Chem
J-GLOBAL ID：200907072460738980   Nikkaji number：J21.174E

Beauvericin

ボーベリシン
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： C45H57N3O9
Molecular formula furigana： C45-H57-N3-O9
Molecular weight： 783.963
InChI： InChI=1S/C45H57N3O9/c1-28(2)37-40(49)46(7)35(26-32-21-15-11-16-22-32)44(53)56-39(30(5)6)42(51)48(9)36(27-33-23-17-12-18-24-33)45(54)57-38(29(3)4)41(50)47(8)34(43(52)55-37)25-31-19-13-10-14-20-31/h10-24,28-30,34-39H,25-27H2,1-9H3/t34-,35-,36-,37+,38+,39+/m0/s1
InChI key： GYSCAQFHASJXRS-FFCOJMSVSA-N
SMILES： CC(C)[C@H]1OC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](OC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](OC(=O)[C@H](Cc2ccccc2)N(C)C1=O)C(C)C)C(C)C
Systematic name  (3)：
  • N-メチルシクロ(L-Phe-D-Hmb-N-メチル-L-Phe-D-Hmb-N-メチル-L-Phe-D-Hmb-)
  • (3S,6R,9S,12R,15S,18R)-3,9,15-トリベンジル-4,10,16-トリメチル-6,12,18-トリス(プロパン-2-イル)-1,7,13-トリオキサ-4,10,16-トリアザシクロオクタデカン-2,5,8,11,14,17-ヘキサオン
  • (3S,6R,9S,12R,15S,18R)-3,9,15-tribenzyl-4,10,16-trimethyl-6,12,18-tris(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone
Other name (5)：
  • ボーベリシン
  • ベアウベリシン
  • Beauvericin
  • N-Methylcyclo(L-Phe-D-Hmb-N-methyl-L-Phe-D-Hmb-N-methyl-L-Phe-D-Hmb-)
  • ビューベリシン
CAS registry number： 26048-05-5
KEGG COMPOUND： C11590
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