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Substance Name: Herbicolin B
RN: 74188-24-2
InChIKey: YFNLBROYERMWJP-FWBDCHAOSA-N

Note

  • Lipodepsinonapeptide; DH-Abu is 2,3-dehydro-alpha-aminobutyric acid; the C-terminal Arg residue forms a lactone ring with the hydroxy group of Thr, while the N-terminus is acylated by an 3-hydroxytetradecanoic acid residue.

Molecular Weight

  • 1138.37
 
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Names and Synonyms

Name of Substance

  • Herbicolin B

Synonym

  • DH-Abu-thr-thr-leu-gly-gln-gly-Me-athr-arg

Systematic Name

  • Herbicolin A, 1-(2,3-didehydro-N-(3-hydroxy-1-oxotetradecyl)-2-aminobutanoic acid)-

Registry Numbers

CAS Registry Number

  • 74188-24-2

System Generated Number

  • 0074188242

Structure Descriptors

InChI

1S/C52H91N13O15/c1-9-11-12-13-14-15-16-17-18-20-33(68)26-39(70)59-34(10-2)47(75)64-43-32(7)80-51(79)36(21-19-24-56-52(54)55)61-50(78)44(31(6)67)65(8)41(72)28-58-45(73)35(22-23-38(53)69)60-40(71)27-57-46(74)37(25-29(3)4)62-48(76)42(30(5)66)63-49(43)77/h10,29-33,35-37,42-44,66-68H,9,11-28H2,1-8H3,(H2,53,69)(H,57,74)(H,58,73)(H,59,70)(H,60,71)(H,61,78)(H,62,76)(H,63,77)(H,64,75)(H4,54,55,56)/b34-10-

InChIKey

YFNLBROYERMWJP-FWBDCHAOSA-N

Smiles

O[C@@H]([C@@H]1C(=O)N[C@@H](C(O[C@@H](C)[C@@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)NCC(=O)N[C@@H](CCC(=O)N)C(=O)NCC(=O)N1C)CC(C)C)[C@@H](O)C)NC(\C(=C\C)NC(=O)C[C@@H](O)CCCCCCCCCCC)=O)=O)CCCNC(=N)N)C