihydroxy-16-(2-hydroxy-3,4-dimethoxyphenyl)-13-methyl-9-oxa-15-thia-10,13-diazatetracyclo[10.2.2.0¹,¹⁰.0³,⁸]hexadec-5-ene-11,14-dione

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