Chem
J-GLOBAL ID：200907016538163833   Nikkaji number：J2.763.145B

Precorrin 4

プレコリン4
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： C44H52N4O17
Molecular formula furigana： C44-H52-N4-O17
Molecular weight： 908.911
InChI： InChI=1S/C44H52N4O17/c1-20(49)44-40-25(14-37(60)61)41(2,12-11-35(56)57)30(47-40)16-27-21(5-8-32(50)51)22(13-36(58)59)26(45-27)15-28-23(6-9-33(52)53)42(3,18-38(62)63)31(46-28)17-29(48-44)24(7-10-34(54)55)43(44,4)19-39(64)65/h17,24,45,48H,5-16,18-19H2,1-4H3,(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)(H,64,65)/b29-17-/t24-,41-,42+,43+,44?/m1/s1
InChI key： IOBDBIPWYQGVMM-VLMJWMIZSA-N
SMILES： CC(=O)C12N/C(=C\C3=NC(=C(CCC(=O)O)[C@]3(C)CC(=O)O)Cc3[nH]c(CC4=NC1=C(CC(=O)O)[C@@]4(C)CCC(=O)O)c(CCC(=O)O)c3CC(=O)O)/[C@@H](CCC(=O)O)[C@]2(C)CC(=O)O
Systematic name  (3)：
  • 1-アセチル-2β,7β,12,18-テトラキス(カルボキシメチル)-2,7,17-トリメチル-22-デヒドロ-1,2,3,7,10,15,17-ヘプタヒドロコロール-3α,8,13,17α-テトラプロパン酸
  • 3-[(3S,4S,5Z,8S,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)-3,8,18-トリメチル-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),9,12,14,17(20)-ヘプタエン-4-イル]プロパン酸
  • 3-[(3S,4S,5Z,8S,18R)-2-acetyl-9,14,18-tris(2-carboxyethyl)-3,8,13,19-tetrakis(carboxymethyl)-3,8,18-trimethyl-20,21,22,23-tetraazapentacyclo[15.2.1.12,5.17,10.112,15]tricosa-1(19),5,7(22),9,12,14,17(20)-heptaen-4-yl]propanoic acid
Other name (3)：
  • 1-Acetyl-2β,7β,12,18-tetrakis(carboxymethyl)-2,7,17-trimethyl-22-dehydro-1,2,3,7,10,15,17-heptahydrocorrole-3α,8,13,17α-tetrapropanoic acid
  • Precorrin 4
  • プレコリン4
KEGG COMPOUND： C06407
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