(2S)-2-{2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{2-[(2S)-2-{2-[(2S)-6-amino-2-(2-aminoacetamido)hexanamido]acetamido}-5-carbamimidamidopentanamido]acetamido}-4-methylpentanamido]-3-hydroxypropanamido]-4-methylpentanamido]-3-hydroxypropanamido]-5-carbamimidamidopentanamido]-3-phenylpropanamido]-3-hydroxypropanamido]-3-(1H-indol-3-yl)propanamido]acetamido}propanoic acid

• ChemBase编号: 155083
• 分子式: C70H111N23O19
• 平均质量: 1578.77304
• 单一同位素质量: 1577.84265845
• SMILES: C[C@@H](C(=O)O)NC(=O)CNC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)CN
• Canonical SMILES: NCCCC[C@@H](C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)O)C)Cc1c[nH]c2c1cccc2)CO)Cc1ccccc1)CCCNC(=N)N)CO)CC(C)C)CO)CC(C)C)CCCNC(=N)N)NC(=O)CN
• InChI: InChI=1S/C70H111N23O19/c1-37(2)25-47(86-57(100)33-81-59(102)45(20-13-23-77-69(73)74)85-56(99)32-80-58(101)44(19-11-12-22-71)84-54(97)29-72)62(105)91-52(35-95)66(109)88-48(26-38(3)4)63(106)92-51(34-94)65(108)87-46(21-14-24-78-70(75)76)61(104)89-49(27-40-15-7-6-8-16-40)64(107)93-53(36-96)67(110)90-50(28-41-30-79-43-18-10-9-17-42(41)43)60(103)82-31-55(98)83-39(5)68(111)112/h6-10,15-18,30,37-39,44-53,79,94-96H,11-14,19-29,31-36,71-72H2,1-5H3,(H,80,101)(H,81,102)(H,82,103)(H,83,98)(H,84,97)(H,85,99)(H,86,100)(H,87,108)(H,88,109)(H,89,104)(H,90,110)(H,91,105)(H,92,106)(H,93,107)(H,111,112)(H4,73,74,77)(H4,75,76,78)/t39-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-/m0/s1
• InChIKey: WOPYSVAYXQKVIU-VELWNJBGSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-{2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{2-[(2S)-2-{2-[(2S)-6-amino-2-(2-aminoacetamido)hexanamido]acetamido}-5-carbamimidamidopentanamido]acetamido}-4-methylpentanamido]-3-hydroxypropanamido]-4-methylpentanamido]-3-hydroxypropanamido]-5-carbamimidamidopentanamido]-3-phenylpropanamido]-3-hydroxypropanamido]-3-(1H-indol-3-yl)propanamido]acetamido}propanoic acid
• IUPAC传统名: (2S)-2-{2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{2-[(2S)-2-{2-[(2S)-6-amino-2-(2-aminoacetamido)hexanamido]acetamido}-5-carbamimidamidopentanamido]acetamido}-4-methylpentanamido]-3-hydroxypropanamido]-4-methylpentanamido]-3-hydroxypropanamido]-5-carbamimidamidopentanamido]-3-phenylpropanamido]-3-hydroxypropanamido]-3-(1H-indol-3-yl)propanamido]acetamido}propanoic acid
• 别名: MBP (104-118); Myelin Basic Protein Fragment 104-118

登记号

• MDL号: MFCD00273539
• PubChem SID: 162249221
• PubChem CID: 71312077

理论计算性质

• Acid pKa: 3.257735
• 质子受体: 27
• 质子供体: 27
• LogD (pH = 5.5): -18.885584
• LogD (pH = 7.4): -16.769075
• Log P: -11.779154
• 摩尔折射率: 421.1519 cm^3
• 极化性: 157.0565 Å^3
• 极化表面积: 697.02 Å^2
• 可自由旋转的化学键: 52
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: lyophilized powder

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 ... MBP(4155)

产品相关信息

• 生物来源: synthetic

详细说明

Sigma Aldrich - M8184

Amino Acid Sequence
Gly-Lys-Gly-Arg-Gly-Leu-Ser-Leu-Ser-Arg-Phe-Ser-Trp-Gly-Ala
Biochem/physiol Actions
Substrate of Protein Kinase C