Chem
J-GLOBAL ID:201607002377549552
Nikkaji number:J3.487.819F
Pivaloyl-CoA
ピバロイル-CoA
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Substance type:
Substance type
Substance type classified into 3 categories. Decided structure: Substances with a clear structure Undicided Structure: Substances with unknown or undetermined structure Mixtures: Mixtures, racemic compounds, or compounds with relative structural arrangements
Decided structure
Molecular formula:
C26 H44 N7 O17 P3 S
Molecular formula furigana:
C26-H44-N7-O17-P3-S
Molecular weight:
851.650
InChI:
InChI=1S/C26H44N7O17P3S/c1-25(2,3)24(38)54-9-8-28-15(34)6-7-29-22(37)19(36)26(4,5)11-47-53(44,45)50-52(42,43)46-10-14-18(49-51(39,40)41)17(35)23(48-14)33-13-32-16-20(27)30-12-31-21(16)33/h12-14,17-19,23,35-36H,6-11H2,1-5H3,(H,28,34)(H,29,37)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/t14-,17-,18-,19+,23-/m1/s1
InChI key:
FCMKBHDFOPWWQK-NDZSKPAWSA-N
SMILES:
CC(C)(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n1cnc2c(N)ncnc12
Systematic name (3):
アデノシン3′-りん酸5′-[二りん酸β-[(R)-3-ヒドロキシ-2,2-ジメチル-4-[[3-[(2-ピバロイルチオエチル)アミノ]-3-オキソプロピル]アミノ]-4-オキソブチル]]
{[(2R,3S,4R,5R)-5-(6-アミノ-9H-プリン-9-イル)-2-({[({[(3R)-3-{[2-({2-[(2,2-ジメチルプロパノイル)スルファニル]エチル}カルバモイル)エチル]カルバモイル}-3-ヒドロキシ-2,2-ジメチルプロポキシ](ヒドロキシ)ホスホリル}オキシ)(ヒドロキシ)ホスホリル]オキシ}メチル)-4-ヒドロキシオキソラン-3-イル]オキシ}ホスホン酸
{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-2-({[({[(3R)-3-{[2-({2-[(2,2-dimethylpropanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-3-hydroxy-2,2-dimethylpropoxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]oxy}methyl)-4-hydroxyoxolan-3-yl]oxy}phosphonic acid
Other name (3):
Adenosine 3′-phosphoric acid 5′-[diphosphoric acid β-[(R)-3-hydroxy-2,2-dimethyl-4-[[3-[(2-pivaloylthioethyl)amino]-3-oxopropyl]amino]-4-oxobutyl]] ester
ピバロイル-CoA
Pivaloyl-CoA
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