Chem
J-GLOBAL ID：200907015310278812   Nikkaji number：J755.953D

O-Acetyl[Val1,Asp9]gramicidin A

O-アセチル[Val1,Asp9]グラミシジンA
Substance type：
Substance type
Substance type classified into 3 categories.
Decided structure: Substances with a clear structure
Undicided Structure: Substances with unknown or undetermined structure
Mixtures: Mixtures, racemic compounds, or compounds with relative structural arrangements
Decided structure
Molecular formula： C94H137N19O20
Molecular formula furigana： C94-H137-N19-O20
Molecular weight： 1853.243
InChI： InChI=1S/C94H137N19O20/c1-47(2)34-67(103-81(119)55(17)101-75(116)45-99-91(129)77(51(9)10)100-46-114)84(122)102-56(18)82(120)111-79(53(13)14)93(131)113-80(54(15)16)94(132)112-78(52(11)12)92(130)110-74(41-76(117)118)90(128)106-70(37-50(7)8)87(125)109-73(40-60-44-98-66-31-25-22-28-63(60)66)89(127)105-69(36-49(5)6)86(124)108-72(39-59-43-97-65-30-24-21-27-62(59)65)88(126)104-68(35-48(3)4)85(123)107-71(83(121)95-32-33-133-57(19)115)38-58-42-96-64-29-23-20-26-61(58)64/h20-31,42-44,46-56,67-74,77-80,96-98H,32-41,45H2,1-19H3,(H,95,121)(H,99,129)(H,100,114)(H,101,116)(H,102,122)(H,103,119)(H,104,126)(H,105,127)(H,106,128)(H,107,123)(H,108,124)(H,109,125)(H,110,130)(H,111,120)(H,112,132)(H,113,131)(H,117,118)/t55-,56-,67+,68+,69+,70+,71-,72-,73-,74-,77-,78+,79+,80-/m0/s1
InChI key： MSBIHHCBLWRSGQ-GLNQYDNBSA-N
SMILES： CC(C)C[C@@H](NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H](NC=O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@H](C(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCOC(=O)C
Systematic name  (3)：
  • CHO-L-Val-Gly-L-Ala-D-Leu-L-Ala-D-Val-L-Val-D-Val-L-Asp-D-Leu-L-Trp-D-Leu-L-Trp-D-Leu-L-Trp-(2-アセトキシエチル)NH2
  • (3S)-3-{[(1R)-1-{[(1S)-1-{[(1R)-1-{[(1S)-1-{[(1R)-1-{[(1S)-1-{[2-(アセチルオキシ)エチル]カルバモイル}-2-(1H-インドール-3-イル)エチル]カルバモイル}-3-メチルブチル]カルバモイル}-2-(1H-インドール-3-イル)エチル]カルバモイル}-3-メチルブチル]カルバモイル}-2-(1H-インドール-3-イル)エチル]カルバモイル}-3-メチルブチル]カルバモイル}-3-[(2R)-2-[(2S)-2-[(2R)-2-[(2S)-2-[(2R)-2-[(2S)-2-{2-[(2S)-2-ホルムアミド-3-メチルブタンアミド]アセトアミド}プロパンアミド]-4-メチルペンタンアミド]プロパンアミド]-3-メチルブタンアミド]-3-メチルブタンアミド]-3-メチルブタンアミド]プロパン酸
  • (3S)-3-{[(1R)-1-{[(1S)-1-{[(1R)-1-{[(1S)-1-{[(1R)-1-{[(1S)-1-{[2-(acetyloxy)ethyl]carbamoyl}-2-(1H-indol-3-yl)ethyl]carbamoyl}-3-methylbutyl]carbamoyl}-2-(1H-indol-3-yl)ethyl]carbamoyl}-3-methylbutyl]carbamoyl}-2-(1H-indol-3-yl)ethyl]carbamoyl}-3-methylbutyl]carbamoyl}-3-[(2R)-2-[(2S)-2-[(2R)-2-[(2S)-2-[(2R)-2-[(2S)-2-{2-[(2S)-2-formamido-3-methylbutanamido]acetamido}propanamido]-4-methylpentanamido]propanamido]-3-methylbutanamido]-3-methylbutanamido]-3-methylbutanamido]propanoic acid
Other name (3)：
  • O-アセチル[Val1,Asp9]グラミシジンA
  • O-Acetyl[Val1,Asp9]gramicidin A
  • CHO-L-Val-Gly-L-Ala-D-Leu-L-Ala-D-Val-L-Val-D-Val-L-Asp-D-Leu-L-Trp-D-Leu-L-Trp-D-Leu-L-Trp-(2-Acetoxyethyl)NH2
Thsaurus map：
Thesaurus Map

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