Chem
J-GLOBAL ID：200907016122521692   Nikkaji number：J358.677D

Iturin A1

イツリンA1
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： C47H72N12O14
Molecular formula furigana： C47-H72-N12-O14
Molecular weight： 1029.163
InChI： InChI=1S/C47H72N12O14/c1-2-3-4-5-6-7-8-9-11-27-21-40(66)53-31(22-37(49)63)42(68)55-30(20-26-13-15-28(61)16-14-26)41(67)56-32(23-38(50)64)43(69)54-29(17-18-36(48)62)47(73)59-19-10-12-35(59)46(72)57-33(24-39(51)65)44(70)58-34(25-60)45(71)52-27/h13-16,27,29-35,60-61H,2-12,17-25H2,1H3,(H2,48,62)(H2,49,63)(H2,50,64)(H2,51,65)(H,52,71)(H,53,66)(H,54,69)(H,55,68)(H,56,67)(H,57,72)(H,58,70)/t27?,29?,30-,31?,32?,33?,34+,35+/m1/s1
InChI key： RZXCVVLZBDSKDK-WRDIORGHSA-N
SMILES： CCCCCCCCCCC1CC(=O)NC(CC(=O)N)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)NC(CC(=O)N)C(=O)NC(CCC(=O)N)C(=O)N2CCC[C@H]2C(=O)NC(CC(=O)N)C(=O)N[C@@H](CO)C(=O)N1
Systematic name  (3)：
  • シクロ[D-Tyr-D-Asp(NH2)-L-Glu(NH2)-L-Pro-D-Asp(NH2)-L-Ser-3-デシル-βAla-L-Asp(NH2)-]
  • 3-[(3R,6S,13S,16R,19R,22S,27aS)-3,13,19-トリス(カルバモイルメチル)-9-デシル-6-(ヒドロキシメチル)-16-[(4-ヒドロキシフェニル)メチル]-1,4,7,11,14,17,20,23-オクタオキソ-ヘキサコサヒドロ-1H-ピロロ[2,1-i]1,4,7,10,13,16,19,22-オクタアザシクロペンタコサン-22-イル]プロパンアミド
  • 3-[(3R,6S,13S,16R,19R,22S,27aS)-3,13,19-tris(carbamoylmethyl)-9-decyl-6-(hydroxymethyl)-16-[(4-hydroxyphenyl)methyl]-1,4,7,11,14,17,20,23-octaoxo-hexacosahydro-1H-pyrrolo[2,1-i]1,4,7,10,13,16,19,22-octaazacyclopentacosan-22-yl]propanamide
Other name (5)：
  • Iturin A1
  • イツリンA1
  • Cyclo[D-Tyr-D-Asp(NH2)-L-Glu(NH2)-L-Pro-D-Asp(NH2)-L-Ser-3-decyl-βAla-L-Asp(NH2)-]
  • イツリンA1
  • Iturin A1
CAS registry number： 83776-99-2
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