Chem
J-GLOBAL ID：200907074979597707   Nikkaji number：J1.496.625K

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-S-[2-oxo-2-[2-[2-[2-[5-[(3aβ,6aβ)-2-oxohexahydro-1H-thieno[3,4-d]imidazole-4α-yl]pentanoylamino]ethoxy]ethoxy]ethylamino]ethyl]-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-S-[2-オキソ-2-[2-[2-[2-[5-[(3aβ,6aβ)-2-オキソヘキサヒドロ-1H-チエノ[3,4-d]イミダゾール-4α-イル]ペンタノイルアミノ]エトキシ]エトキシ]エチルアミノ]エチル]-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： C86H130N16O37S3
Molecular formula furigana： C86-H130-N16-O37-S3
Molecular weight： 2076.239
InChI： InChI=1S/C86H130N16O37S3/c1-45(2)34-56(98-81(126)54(35-47-12-5-4-6-13-47)96-82(127)55(37-69(115)116)97-80(125)53(92-46(3)105)36-48-18-20-49(21-19-48)139-142(131,132)133)84(129)102-29-11-15-59(102)83(128)95-52(23-25-68(113)114)78(123)93-50(14-9-10-26-88-65(109)41-136-91-38-60(106)71(117)75(61(107)39-103)138-85-74(120)73(119)72(118)62(40-104)137-85)77(122)94-51(22-24-67(111)112)79(124)99-58(76(87)121)42-140-44-66(110)90-28-31-135-33-32-134-30-27-89-64(108)17-8-7-16-63-70-57(43-141-63)100-86(130)101-70/h4-6,12-13,18-21,38,45,50-63,70-75,85,103-104,106-107,117-120H,7-11,14-17,22-37,39-44H2,1-3H3,(H2,87,121)(H,88,109)(H,89,108)(H,90,110)(H,92,105)(H,93,123)(H,94,122)(H,95,128)(H,96,127)(H,97,125)(H,98,126)(H,99,124)(H,111,112)(H,113,114)(H,115,116)(H2,100,101,130)(H,131,132,133)/t50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61+,62+,63-,70-,71+,72-,73-,74+,75+,85-/m0/s1
InChI key： ROMNMCXQCYZSHN-KRADRXFTSA-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](CSCC(=O)NCCOCCOCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)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-S-[2-オキソ-2-[2-[2-[2-[5-[(3aβ,6aβ)-2-オキソヘキサヒドロ-1H-チエノ[3,4-d]イミダゾール-4α-イル]ペンタノイルアミノ]エトキシ]エトキシ]エチルアミノ]エチル]-L-Cys-NH2
  • (4S)-4-{[(1R)-2-{[({2-[2-(2-{5-[(3aS,4S,6aR)-2-オキソ-ヘキサヒドロ-1H-チエノ[3,4-d]イミダゾール-4-イル]ペンタンアミド}エトキシ)エトキシ]エチル}カルバモイル)メチル]スルファニル}-1-カルバモイルエチル]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)-2-{[({2-[2-(2-{5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamido}ethoxy)ethoxy]ethyl}carbamoyl)methyl]sulfanyl}-1-carbamoylethyl]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-S-[2-oxo-2-[2-[2-[2-[5-[(3aβ,6aβ)-2-oxohexahydro-1H-thieno[3,4-d]imidazole-4α-yl]pentanoylamino]ethoxy]ethoxy]ethylamino]ethyl]-L-Cys-NH2
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