(Q105285138)

English

[(1R,4S,5S,10R,11R,14S,15S)-5,10-dihydroxy-1,11-bis(methylsulfanyl)-2,12-dioxo-18-oxa-3,13-diazapentacyclo[11.8.0.03,11.04,9.014,20]henicosa-6,8,16,19-tetraen-15-yl] (E)-3-hydroxy-2,4,6-trimethyl-5-oxooct-6-enoate

group of stereoisomers with the chemical formula C₃₁H₃₈N₂O₉S₂

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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

646.201872796 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₃₁H₃₈N₂O₉S₂

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canonical SMILES

O=C(OC1C=COC=C2CC3(SC)C(=O)N4C5C(=CC=CC5O)C(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)N4[C@H]5C(=CC=C[C@@H]5O)[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/C31H38N2O9S2/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/h7-12,14,16-17,20-23,25-26,34,36-37H,13H2,1-6H3/b15-7+/t16?,17?,20-,21-,22-,23-,25?,26+,30+,31+/m0/s1

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InChIKey

VFDHVMKCCDEIQX-KBGDTOIJSA-N

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2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

VFDHVMKCCDEIQX-KBGDTOIJSA-N

ChEBI ID

203189

mapping relation type

exact match

1 reference

matched by identifier from

International Chemical Identifier

InChI

InChI=1S/C31H38N2O9S2/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/h7-12,14,16-17,20-23,25-26,34,36-37H,13H2,1-6H3/b15-7+/t16?,17?,20-,21-,22-,23-,25?,26+,30+,31+/m0/s1

1 reference

Natural Product Atlas ID

NPA006107

2 references

based on heuristic

inferred from InChIKey

matched by identifier from

InChIKey

VFDHVMKCCDEIQX-KBGDTOIJSA-N

(Q105285138)

[(1R,4S,5S,10R,11R,14S,15S)-5,10-dihydroxy-1,11-bis(methylsulfanyl)-2,12-dioxo-18-oxa-3,13-diazapentacyclo[11.8.0.03,11.04,9.014,20]henicosa-6,8,16,19-tetraen-15-yl] (E)-3-hydroxy-2,4,6-trimethyl-5-oxooct-6-enoate

Statements

Identifiers

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