Chem
J-GLOBAL ID：200907041757225385
Nikkaji number：J1.703.087F
CoA-S-valeryl-tryptamine
CoA-S-バレリル-トリプタミン
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
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
Molecular formula： C36H54N9O17P3S
Molecular formula furigana： C36-H54-N9-O17-P3-S
Molecular weight： 1009.860
InChI：
InChI=1S/C36H54N9O17P3S/c1-36(2,31(49)34(50)40-13-11-27(47)39-14-16-66-15-6-5-9-26(46)38-12-10-22-17-41-24-8-4-3-7-23(22)24)19-59-65(56,57)62-64(54,55)58-18-25-30(61-63(51,52)53)29(48)35(60-25)45-21-44-28-32(37)42-20-43-33(28)45/h3-4,7-8,17,20-21,25,29-31,35,41,48-49H,5-6,9-16,18-19H2,1-2H3,(H,38,46)(H,39,47)(H,40,50)(H,54,55)(H,56,57)(H2,37,42,43)(H2,51,52,53)/t25-,29-,30-,31+,35-/m1/s1
InChI key：
RFOXOYXMKJPZDH-VTINEICCSA-N
SMILES：
CC(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)[C@@H](O)C(=O)NCCC(=O)NCCSCCCCC(=O)NCCc1c[nH]c2ccccc12
Systematic name (3)：
- S-[4-[2-(1H-インドール-3-イル)エチルカルバモイル]ブチル]補酵素A
- {[(2R,3S,4R,5R)-5-(6-アミノ-9H-プリン-9-イル)-4-ヒドロキシ-2-({[ヒドロキシ({ヒドロキシ[(3R)-3-ヒドロキシ-3-{[2-({2-[(4-{[2-(1H-インドール-3-イル)エチル]カルバモイル}ブチル)スルファニル]エチル}カルバモイル)エチル]カルバモイル}-2,2-ジメチルプロポキシ]ホスホリル}オキシ)ホスホリル]オキシ}メチル)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)-4-hydroxy-2-({[hydroxy({hydroxy[(3R)-3-hydroxy-3-{[2-({2-[(4-{[2-(1H-indol-3-yl)ethyl]carbamoyl}butyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-2,2-dimethylpropoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid
- S-[4-[2-(1H-Indole-3-yl)ethylcarbamoyl]butyl]coenzyme A
- CoA-S-バレリル-トリプタミン
- CoA-S-valeryl-tryptamine
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