Chem
J-GLOBAL ID：200907056761923710   Nikkaji number：J2.760.996A

Precorrin 6A

プレコリーン6A
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： C44H54N4O16
Molecular formula furigana： C44-H54-N4-O16
Molecular weight： 894.928
InChI： InChI=1S/C44H54N4O16/c1-40(13-12-34(55)56)25(15-36(59)60)39-44(5)42(3,20-38(63)64)23(8-11-33(53)54)27(48-44)17-30-41(2,19-37(61)62)22(7-10-32(51)52)28(45-30)18-43(4)24(14-35(57)58)21(6-9-31(49)50)26(47-43)16-29(40)46-39/h17,23,48H,6-16,18-20H2,1-5H3,(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64)/b27-17-/t23-,40-,41+,42+,43+,44+/m1/s1
InChI key： SOHWQLUTRKYCGZ-YTMGQXKNSA-N
SMILES： C[C@@]12CC3=C(CCC(=O)O)[C@](C)(CC(=O)O)C(=N3)/C=C/3\N[C@@](C)(C4=C(CC(=O)O)[C@@](C)(CCC(=O)O)C(=N4)CC(=N1)C(=C2CC(=O)O)CCC(=O)O)[C@@](C)(CC(=O)O)[C@@H]3CCC(=O)O
Systematic name  (3)：
  • (9S,19R)-2,8,13α,18α-テトラキス(カルボキシメチル)-3,9,13,18,19-ペンタメチル-5,9,10-トリヒドロ-1,2,7,8,12-ペンタデヒドロコリーン-3β,7,12,17β-テトラキスプロパン酸
  • 3-[(1R,4R,10S,14S,16Z,18S,19S)-4,13,18-トリス(2-カルボキシエチル)-3,9,14,19-テトラキス(カルボキシメチル)-1,4,10,14,19-ペンタメチル-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-2,5(23),7(22),8,12,15(21),16-ヘプタエン-8-イル]プロパン酸
  • 3-[(1R,4R,10S,14S,16Z,18S,19S)-4,13,18-tris(2-carboxyethyl)-3,9,14,19-tetrakis(carboxymethyl)-1,4,10,14,19-pentamethyl-20,21,22,23-tetraazapentacyclo[15.2.1.12,5.17,10.112,15]tricosa-2,5(23),7(22),8,12,15(21),16-heptaen-8-yl]propanoic acid
Other name (5)：
  • (9S,19R)-2,8,13α,18α-Tetrakis(carboxymethyl)-3,9,13,18,19-pentamethyl-5,9,10-trihydro-1,2,7,8,12-pentadehydrocorrin-3β,7,12,17β-tetrakispropanoic acid
  • Precorrin 6X
  • Precorrin 6A
  • プレコリーン6X
  • プレコリーン6A
KEGG COMPOUND： C06320
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