CAS 104872-91-5|6-amino-2-(2-{2-[2-(2-{[(21Z,26E)-6-amino-12-(2-carbamoylethyl)-25,29-bis(2-carboxyethyl)-3,9,18,20,24,30,40-heptamethyl-7,10,13-trioxo-4,17-dithia-8,11,14,32,34,38,41-heptaaza-33-fe...

基本信息

化学结构

分子式

C₇₄H₁₀₂FeN₁₈O₁₈S₂

分子量

1651.68648

精确质量

1650.64102801

电荷

InChI

InChI=1S/C74H101N17O18S2.Fe.H3N/c1-32(2)64(72(106)86-46(17-21-61(98)99)68(102)87-47(74(108)109)13-11-12-22-75)90-73(107)65(38(8)92)91-70(104)56(23-41-28-78-31-79-41)88-71(105)57-30-111-40(10)63-35(5)50-24-48-33(3)42(14-19-59(94)95)52(81-48)27-53-43(15-20-60(96)97)34(4)49(82-53)25-54-62(36(6)51(84-54)26-55(63)83-50)39(9)110-29-44(76)67(101)80-37(7)66(100)85-45(69(103)89-57)16-18-58(77)93;;/h24-28,31-32,37-40,44-47,56-57,64-65,92H,11-23,29-30,75-76H2,1-10H3,(H17,77,78,79,80,81,82,83,84,85,86,87,88,89,90,91,93,94,95,96,97,98,99,100,101,102,103,104,105,106,107,108,109);;1H3/q;+2;/p-2/b48-24+,49-25?,50-24-,51-26?,52-27+,53-27-,54-25?,55-26?;;

InChIKey

SOIPPMUJPJAVPO-BGZGEIGJSA-L

Canonic Smiles

NCCCCC(C(=O)O)NC(=O)C(NC(=O)C(C(C)C)NC(=O)C(C(O)C)NC(=O)C(NC(=O)C1CSC(C)c2c(C)c3=CC4=NC(=Cc5n6[Fe]n3c2=CC2=NC(=Cc6c(c5CCC(=O)O)C)C(=C2C)C(C)SCC(C(=O)NC(C(=O)NC(C(=O)N1)CCC(=O)N)C)N)C(=C4C)CCC(=O)O)Cc1[nH]cnc1)CCC(=O)O.N

Isomeric Smiles

Cc1c2=CC3=NC(=Cc4c(c(c5n4[Fe]n2c2=CC4=NC(=C5)C(=C4C)C(SCC(C(=O)NC(C(=O)NC(C(=O)NC(CSC(c12)C)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(C(C)O)C(=O)NC(C(C)C)C(=O)NC(CCC(=O)O)C(=O)NC(CCCCN)C(=O)O)CCC(=O)N)C)N)C)C)CCC(=O)O)C(=C3C)CCC(=O)O.N

计算属性

JChem

Acid pKa

2.8730454

质子受体

质子供体

LogD (pH = 5.5)

-9.85118

LogD (pH = 7.4)

-12.73313

Log P

-7.458161

摩尔折射率

408.6697

极化性

165.32611

极化表面积

561.68

可自由旋转的化学键

里宾斯基五规则

false

数据来源

产品目录

学术数据

数据来源

名称和标识

IUPAC标准名

6-amino-2-(2-{2-[2-(2-{[(21Z,26E)-6-amino-12-(2-carbamoylethyl)-25,29-bis(2-carboxyethyl)-3,9,18,20,24,30,40-heptamethyl-7,10,13-trioxo-4,17-dithia-8,11,14,32,34,38,41-heptaaza-33-ferraheptacyclo[29.7.1.1²,³⁷.1²³,²⁶.0¹⁹,³⁵.0²¹,³⁴.0²⁸,³²]hentetraconta-1(39),2(40),19,21,23(41),24,26,28,30,35,37-undecaen-15-yl]formamido}-3-(1H-imidazol-5-yl)propanamido)-3-hydroxybutanamido]-3-methylbutanamido}-4-carboxybutanamido)hexanoic acid amine

IUPAC传统名

6-amino-2-(2-{2-[2-(2-{[(21Z,26E)-6-amino-12-(2-carbamoylethyl)-25,29-bis(2-carboxyethyl)-3,9,18,20,24,30,40-heptamethyl-7,10,13-trioxo-4,17-dithia-8,11,14,32,34,38,41-heptaaza-33-ferraheptacyclo[29.7.1.1²,³⁷.1²³,²⁶.0¹⁹,³⁵.0²¹,³⁴.0²⁸,³²]hentetraconta-1(39),2(40),19,21,23(41),24,26,28,30,35,37-undecaen-15-yl]formamido}-3-(3H-imidazol-4-yl)propanamido)-3-hydroxybutanamido]-3-methylbutanamido}-4-carboxybutanamido)hexanoic acid amine

别名

Microperoxidase (MP-9) ammonium salt from equine heart cytochrome c

名称和标识

数据登录号

MDL号

PubChem SID

CAS号

PubChem CID

数据登录号

化合物性质

安全信息

保存温度

-20°C

德国WGK号

个人保护装置

Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

纯度

~90% (HPLC)

化合物性质

分子相关蛋白质

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分子图谱

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描述信息

Sigma Aldrich

M9635

Application
Of possible interest as a heme tracer in electron microscopic cytochemistry.
Biochem/physiol Actions
Has peroxidase activity.
Other Notes
The proposed structure is the heme portion of cytochrome c with amino acids 14 through 22 still attached.
Preparation Note
Prepared by enzymatic degradation.

描述信息

参考文献

PubChem文献

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参考文献

生物活性

PubChem BioAssay

生物活性

导航

基本信息

计算属性