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68-19-9 分子结构
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cyano[(1R,2R,3R,4R,6Z,8S,11Z,13S,14S,16Z,18S,19S)-8,13,18-tris(2-carbamoylethyl)-3,14,19-tris(carbamoylmethyl)-4-(2-{[(2R)-2-{[(2R,3S,4R,5S)-5-(5,6-dimethyl-1H-1,3-benzodiazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl phosphonato]oxy}propyl]carbamoyl}ethyl)-1,4,6,9,9,14,16,19-octamethyl-20,21,22,23-tetraazapentacyclo[15.2.1.1?,?.1?,??.1??,??]tricosa-5(23),6,10(22),11,15(21),16-hexaen-20-yl]cobaltylium

ChemBase编号:2
分子式:C63H88CoN14O14P
平均质量:1355.365181
单一同位素质量:1354.5674002
SMILES和InChIs

SMILES:
[C@H]1([C@](C2=N[C@H]1[C@]1([C@]([C@@H](/C(=C(/C3=N/C(=C\C4=N/C(=C\2/C)/[C@H](C4(C)C)CCC(=O)N)/[C@H]([C@]3(C)CC(=O)N)CCC(=O)N)\C)/N1[Co+]C#N)CCC(=O)N)(CC(=O)N)C)C)(CCC(=O)NC[C@H](OP(=O)(O[C@H]1[C@H]([C@H](O[C@@H]1CO)n1cnc2c1cc(c(c2)C)C)O)[O-])C)C)CC(=O)N
Canonical SMILES:
OC[C@H]1O[C@@H]([C@@H]([C@@H]1OP(=O)(O[C@@H](CNC(=O)CC[C@@]1(C)C2=N[C@H]([C@@H]1CC(=O)N)[C@]1(C)N([Co+]C#N)/C(=C(/C)\C3=N/C(=C\C4=N/C(=C\2/C)/[C@@H](CCC(=O)N)C4(C)C)/[C@H]([C@]3(C)CC(=O)N)CCC(=O)N)/[C@H]([C@]1(C)CC(=O)N)CCC(=O)N)C)[O-])O)n1cnc2c1cc(C)c(c2)C
InChI:
InChI=1S/C62H90N13O14P.CN.Co/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56;1-2;/h20-21,23,28,31,34-37,41,52-53,56-57,76,84H,12-19,22,24-27H2,1-11H3,(H15,63,64,65,66,67,68,69,71,72,73,74,77,78,79,80,81,82,83,85,86);;/q;;+2/p-2/t31-,34-,35-,36-,37+,41-,52-,53-,56-,57+,59-,60+,61+,62+;;/m1../s1
InChIKey:
RMRCNWBMXRMIRW-WZHZPDAFSA-L

引用这个纪录

CBID:2 http://www.chembase.cn/molecule-2.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
cyano[(1R,2R,3R,4R,6Z,8S,11Z,13S,14S,16Z,18S,19S)-8,13,18-tris(2-carbamoylethyl)-3,14,19-tris(carbamoylmethyl)-4-(2-{[(2R)-2-{[(2R,3S,4R,5S)-5-(5,6-dimethyl-1H-1,3-benzodiazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl phosphonato]oxy}propyl]carbamoyl}ethyl)-1,4,6,9,9,14,16,19-octamethyl-20,21,22,23-tetraazapentacyclo[15.2.1.1?,?.1?,??.1??,??]tricosa-5(23),6,10(22),11,15(21),16-hexaen-20-yl]cobaltylium
cyano[(1R,2R,3R,4R,6Z,8S,11Z,13S,14S,16Z,18S,19S)-8,13,18-tris(2-carbamoylethyl)-3,14,19-tris(carbamoylmethyl)-4-(2-{[(2R)-2-{[(2R,3S,4R,5S)-5-(5,6-dimethyl-1H-1,3-benzodiazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl phosphonato]oxy}propyl]carbamoyl}ethyl)-1,4,6,9,9,14,16,19-octamethyl-20,21,22,23-tetraazapentacyclo[15.2.1.1^{2,5}.1^{7,10}.1^{12,15}]tricosa-5(23),6,10(22),11,15(21),16-hexaen-20-yl]cobaltylium
IUPAC传统名
cyano[(1R,2R,3R,4R,6Z,8S,11Z,13S,14S,16Z,18S,19S)-8,13,18-tris(2-carbamoylethyl)-3,14,19-tris(carbamoylmethyl)-4-(2-{[(2R)-2-{[(2R,3S,4R,5S)-5-(5,6-dimethyl-1,3-benzodiazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl phosphonato]oxy}propyl]carbamoyl}ethyl)-1,4,6,9,9,14,16,19-octamethyl-20,21,22,23-tetraazapentacyclo[15.2.1.1?,?.1?,??.1??,??]tricosa-5(23),6,10(22),11,15(21),16-hexaen-20-yl]cobaltylium
cyano[(1R,2R,3R,4R,6Z,8S,11Z,13S,14S,16Z,18S,19S)-8,13,18-tris(2-carbamoylethyl)-3,14,19-tris(carbamoylmethyl)-4-(2-{[(2R)-2-{[(2R,3S,4R,5S)-5-(5,6-dimethyl-1,3-benzodiazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl phosphonato]oxy}propyl]carbamoyl}ethyl)-1,4,6,9,9,14,16,19-octamethyl-20,21,22,23-tetraazapentacyclo[15.2.1.1^{2,5}.1^{7,10}.1^{12,15}]tricosa-5(23),6,10(22),11,15(21),16-hexaen-20-yl]cobaltylium
商标名
Cyomin
Dicopac
Nascobal
Rubramin PC
Anacobin
Bedoz
Berocca PN
Berubigen
Betalin 12
Cernevit-12
Cobavite
Cobex
Cobolin-M
Crystamine
Crysti-12
Cyanocobalamin Co 57 Schilling Test Kit
Cyanoject
Depinar
Dicopac Kit
M.V.I. Pediatric
Neuroforte-R
Primabalt
Redisol
Rubivite
Rubratope-57 Kit
Rubratope-60 Kit
Ruvite
Shovite
Vi-Twel
Vibal
Vibisone
Vitabee 12
Vitaped
别名
Vitamin B12
Vitamin B12 complex
Cyanocob(III)alamin
Vitamine B12
Cyanocobalamin
Cobalamin
vitamin B-12
Cyanocobalamin
Vitamin b12
0.1% Cobalamin Concentrate Trituration w/Mannitol
COBALAMINE CONCENTRATE N.F.
CYANOCOBALAMIN 0.1% IN MANNITOL
VITAMIN B12 0.1% IN MANNITOL
α-(5,6-Dimethylbenzimidazolyl)cyanocobamide
CAS号
68-19-9
EC号
200-680-0
PubChem SID
46509031
160963465
PubChem CID
44176380
5311498

理论计算性质

理论计算性质

JChem ALOGPS 2.1
Acid pKa 1.8546375  质子受体 18 
质子供体 LogD (pH = 5.5) -7.42668 
LogD (pH = 7.4) -3.669606  Log P -3.237631 
摩尔折射率 337.4833 cm3 极化性 134.45374 Å3
极化表面积 477.85 Å2 可自由旋转的化学键 27 
里宾斯基五规则 false 
Log P 0.67  LOG S -3.83 
溶解度 2.03e-01 g/l 

分子性质

分子性质

理化性质 安全信息 产品相关信息 生物活性(PubChem)
溶解度
12.5 mg/mL [MERCK INDEX (1996)] expand 查看数据来源
熔点
>300 °C expand 查看数据来源
165-167°C expand 查看数据来源
沸点
(at 3.5 mm) 290-295°C expand 查看数据来源
密度
1.52 g/ml expand 查看数据来源
保存条件
-20°C expand 查看数据来源
2-8°C expand 查看数据来源
2-8°C, Desiccate expand 查看数据来源
Room Temperature (15-30°C) expand 查看数据来源
RTECS编号
GG3750000 expand 查看数据来源
欧盟危险性物质标志
刺激性(Irritant) 刺激性(Irritant) (Xi) expand 查看数据来源
MSDS下载
下载链接 expand 查看数据来源
下载链接 expand 查看数据来源
下载链接 expand 查看数据来源
危险公开号
R:36/37/38 expand 查看数据来源
R:43 expand 查看数据来源
安全公开号
S:20-25-26-37/39 expand 查看数据来源
S:28-36 expand 查看数据来源
纯度
~99% expand 查看数据来源
99% expand 查看数据来源
级别
NF expand 查看数据来源
成盐信息
Free Base expand 查看数据来源
质检报告
下载链接 expand 查看数据来源
下载链接 expand 查看数据来源
下载链接 expand 查看数据来源

详细说明

详细说明

DrugBank DrugBank MP Biomedicals MP Biomedicals Selleck Chemicals Selleck Chemicals
DrugBank -  DB00115 external link
Item Information
Drug Groups approved; nutraceutical
Description Cyanocobalamin (commonly known as Vitamin B12) is the most chemically complex of all the vitamins. Cyanocobalamin's structure is based on a corrin ring, which, although similar to the porphyrin ring found in heme, chlorophyll, and cytochrome, has two of the pyrrole rings directly bonded. The central metal ion is Co (cobalt). Cyanocobalamin cannot be made by plants or by animals, as the only type of organisms that have the enzymes required for the synthesis of cyanocobalamin are bacteria and archaea. Higher plants do not concentrate cyanocobalamin from the soil and so are a poor source of the substance as compared with animal tissues. Cyanocobalamin is naturally found in foods including meat (especially liver and shellfish), eggs, and milk products. [HMDB]
Indication For treatment of pernicious anemia (due to lack of or inhibition of intrinsic factor) and for prevention and treatment of vitamin B 12 deficiency.
Pharmacology Cyanocobalamin (Vitamin B12) is a water-soluble organometallic compound with a trivalent cobalt ion bound inside a corrin ring. It is needed for nerve cells and red blood cells, and to make DNA. Vitamin B12 deficiency is the cause of several forms of anemia.
Toxicity Anaphylactic reaction (skin rash, itching, wheezing)-after parenteral administration. ORL-MUS LD50 > 8000 mg/kg
Affected Organisms
Humans and other mammals
Biotransformation Hepatic
Absorption Readily absorbed in the lower half of the ileum.
Half Life Approximately 6 days (400 days in the liver).
Protein Binding Very high (to specific plasma proteins called transcobalamins); binding of hydroxocobalamin is slightly higher than cyanocobalamin.
References
Wickramasinghe SN: Morphology, biology and biochemistry of cobalamin- and folate-deficient bone marrow cells. Baillieres Clin Haematol. 1995 Sep;8(3):441-59. [Pubmed]
Sharabi A, Cohen E, Sulkes J, Garty M: Replacement therapy for vitamin B12 deficiency: comparison between the sublingual and oral route. Br J Clin Pharmacol. 2003 Dec;56(6):635-8. [Pubmed]
Hall AH, Rumack BH: Hydroxycobalamin/sodium thiosulfate as a cyanide antidote. J Emerg Med. 1987;5(2):115-21. [Pubmed]
Andres E, Noel E, Goichot B: Metformin-associated vitamin B12 deficiency. Arch Intern Med. 2002 Oct 28;162(19):2251-2. [Pubmed]
Gilligan MA: Metformin and vitamin B12 deficiency. Arch Intern Med. 2002 Feb 25;162(4):484-5. [Pubmed]
External Links
Wikipedia
RxList
PDRhealth
Drugs.com
MP Biomedicals -  02103271 external link
Crystalline
Purity: ~99%
MP Biomedicals -  02101401 external link
Triturated with Mannitol.
Meets N.F. standards.
MP Biomedicals -  02103278 external link
0.1% in Mannitol
This is 99% pure vitamin B12 tritrated onto mannitol at 0.1% concentration.
Selleck Chemicals -  S1902 external link
Research Area: Metabolic Disease
Biological Activity:
Vitamin b12 is a water soluble vitamin with a key role in the normal functioning of the brain and nervous system, and for the formation of blood. It is one of the eight B vitamins. It is normally involved in the metabolism of every cell of the human body, especially affecting DNA synthesis and regulation, but also fatty acid synthesis and energy production. As the largest and most structurally complicated vitamin, it can be produced industrially only through bacterial fermentation-synthesis. [1]

参考文献

参考文献

供应商提供 Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • http://en.wikipedia.org/wiki/Vitamin_B12
  • Wickramasinghe SN: Morphology, biology and biochemistry of cobalamin- and folate-deficient bone marrow cells. Baillieres Clin Haematol. 1995 Sep;8(3):441-59. Pubmed
  • Sharabi A, Cohen E, Sulkes J, Garty M: Replacement therapy for vitamin B12 deficiency: comparison between the sublingual and oral route. Br J Clin Pharmacol. 2003 Dec;56(6):635-8. Pubmed
  • Hall AH, Rumack BH: Hydroxycobalamin/sodium thiosulfate as a cyanide antidote. J Emerg Med. 1987;5(2):115-21. Pubmed
  • Andres E, Noel E, Goichot B: Metformin-associated vitamin B12 deficiency. Arch Intern Med. 2002 Oct 28;162(19):2251-2. Pubmed
  • Gilligan MA: Metformin and vitamin B12 deficiency. Arch Intern Med. 2002 Feb 25;162(4):484-5. Pubmed
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专利

专利

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