(Q104169950)

English

2-[[3-Benzyl-9-[2-(4-hydroxyphenyl)ethyl]-6,7-dimethyl-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-(4-hydroxyphenyl)propanoic acid

group of stereoisomers with the chemical formula C₄₄H₅₇N₇O₁₀

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Statements

instance of

group of stereoisomers

0 references

subclass of

biogenic cyclopeptide

1 reference

inferred from

biogenic cyclopeptide

mass

843.4166910240001 dalton

1 reference

based on heuristic

inferred from InChI

chemical formula

C₄₄H₅₇N₇O₁₀

0 references

canonical SMILES

CC(C)C1NC(=O)C(NC(=O)NC(Cc2ccc(O)cc2)C(=O)O)CCCCNC(=O)C(Cc2ccccc2)NC(=O)C(C)N(C)C(=O)C(CCc2ccc(O)cc2)NC1=O

0 references

Identifiers

InChI

InChI=1S/C44H57N7O10/c1-26(2)37-41(57)46-34(22-17-28-13-18-31(52)19-14-28)42(58)51(4)27(3)38(54)47-35(24-29-10-6-5-7-11-29)39(55)45-23-9-8-12-33(40(56)50-37)48-44(61)49-36(43(59)60)25-30-15-20-32(53)21-16-30/h5-7,10-11,13-16,18-21,26-27,33-37,52-53H,8-9,12,17,22-25H2,1-4H3,(H,45,55)(H,46,57)(H,47,54)(H,50,56)(H,59,60)(H2,48,49,61)

0 references

InChIKey

JWVKNHDSRADFFA-UHFFFAOYSA-N

0 references

2 references

26 December 2021

matched by identifier from

InChIKey

JWVKNHDSRADFFA-UHFFFAOYSA-N

1 reference

MassBank accession ID

MSBNK-Eawag-EQ435601

1 reference

InChIKey

JWVKNHDSRADFFA-UHFFFAOYSA-N

stated in

MassBank/MassBank-data: release version 2022.06 to wikidata

4 September 2022

1 reference

JWVKNHDSRADFFA-UHFFFAOYSA-N

stated in

MassBank/MassBank-data: release version 2022.06 to wikidata

4 September 2022

1 reference

JWVKNHDSRADFFA-UHFFFAOYSA-N

stated in

MassBank/MassBank-data: release version 2022.06 to wikidata

4 September 2022

1 reference

JWVKNHDSRADFFA-UHFFFAOYSA-N

stated in

MassBank/MassBank-data: release version 2022.06 to wikidata

4 September 2022

1 reference

JWVKNHDSRADFFA-UHFFFAOYSA-N

stated in

MassBank/MassBank-data: release version 2022.06 to wikidata

4 September 2022

1 reference

JWVKNHDSRADFFA-UHFFFAOYSA-N

stated in

MassBank/MassBank-data: release version 2022.06 to wikidata

4 September 2022

1 reference

JWVKNHDSRADFFA-UHFFFAOYSA-N

stated in

MassBank/MassBank-data: release version 2022.06 to wikidata

4 September 2022

1 reference

JWVKNHDSRADFFA-UHFFFAOYSA-N

stated in

MassBank/MassBank-data: release version 2022.06 to wikidata

4 September 2022

1 reference

JWVKNHDSRADFFA-UHFFFAOYSA-N

stated in

MassBank/MassBank-data: release version 2022.06 to wikidata

4 September 2022

1 reference

JWVKNHDSRADFFA-UHFFFAOYSA-N

stated in

MassBank/MassBank-data: release version 2022.06 to wikidata

4 September 2022

1 reference

JWVKNHDSRADFFA-UHFFFAOYSA-N

stated in

MassBank/MassBank-data: release version 2022.06 to wikidata

4 September 2022

1 reference

JWVKNHDSRADFFA-UHFFFAOYSA-N

stated in

MassBank/MassBank-data: release version 2022.06 to wikidata

4 September 2022

1 reference

JWVKNHDSRADFFA-UHFFFAOYSA-N

stated in

MassBank/MassBank-data: release version 2022.06 to wikidata

4 September 2022

1 reference

JWVKNHDSRADFFA-UHFFFAOYSA-N

stated in

MassBank/MassBank-data: release version 2022.06 to wikidata

4 September 2022

1 reference

JWVKNHDSRADFFA-UHFFFAOYSA-N

stated in

MassBank/MassBank-data: release version 2022.06 to wikidata

retrieved

4 September 2022

based on heuristic

InChIKey match

(Q104169950)

2-[[3-Benzyl-9-[2-(4-hydroxyphenyl)ethyl]-6,7-dimethyl-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-(4-hydroxyphenyl)propanoic acid

Statements

Identifiers

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