(Q105185947)

English

(5S)-5,5aalpha,7a,8,14a,15-Hexahydro-8alpha,12-dihydroxy-5alpha-(3-hydroxy-2,4,6-trimethyl-1,5-dioxo-6-octenyloxy)-7abeta,14abeta-bis(methylthio)-7H,14H-oxepino[3'',4'':4',5']pyrrolo[1',2':4,5]pyrazino[1,2-a]indole-7,14-dione

group of stereoisomers with the chemical formula C₃₁H₃₆N₂O₉S₂

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Statements

instance of

group of stereoisomers

0 references

subclass of

biogenic 2,5-diketopiperazine

1 reference

inferred from

biogenic 2,5-diketopiperazine

mass

644.186222732 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₃₁H₃₆N₂O₉S₂

0 references

canonical SMILES

O=C(OC1C=COC=C2CC3(SC)C(=O)N4C=5C(O)=CC=CC5C(O)C4(SC)C(=O)N3C21)C(C)C(O)C(C(=O)C(=CC)C)C

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isomeric SMILES

C/C=C(\C)C(=O)C(C)C(O)C(C)C(=O)O[C@H]1C=COC=C2C[C@@]3(SC)C(=O)N4c5c(O)cccc5[C@@H](O)[C@@]4(SC)C(=O)N3[C@@H]21

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found in taxon

Menisporopsis theobromae

1 reference

stated in

Bioactive compounds from the seed fungus Menisporopsis theobromae BCC 3975.

Identifiers

InChI

InChI=1S/C31H36N2O9S2/c1-7-15(2)24(35)16(3)25(36)17(4)27(38)42-21-11-12-41-14-18-13-30(43-5)28(39)33-23-19(9-8-10-20(23)34)26(37)31(33,44-6)29(40)32(30)22(18)21/h7-12,14,16-17,21-22,25-26,34,36-37H,13H2,1-6H3/b15-7+/t16?,17?,21-,22-,25?,26+,30+,31+/m0/s1

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InChIKey

NUNCDQJROUUESZ-UBQWZBIISA-N

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1 reference

17 September 2022

inferred from InChIKey

ChEBI ID

208700

mapping relation type

exact match

1 reference

matched by identifier from

International Chemical Identifier

InChI

InChI=1S/C31H36N2O9S2/c1-7-15(2)24(35)16(3)25(36)17(4)27(38)42-21-11-12-41-14-18-13-30(43-5)28(39)33-23-19(9-8-10-20(23)34)26(37)31(33,44-6)29(40)32(30)22(18)21/h7-12,14,16-17,21-22,25-26,34,36-37H,13H2,1-6H3/b15-7+/t16?,17?,21-,22-,25?,26+,30+,31+/m0/s1

1 reference

Natural Product Atlas ID

NPA009438

2 references

based on heuristic

inferred from InChIKey

matched by identifier from

InChIKey

NUNCDQJROUUESZ-UBQWZBIISA-N

(Q105185947)

(5S)-5,5aalpha,7a,8,14a,15-Hexahydro-8alpha,12-dihydroxy-5alpha-(3-hydroxy-2,4,6-trimethyl-1,5-dioxo-6-octenyloxy)-7abeta,14abeta-bis(methylthio)-7H,14H-oxepino[3'',4'':4',5']pyrrolo[1',2':4,5]pyrazino[1,2-a]indole-7,14-dione

Statements

Identifiers

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