Chem
J-GLOBAL ID:200907018493673250
Nikkaji number:J2.749.106E
3-Thiabutyryl-CoA
3-チアブチリル-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:
C24 H40 N7 O17 P3 S2
Molecular formula furigana:
C24-H40-N7-O17-P3-S2
Molecular weight:
855.660
InChI:
InChI=1S/C24H40N7O17P3S2/c1-24(2,19(35)22(36)27-5-4-14(32)26-6-7-53-15(33)9-52-3)10-45-51(42,43)48-50(40,41)44-8-13-18(47-49(37,38)39)17(34)23(46-13)31-12-30-16-20(25)28-11-29-21(16)31/h11-13,17-19,23,34-35H,4-10H2,1-3H3,(H,26,32)(H,27,36)(H,40,41)(H,42,43)(H2,25,28,29)(H2,37,38,39)/t13-,17-,18-,19+,23-/m1/s1
InChI key:
IWLBMPJBKLWIQI-IEXPHMLFSA-N
SMILES:
CSCC(=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):
S-[(メチルチオ)アセチル]コエンザイム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-2,2-ジメチル-3-({2-[(2-{[2-(メチルスルファニル)アセチル]スルファニル}エチル)カルバモイル]エチル}カルバモイル)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-2,2-dimethyl-3-({2-[(2-{[2-(methylsulfanyl)acetyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)propoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid
Other name (3):
S-[(Methylthio)acetyl]coenzyme A
3-チアブチリル-CoA
3-Thiabutyryl-CoA
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