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13870-90-1 分子结构
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{[(2S,3S,4R,5S)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl}[(6Z,11Z,16Z)-4,9,14-tris(2-carbamoylethyl)-3,8,19-tris(carbamoylmethyl)-18-{2-[(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}-2,3,6,8,13,13,16,18-octamethyl-20,21,22,23-tetraazapentacyclo[15.2.1.12,5.17,10.112,15]tricosa-5(23),6,10(22),11,15(21),16-hexaen-20-yl]cobaltylium

ChemBase编号:132492
分子式:C72H100CoN18O17P
平均质量:1579.581761
单一同位素质量:1578.65834046
SMILES和InChIs

SMILES:
Cc1cc2c(cc1C)n(cn2)[C@@H]1[C@@H]([C@@H]([C@H](O1)CO)OP(=O)([O-])OC(C)CNC(=O)CCC1(C(C2C3(C(C(C(=N3)/C(=C\3/C(C(C(=N3)/C=C\3/C(C(C(=N3)/C(=C/1\N2[Co+]C[C@@H]1[C@H]([C@H]([C@H](O1)n1cnc2c1ncnc2N)O)O)/C)CCC(=O)N)(C)C)CCC(=O)N)(C)CC(=O)N)/C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O
Canonical SMILES:
OC[C@H]1O[C@@H]([C@@H]([C@@H]1OP(=O)(OC(CNC(=O)CCC1(C)C(CC(=O)N)C2N(/C/1=C(/C)\C1=N/C(=C\C3=N/C(=C(\C4=NC2(C)C(C)(CC(=O)N)C4CCC(=O)N)/C)/C(C3CCC(=O)N)(C)CC(=O)N)/C(C1CCC(=O)N)(C)C)[Co+]C[C@H]1O[C@@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)C)[O-])O)n1cnc2c1cc(C)c(c2)C
InChI:
InChI=1S/C62H90N13O14P.C10H12N5O3.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;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/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);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q;;+2/p-2/t31?,34?,35?,36?,37?,41-,52-,53-,56?,57+,59?,60?,61?,62?;4-,6-,7-,10+;/m11./s1
InChIKey:
ZIHHMGTYZOSFRC-PMDPKNCCSA-L

引用这个纪录

CBID:132492 http://www.chembase.cn/molecule-132492.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,3S,4R,5S)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl}[(6Z,11Z,16Z)-4,9,14-tris(2-carbamoylethyl)-3,8,19-tris(carbamoylmethyl)-18-{2-[(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}-2,3,6,8,13,13,16,18-octamethyl-20,21,22,23-tetraazapentacyclo[15.2.1.12,5.17,10.112,15]tricosa-5(23),6,10(22),11,15(21),16-hexaen-20-yl]cobaltylium
IUPAC传统名
{[(2S,3S,4R,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl}[(6Z,11Z,16Z)-4,9,14-tris(2-carbamoylethyl)-3,8,19-tris(carbamoylmethyl)-18-{2-[(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}-2,3,6,8,13,13,16,18-octamethyl-20,21,22,23-tetraazapentacyclo[15.2.1.12,5.17,10.112,15]tricosa-5(23),6,10(22),11,15(21),16-hexaen-20-yl]cobaltylium
别名
5′-Deoxyadenosylcobalamine
Adenosyl cobalamine
Cobamamide
DMBC coenzyme
Coenzyme B12
CAS号
13870-90-1
EC号
237-627-6
MDL号
MFCD00135609
Beilstein号
4122932
PubChem SID
162226769
24892282
PubChem CID
71308568

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
C0884 external link 加入购物车 请登录
数据来源 数据ID
PubChem 71308568 external link

理论计算性质

理论计算性质

JChem
Acid pKa 1.816338  质子受体 24 
质子供体 12  LogD (pH = 5.5) -9.819938 
LogD (pH = 7.4) -5.9816422  Log P -5.556217 
摩尔折射率 391.316 cm3 极化性 155.87791 Å3
极化表面积 573.37 Å2 可自由旋转的化学键 30 
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)
RTECS编号
GG3800000 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
≥97.0% expand 查看数据来源

详细说明

详细说明

Sigma Aldrich Sigma Aldrich
Sigma Aldrich -  C0884 external link
Biochem/physiol Actions
Vitamin B12 (cobalamin) refers to a group of chemically-related cobalt containing molecules involved in cell processes such as DNA synthesis, fatty acid synthesis, energy production and regulation. The physiologically active forms of vitamin B12 include methylcobalamin and adenosylcobalamin, whereas hydroxocobalamin (vitamin B12a, OHCbl) and cyanocobalamin (CNCbl) are storage and delivery forms. Bacteria-derived hydroxocobalamin (OHCbl) and CNCbl are converted in humans to useful coenzyme forms to support metabolic processes such as mitochondrial methylmalonylcoenzyme A mutase conversion of methylmalonic acid (MMA) to succinate to link lipid and carbohydrate metabolism, and activation of methionine synthase, the rate limiting step in the synthesis of methionine.
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. C0884.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.

参考文献

参考文献

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专利

专利

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