Chem
J-GLOBAL ID：200907078804014666   Nikkaji number：J960.500B

Phallasacin

ファラサシン
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： C37H50N8O14S
Molecular formula furigana： C37-H50-N8-O14-S
Molecular weight： 862.910
InChI： InChI=1S/C37H50N8O14S/c1-15(2)25-32(54)44-26(27(49)36(57)58)33(55)41-23-12-60-34-19(18-6-4-5-7-20(18)42-34)9-21(29(51)40-22(30(52)43-25)10-37(59,13-46)14-47)39-28(50)16(3)38-31(53)24-8-17(48)11-45(24)35(23)56/h4-7,15-17,21-27,42,46-49,59H,8-14H2,1-3H3,(H,38,53)(H,39,50)(H,40,51)(H,41,55)(H,43,52)(H,44,54)(H,57,58)/t16-,17-,21-,22-,23-,24-,25-,26+,27-/m0/s1
InChI key： CUMAQJMTVOVGKD-AOIDYBCRSA-N
SMILES： CC(C)[C@@H]1NC(=O)[C@H](CC(O)(CO)CO)NC(=O)[C@@H]2Cc3c(SC[C@H](NC(=O)[C@H](NC1=O)[C@H](O)C(=O)O)C(=O)N1C[C@@H](O)C[C@H]1C(=O)N[C@@H](C)C(=O)N2)[nH]c1ccccc31
Systematic name  (3)：
  • シクロ[L-Ala-L-Trp2(1)-4,5-ジヒドロキシ-4-(ヒドロキシメチル)-L-Nva-L-Val-[(3S)-3-ヒドロキシ-D-Asp-]-L-Cys(1)-L-c4Hyp-]
  • (2S)-2-[(1S,14R,18S,20S,23S,28S,31S,34R)-28-[2,3-ジヒドロキシ-2-(ヒドロキシメチル)プロピル]-18-ヒドロキシ-23-メチル-15,21,24,26,29,32,35-ヘプタオキソ-31-(プロパン-2-イル)-12-チア-10,16,22,25,27,30,33,36-オクタアザペンタシクロ[12.11.11.03,11.04,9.016,20]ヘキサトリアコンタ-3(11),4,6,8-テトラエン-34-イル]-2-ヒドロキシ酢酸
  • (2S)-2-[(1S,14R,18S,20S,23S,28S,31S,34R)-28-[2,3-dihydroxy-2-(hydroxymethyl)propyl]-18-hydroxy-23-methyl-15,21,24,26,29,32,35-heptaoxo-31-(propan-2-yl)-12-thia-10,16,22,25,27,30,33,36-octaazapentacyclo[12.11.11.03,11.04,9.016,20]hexatriaconta-3(11),4,6,8-tetraen-34-yl]-2-hydroxyacetic acid
Other name (3)：
  • Cyclo[L-Ala-L-Trp2(1)-4,5-dihydroxy-4-(hydroxymethyl)-L-Nva-L-Val-[(3S)-3-hydroxy-D-Asp-]-L-Cys(1)-L-c4Hyp-]
  • ファラサシン
  • Phallasacin
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