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Substance Name: Cyclotheonamide A
RN: 129033-04-1
UNII: 2Y1TEH8EW7
InChIKey: CDWXSPKJKIUEQF-BIXWYCRZSA-N

Note

  • A cyclic peptide isolated from the marine sponge Theonella.

Molecular Formula

  • C36-H45-N9-O8

Molecular Weight

  • 731.8065
 
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Names and Synonyms

Name of Substance

  • Cyclotheonamide A

Synonyms

  • 3-((4-Amino-5-(4-hydroxyphenyl)-1-oxo-2-pentenyl)amino)-N-formyl-L-alanyl-D-prolyl-6-((aminoiminomethyl)amino)-2-oxo-3-aminohexanoyl-L-phenylalanine cyclic (4-1)-peptide
  • UNII-2Y1TEH8EW7

Systematic Name

  • L-Phenylalanine, 3-((4-amino-5-(4-hydroxyphenyl)-1-oxo-2-pentenyl)amino)-N-formyl-L-alanyl-D-prolyl-6-((aminoiminomethyl)amino)-2-oxo-3-aminohexanoyl-, cyclic (4-1)-peptide

Registry Numbers

CAS Registry Number

  • 129033-04-1

FDA UNII

  • 2Y1TEH8EW7

System Generated Number

  • 0129033041

Structure Descriptors

InChI

1S/C36H45N9O8/c37-36(38)39-16-4-8-26-31(49)34(52)44-27(19-22-6-2-1-3-7-22)32(50)42-24(18-23-10-13-25(47)14-11-23)12-15-30(48)40-20-28(41-21-46)35(53)45-17-5-9-29(45)33(51)43-26/h1-3,6-7,10-15,21,24,26-29,47H,4-5,8-9,16-20H2,(H,40,48)(H,41,46)(H,42,50)(H,43,51)(H,44,52)(H4,37,38,39)/b15-12+/t24-,26+,27-,28+,29+/m1/s1

InChIKey

CDWXSPKJKIUEQF-BIXWYCRZSA-N

Smiles

c1ccc(cc1)C[C@@H]2C(=O)N[C@H](/C=C/C(=O)NC[C@@H](C(=O)N3CCC[C@H]3C(=O)N[C@H](C(=O)C(=O)N2)CCCNC(=N)N)NC=O)Cc4ccc(cc4)O