4-[(5-amino-1-{[1-({1-[(1-{2-[(1-{[1-({1-[(1-{[1-({5-amino-1-[(1-{[1-({1-[(1-{[5-amino-1-({2-carbamoyl-1-[(1-{[1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl}ethyl)carbamoyl]ethyl}carbamoyl)pentyl]carbamoyl}-2-methylbutyl)carbamoyl]-2-methylbutyl}carbamoyl)ethyl]carbamoyl}-2-carbamoylethyl)carbamoyl]pentyl}carbamoyl)-2-phenylethyl]carbamoyl}-3-methylbutyl)carbamoyl]-2-hydroxypropyl}carbamoyl)-2-methylpropyl]carbamoyl}-3-methylbutyl)carbamoyl]pyrrolidin-1-yl}-3-hydroxy-1-oxobutan-2-yl)carbamoyl]-3-carbamoylpropyl}carbamoyl)-2-hydroxyethyl]carbamoyl}pentyl)carbamoyl]-4-[2-(2-{2-[2-(2-{2-[2-amino-3-(4-hydroxyphenyl)propanamido]acetamido}acetamido)-3-phenylpropanamido]-4-(methylsulfanyl)butanamido}-3-hydroxybutanamido)-3-hydroxypropanamido]butanoic acid

• ChemBase编号: 131807
• 分子式: C139H217N33O40S
• 平均质量: 3022.47238
• 单一同位素质量: 3020.56812991
• SMILES: CCC(C)C(C(=O)NC(C(C)CC)C(=O)NC(CCCCN)C(=O)NC(CC(=O)N)C(=O)NC(C)C(=O)NC(Cc1ccc(cc1)O)C(=O)O)NC(=O)C(C)NC(=O)C(CC(=O)N)NC(=O)C(CCCCN)NC(=O)C(Cc1ccccc1)NC(=O)C(CC(C)C)NC(=O)C(C(C)O)NC(=O)C(C(C)C)NC(=O)C(CC(C)C)NC(=O)C1CCCN1C(=O)C(C(C)O)NC(=O)C(CCC(=O)N)NC(=O)C(CO)NC(=O)C(CCCCN)NC(=O)C(CCC(=O)O)NC(=O)C(CO)NC(=O)C(C(C)O)NC(=O)C(CCSC)NC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)C(Cc1ccc(cc1)O)N
• Canonical SMILES: NCCCCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1CCCC1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)O)Cc1ccc(cc1)O)C)CC(=O)N)CCCCN)C(CC)C)C(CC)C)C)CC(=O)N)CCCCN)Cc1ccccc1)CC(C)C)C(O)C)C(C)C)CC(C)C)C(O)C)CCC(=O)N)CO)NC(=O)C(NC(=O)C(NC(=O)C(C(O)C)NC(=O)C(NC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)C(Cc1ccc(cc1)O)N)CCSC)CO)CCC(=O)O
• InChI: InChI=1S/C139H217N33O40S/c1-17-73(9)110(134(206)157-89(38-27-30-55-142)119(191)160-97(64-104(145)181)124(196)149-75(11)115(187)163-99(139(211)212)63-83-42-46-85(179)47-43-83)168-135(207)111(74(10)18-2)167-116(188)76(12)150-125(197)98(65-105(146)182)159-118(190)87(36-25-28-53-140)153-128(200)96(62-81-34-23-20-24-35-81)158-126(198)93(58-70(3)4)162-136(208)113(78(14)176)170-133(205)109(72(7)8)166-129(201)94(59-71(5)6)161-132(204)102-39-31-56-172(102)138(210)114(79(15)177)171-122(194)90(48-50-103(144)180)154-130(202)100(68-173)164-120(192)88(37-26-29-54-141)152-121(193)91(49-51-108(185)186)155-131(203)101(69-174)165-137(209)112(77(13)175)169-123(195)92(52-57-213-16)156-127(199)95(61-80-32-21-19-22-33-80)151-107(184)67-147-106(183)66-148-117(189)86(143)60-82-40-44-84(178)45-41-82/h19-24,32-35,40-47,70-79,86-102,109-114,173-179H,17-18,25-31,36-39,48-69,140-143H2,1-16H3,(H2,144,180)(H2,145,181)(H2,146,182)(H,147,183)(H,148,189)(H,149,196)(H,150,197)(H,151,184)(H,152,193)(H,153,200)(H,154,202)(H,155,203)(H,156,199)(H,157,206)(H,158,198)(H,159,190)(H,160,191)(H,161,204)(H,162,208)(H,163,187)(H,164,192)(H,165,209)(H,166,201)(H,167,188)(H,168,207)(H,169,195)(H,170,205)(H,171,194)(H,185,186)(H,211,212)
• InChIKey: CMLHEPBOBGYCBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(5-amino-1-{[1-({1-[(1-{2-[(1-{[1-({1-[(1-{[1-({5-amino-1-[(1-{[1-({1-[(1-{[5-amino-1-({2-carbamoyl-1-[(1-{[1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl}ethyl)carbamoyl]ethyl}carbamoyl)pentyl]carbamoyl}-2-methylbutyl)carbamoyl]-2-methylbutyl}carbamoyl)ethyl]carbamoyl}-2-carbamoylethyl)carbamoyl]pentyl}carbamoyl)-2-phenylethyl]carbamoyl}-3-methylbutyl)carbamoyl]-2-hydroxypropyl}carbamoyl)-2-methylpropyl]carbamoyl}-3-methylbutyl)carbamoyl]pyrrolidin-1-yl}-3-hydroxy-1-oxobutan-2-yl)carbamoyl]-3-carbamoylpropyl}carbamoyl)-2-hydroxyethyl]carbamoyl}pentyl)carbamoyl]-4-[2-(2-{2-[2-(2-{2-[2-amino-3-(4-hydroxyphenyl)propanamido]acetamido}acetamido)-3-phenylpropanamido]-4-(methylsulfanyl)butanamido}-3-hydroxybutanamido)-3-hydroxypropanamido]butanoic acid
• IUPAC传统名: 4-[(5-amino-1-{[1-({1-[(1-{2-[(1-{[1-({1-[(1-{[1-({5-amino-1-[(1-{[1-({1-[(1-{[5-amino-1-({2-carbamoyl-1-[(1-{[1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl}ethyl)carbamoyl]ethyl}carbamoyl)pentyl]carbamoyl}-2-methylbutyl)carbamoyl]-2-methylbutyl}carbamoyl)ethyl]carbamoyl}-2-carbamoylethyl)carbamoyl]pentyl}carbamoyl)-2-phenylethyl]carbamoyl}-3-methylbutyl)carbamoyl]-2-hydroxypropyl}carbamoyl)-2-methylpropyl]carbamoyl}-3-methylbutyl)carbamoyl]pyrrolidin-1-yl}-3-hydroxy-1-oxobutan-2-yl)carbamoyl]-3-carbamoylpropyl}carbamoyl)-2-hydroxyethyl]carbamoyl}pentyl)carbamoyl]-4-[2-(2-{2-[2-(2-{2-[2-amino-3-(4-hydroxyphenyl)propanamido]acetamido}acetamido)-3-phenylpropanamido]-4-(methylsulfanyl)butanamido}-3-hydroxybutanamido)-3-hydroxypropanamido]butanoic acid
• 别名: β-Endorphin human fragment 1-27

登记号

• CAS号: 76622-84-9
• MDL号: MFCD00076389
• PubChem SID: 162226084; 24894633
• PubChem CID: 16133241

理论计算性质

• Acid pKa: 3.084686
• 质子受体: 44
• 质子供体: 41
• LogD (pH = 5.5): -21.16557
• LogD (pH = 7.4): -18.73683
• Log P: -17.039993
• 摩尔折射率: 764.0232 cm^3
• 极化性: 300.62692 Å^3
• 极化表面积: 1197.37 Å^2
• 可自由旋转的化学键: 99
• 里宾斯基五规则: false

分子性质

安全信息

• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• 保存温度: -20°C

药理学性质

• 相关基因信息: human ... POMC(5443)

产品相关信息

• 纯度: ≥97% (HPLC)

详细说明

Sigma Aldrich - E1133

Amino Acid Sequence
Tyr-Gly-Gly-Phe-Met-Thr-Ser-Glu-Lys-Ser-Gln-Thr-Pro-Leu-Val-Thr-Leu-Phe-Lys-Asn-Ala-Ile-Ile-Lys-Asn-Ala-Tyr

Sigma Aldrich - E6636

Amino Acid Sequence
Tyr-Gly-Gly-Phe-Met-Thr-Ser-Glu-Lys-Ser-Gln-Thr-Pro-Leu-Val-Thr-Leu-Phe-Lys-Asn-Ala-Ile-Ile-Lys-Asn-Ala-Tyr