Chem
J-GLOBAL ID：200907017328542897   Nikkaji number：J1.496.624B

Ac-O-Sulfo-L-Tyr-L-Asp-L-Phe-L-Leu-L-Pro-L-Glu-N6-[[(2S,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-(β-D-galactopyranosyloxy)hexylidene]aminooxyacetyl]-L-Lys-L-Glu-L-Cys-NH2

Ac-O-スルホ-L-Tyr-L-Asp-L-Phe-L-Leu-L-Pro-L-Glu-N6-[[(2S,3R,4R,5R)-2,3,5,6-テトラヒドロキシ-4-(β-D-ガラクトピラノシルオキシ)ヘキシリデン]アミノオキシアセチル]-L-Lys-L-Glu-L-Cys-NH2
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： C68H100N12O32S2
Molecular formula furigana： C68-H100-N12-O32-S2
Molecular weight： 1661.720
InChI： InChI=1S/C68H100N12O32S2/c1-33(2)24-44(78-64(102)42(25-35-10-5-4-6-11-35)76-65(103)43(27-53(91)92)77-63(101)41(72-34(3)83)26-36-14-16-37(17-15-36)112-114(106,107)108)67(105)80-23-9-13-46(80)66(104)75-40(19-21-52(89)90)61(99)73-38(60(98)74-39(18-20-51(87)88)62(100)79-45(32-113)59(69)97)12-7-8-22-70-50(86)31-109-71-28-47(84)54(93)58(48(85)29-81)111-68-57(96)56(95)55(94)49(30-82)110-68/h4-6,10-11,14-17,28,33,38-49,54-58,68,81-82,84-85,93-96,113H,7-9,12-13,18-27,29-32H2,1-3H3,(H2,69,97)(H,70,86)(H,72,83)(H,73,99)(H,74,98)(H,75,104)(H,76,103)(H,77,101)(H,78,102)(H,79,100)(H,87,88)(H,89,90)(H,91,92)(H,106,107,108)/t38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48+,49+,54+,55-,56-,57+,58+,68-/m0/s1
InChI key： KUPYHQQHEFMONT-KXTOKFMGSA-N
SMILES： CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccc(OS(=O)(=O)O)cc1)NC(=O)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCNC(=O)CON=C[C@H](O)[C@@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CS)C(=O)N
Systematic name  (3)：
  • Ac-O-スルホ-L-Tyr-L-Asp-L-Phe-L-Leu-L-Pro-L-Glu-N6-[[(2S,3R,4R,5R)-2,3,5,6-テトラヒドロキシ-4-(β-D-ガラクトピラノシルオキシ)ヘキシリデン]アミノオキシアセチル]-L-Lys-L-Glu-L-Cys-NH2
  • (4S)-4-{[(1R)-1-カルバモイル-2-スルファニルエチル]カルバモイル}-4-[(2S)-2-[(2S)-4-カルボキシ-2-{[(2S)-1-[(2S)-2-[(2S)-2-[(2S)-3-カルボキシ-2-[(2S)-2-アセトアミド-3-[4-(スルホオキシ)フェニル]プロパンアミド]プロパンアミド]-3-フェニルプロパンアミド]-4-メチルペンタノイル]ピロリジン-2-イル]ホルムアミド}ブタンアミド]-6-[2-({[(2S,3R,4R,5R)-2,3,5,6-テトラヒドロキシ-4-{[(2S,3R,4S,5R,6R)-3,4,5-トリヒドロキシ-6-(ヒドロキシメチル)オキサン-2-イル]オキシ}ヘキシリデン]アミノ}オキシ)アセトアミド]ヘキサンアミド]ブタン酸
  • (4S)-4-{[(1R)-1-carbamoyl-2-sulfanylethyl]carbamoyl}-4-[(2S)-2-[(2S)-4-carboxy-2-{[(2S)-1-[(2S)-2-[(2S)-2-[(2S)-3-carboxy-2-[(2S)-2-acetamido-3-[4-(sulfooxy)phenyl]propanamido]propanamido]-3-phenylpropanamido]-4-methylpentanoyl]pyrrolidin-2-yl]formamido}butanamido]-6-[2-({[(2S,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexylidene]amino}oxy)acetamido]hexanamido]butanoic acid
Other name (1)：
  • Ac-O-Sulfo-L-Tyr-L-Asp-L-Phe-L-Leu-L-Pro-L-Glu-N6-[[(2S,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-(β-D-galactopyranosyloxy)hexylidene]aminooxyacetyl]-L-Lys-L-Glu-L-Cys-NH2
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