Chem
J-GLOBAL ID：200907031355244809   Nikkaji number：J966.387H

Precorrin 2

プレコリン2
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： C42H48N4O16
Molecular formula furigana： C42-H48-N4-O16
Molecular weight： 864.858
InChI： InChI=1S/C42H48N4O16/c1-41(17-39(59)60)23(5-9-35(51)52)29-14-27-21(11-37(55)56)19(3-7-33(47)48)25(43-27)13-26-20(4-8-34(49)50)22(12-38(57)58)28(44-26)15-31-42(2,18-40(61)62)24(6-10-36(53)54)30(46-31)16-32(41)45-29/h14-16,23-24,43-44,46H,3-13,17-18H2,1-2H3,(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)/b29-14+,30-16?,31-15-/t23-,24-,41+,42+/m1/s1
InChI key： CSWLXNNNLVVXKD-OPQWLTNHSA-N
SMILES： C[C@]1(CC(=O)O)[C@H](CCC(=O)O)C2=CC3=N/C(=C/c4[nH]c(Cc5[nH]c(/C=C/1\N2)c(CC(=O)O)c5CCC(=O)O)c(CCC(=O)O)c4CC(=O)O)/[C@@H](CCC(=O)O)[C@]3(C)CC(=O)O
Systematic name  (3)：
  • (7S,8S,12S,13S)-3,8,13,17β-テトラキス(カルボキシメチル)-8,13-ジメチル-7,8,12,13,20,24-ヘキサヒドロ-21H,23H-ポルフィリン-2,7,12,18-テトラプロパン酸
  • 3-[(4S,5S,6Z,17E,19S,20S)-10,14,19-トリス(2-カルボキシエチル)-5,9,15,20-テトラキス(カルボキシメチル)-5,20-ジメチル-21,22,23,24-テトラアザペンタシクロ[16.2.1.13,6.18,11.113,16]テトラコサ-1(21),2,6,8,10,13,15,17-オクタエン-4-イル]プロパン酸
  • 3-[(4S,5S,6Z,17E,19S,20S)-10,14,19-tris(2-carboxyethyl)-5,9,15,20-tetrakis(carboxymethyl)-5,20-dimethyl-21,22,23,24-tetraazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),2,6,8,10,13,15,17-octaen-4-yl]propanoic acid
Other name (3)：
  • (7S,8S,12S,13S)-3,8,13,17β-Tetrakis(carboxymethyl)-8,13-dimethyl-7,8,12,13,20,24-hexahydro-21H,23H-porphyrin-2,7,12,18-tetrapropanoic acid
  • プレコリン2
  • Precorrin 2
CAS registry number： 82542-92-5
KEGG COMPOUND： C02463
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