Chem
J-GLOBAL ID：200907073557651320   Nikkaji number：J2.763.198C

Precorrin 5

プレコリン5
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： C45H54N4O17
Molecular formula furigana： C45-H54-N4-O17
Molecular weight： 922.938
InChI： InChI=1S/C45H54N4O17/c1-21(50)45-40-26(15-37(61)62)41(2,13-12-35(57)58)30(47-40)16-27-22(6-9-32(51)52)25(14-36(59)60)44(5,48-27)18-29-23(7-10-33(53)54)42(3,19-38(63)64)31(46-29)17-28(49-45)24(8-11-34(55)56)43(45,4)20-39(65)66/h17,24,49H,6-16,18-20H2,1-5H3,(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64)(H,65,66)/b28-17-/t24-,41-,42+,43+,44+,45?/m1/s1
InChI key： OUPXZNRNMLYOGK-FNFWWFRLSA-N
SMILES： CC(=O)C12N/C(=C\C3=NC(=C(CCC(=O)O)[C@]3(C)CC(=O)O)C[C@]3(C)N=C(CC4=NC1=C(CC(=O)O)[C@@]4(C)CCC(=O)O)C(=C3CC(=O)O)CCC(=O)O)/[C@@H](CCC(=O)O)[C@]2(C)CC(=O)O
Systematic name  (3)：
  • (11S)-1-アセチル-2β,7β,12,18-テトラキス(カルボキシメチル)-2,7,11,17-テトラメチル-22,23-ジデヒドロ-1,2,3,7,10,11,15,17-オクタヒドロコロール-3α,8,13,17α-テトラプロパン酸
  • 3-[(3S,4S,5Z,8S,12S,18R)-2-アセチル-9,14,18-トリス(2-カルボキシエチル)-3,8,13,19-テトラキス(カルボキシメチル)-3,8,12,18-テトラメチル-20,21,22,23-テトラアザペンタシクロ[15.2.1.12,5.17,10.112,15]トリコサ-1(19),5,7(22),9,13,15(21),17(20)-ヘプタエン-4-イル]プロパン酸
  • 3-[(3S,4S,5Z,8S,12S,18R)-2-acetyl-9,14,18-tris(2-carboxyethyl)-3,8,13,19-tetrakis(carboxymethyl)-3,8,12,18-tetramethyl-20,21,22,23-tetraazapentacyclo[15.2.1.12,5.17,10.112,15]tricosa-1(19),5,7(22),9,13,15(21),17(20)-heptaen-4-yl]propanoic acid
Other name (3)：
  • (11S)-1-Acetyl-2β,7β,12,18-tetrakis(carboxymethyl)-2,7,11,17-tetramethyl-22,23-didehydro-1,2,3,7,10,11,15,17-octahydrocorrole-3α,8,13,17α-tetrapropanoic acid
  • Precorrin 5
  • プレコリン5
KEGG COMPOUND： C06416
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