Chem
J-GLOBAL ID：200907022734998250
Nikkaji number：J1.166.170J
Ac-L-Ala-L-Glu-L-Leu-L-Ala-L-Ala-L-Leu-L-Glu-L-Ala-L-Glu-L-Leu-L-Ala-L-Ala-L-Leu-L-Glu-Gly-Gly-L-Cys-NH2
Ac-L-Ala-L-Glu-L-Leu-L-Ala-L-Ala-L-Leu-L-Glu-L-Ala-L-Glu-L-Leu-L-Ala-L-Ala-L-Leu-L-Glu-Gly-Gly-L-Cys-NH2
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
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
Molecular formula： C71H118N18O26S
Molecular formula furigana： C71-H118-N18-O26-S
Molecular weight： 1671.890
InChI：
InChI=1S/C71H118N18O26S/c1-31(2)24-46(88-66(110)44(18-22-55(97)98)82-60(104)35(9)75-41(15)90)68(112)79-37(11)59(103)77-39(13)63(107)87-49(27-34(7)8)71(115)85-43(17-21-54(95)96)65(109)78-40(14)61(105)83-45(19-23-56(99)100)67(111)89-47(25-32(3)4)69(113)80-36(10)58(102)76-38(12)62(106)86-48(26-33(5)6)70(114)84-42(16-20-53(93)94)64(108)74-28-51(91)73-29-52(92)81-50(30-116)57(72)101/h31-40,42-50,116H,16-30H2,1-15H3,(H2,72,101)(H,73,91)(H,74,108)(H,75,90)(H,76,102)(H,77,103)(H,78,109)(H,79,112)(H,80,113)(H,81,92)(H,82,104)(H,83,105)(H,84,114)(H,85,115)(H,86,106)(H,87,107)(H,88,110)(H,89,111)(H,93,94)(H,95,96)(H,97,98)(H,99,100)/t35-,36-,37-,38-,39-,40-,42-,43-,44-,45-,46-,47-,48-,49-,50-/m0/s1
InChI key：
JWMMQWPZZVVVQB-ZGLLIHLASA-N
SMILES：
CC(C)C[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)NCC(=O)N[C@@H](CS)C(=O)N
Systematic name (3)：
- Ac-L-Ala-L-Glu-L-Leu-L-Ala-L-Ala-L-Leu-L-Glu-L-Ala-L-Glu-L-Leu-L-Ala-L-Ala-L-Leu-L-Glu-Gly-Gly-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}メチル)カルバモイル]メチル}カルバモイル)-4-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-4-カルボキシ-2-[(2S)-2-[(2S)-4-カルボキシ-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-4-カルボキシ-2-[(2S)-2-アセトアミドプロパンアミド]ブタンアミド]-4-メチルペンタンアミド]プロパンアミド]プロパンアミド]-4-メチルペンタンアミド]ブタンアミド]プロパンアミド]ブタンアミド]-4-メチルペンタンアミド]プロパンアミド]プロパンアミド]-4-メチルペンタンアミド]ブタン酸
- (4S)-4-({[({[(1R)-1-carbamoyl-2-sulfanylethyl]carbamoyl}methyl)carbamoyl]methyl}carbamoyl)-4-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-4-carboxy-2-[(2S)-2-[(2S)-4-carboxy-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-4-carboxy-2-[(2S)-2-acetamidopropanamido]butanamido]-4-methylpentanamido]propanamido]propanamido]-4-methylpentanamido]butanamido]propanamido]butanamido]-4-methylpentanamido]propanamido]propanamido]-4-methylpentanamido]butanoic acid
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