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MFCD00236810 分子结构
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(2S)-2-{[(4R,7S,10S,13S,16S,19S,22S,25S,28R)-28-[(2S)-2-[(2S)-2-amino-5-carbamimidamidopentanamido]-4-methylpentanamido]-13,22-bis[(2S)-butan-2-yl]-10,25-bis(3-carbamimidamidopropyl)-6,9,12,15,18,21,24,27-octaoxo-7,16,19-tris(propan-2-yl)-1,2-dithia-5,8,11,14,17,20,23,26-octaazacyclononacosan-4-yl]formamido}-5-carbamimidamidopentanoic acid

ChemBase编号:153777
分子式:C63H118N24O13S2
平均质量:1483.89402
单一同位素质量:1482.87516196
SMILES和InChIs

SMILES:
CC[C@H](C)[C@H]1C(=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](CSSC[C@@H](C(=O)N[C@@H](C(=O)N1)CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)C(C)C)CCCNC(=N)N)[C@@H](C)CC)C(C)C)C(C)C
Canonical SMILES:
CC[C@@H]([C@@H]1NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@H](CSSC[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](NC1=O)C(C)C)C(C)C)[C@H](CC)C)CCCNC(=N)N)C(C)C)C(=O)N[C@H](C(=O)O)CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)N)CC(C)C)C
InChI:
InChI=1S/C63H118N24O13S2/c1-13-34(11)46-57(97)78-38(21-17-25-75-62(69)70)49(89)83-43(31(5)6)54(94)82-42(53(93)79-39(59(99)100)22-18-26-76-63(71)72)29-102-101-28-41(81-51(91)40(27-30(3)4)80-48(88)36(64)19-15-23-73-60(65)66)52(92)77-37(20-16-24-74-61(67)68)50(90)86-47(35(12)14-2)58(98)85-44(32(7)8)55(95)84-45(33(9)10)56(96)87-46/h30-47H,13-29,64H2,1-12H3,(H,77,92)(H,78,97)(H,79,93)(H,80,88)(H,81,91)(H,82,94)(H,83,89)(H,84,95)(H,85,98)(H,86,90)(H,87,96)(H,99,100)(H4,65,66,73)(H4,67,68,74)(H4,69,70,75)(H4,71,72,76)/t34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-/m0/s1
InChIKey:
RHISNKCGUDDGEG-CJMCYECYSA-N

引用这个纪录

CBID:153777 http://www.chembase.cn/molecule-153777.html

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名称和登记号

名称和登记号

名称 登记号
IUPAC标准名
(2S)-2-{[(4R,7S,10S,13S,16S,19S,22S,25S,28R)-28-[(2S)-2-[(2S)-2-amino-5-carbamimidamidopentanamido]-4-methylpentanamido]-13,22-bis[(2S)-butan-2-yl]-10,25-bis(3-carbamimidamidopropyl)-6,9,12,15,18,21,24,27-octaoxo-7,16,19-tris(propan-2-yl)-1,2-dithia-5,8,11,14,17,20,23,26-octaazacyclononacosan-4-yl]formamido}-5-carbamimidamidopentanoic acid
IUPAC传统名
(2S)-2-{[(4R,7S,10S,13S,16S,19S,22S,25S,28R)-28-[(2S)-2-[(2S)-2-amino-5-carbamimidamidopentanamido]-4-methylpentanamido]-13,22-bis[(2S)-butan-2-yl]-10,25-bis(3-carbamimidamidopropyl)-7,16,19-triisopropyl-6,9,12,15,18,21,24,27-octaoxo-1,2-dithia-5,8,11,14,17,20,23,26-octaazacyclononacosan-4-yl]formamido}-5-carbamimidamidopentanoic acid
别名
Bactenecin
MDL号
MFCD00236810
PubChem SID
162247916
PubChem CID
46735191

数据来源

数据来源

所有数据来源 商品来源 非商品来源
数据来源 数据ID 价格
Sigma Aldrich
B2809 external link 加入购物车 请登录
数据来源 数据ID
PubChem 46735191 external link

理论计算性质

理论计算性质

JChem
Acid pKa -1.1964736  质子受体 26 
质子供体 25  LogD (pH = 5.5) -14.850135 
LogD (pH = 7.4) -13.155672  Log P -5.985318 
摩尔折射率 426.2027 cm3 极化性 149.90756 Å3
极化表面积 631.02 Å2 可自由旋转的化学键 32 
里宾斯基五规则 false 

分子性质

分子性质

安全信息 产品相关信息 生物活性(PubChem)
MSDS下载
下载链接 expand 查看数据来源
德国WGK号
3 expand 查看数据来源
个人保护装置
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand 查看数据来源
保存温度
-20°C expand 查看数据来源
纯度
≥95% (HPLC) expand 查看数据来源
Empirical Formula (Hill Notation)
C63H118N24O13S2 expand 查看数据来源

详细说明

详细说明

Sigma Aldrich Sigma Aldrich
Sigma Aldrich -  B2809 external link
Amino Acid Sequence
Arg-Leu-Cys-Arg-Ile-Val-Val-Ile-Arg-Val-Cys-Arg-OH (Disulfide bridge: 3-11)
Other Notes
Peptide antibiotic, originally isolated from bovine neutrophil granules
Application
Bactenecin is a 12-amino acid cationic antimicrobial peptide from bovine neutrophils. Bactenecin′s activity has been studied as a cyclic molecule as well as in a linear form 1. It is used to study the functional role of Trk1p in the mechanism of other antifungal peptides 2. It has been used to study chemokine and cytokine production, alteration of gene expression in host cells, and inhibition of proinflammatory responses of host cells to bacterial components 3.

参考文献

参考文献

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专利

专利

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互联网资源

互联网资源

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