基本情報
- 標準SMILES
C/C=C1\N=C(/O)CC[C@H](C(=O)O)/N=C(\O)[C@@H](C)[C@H](/C=C/C(C)=C/[C@H](C)[C@H](Cc2ccccc2)OC)/N=C(\O)[C@H](CCCNC(=N)N)/N=C(\O)C[C@H](C(=O)O)/N=C(\O)[C@H](CC(C)C)/N=C(\O)[C@@H](C)\N=C\1O- InChIKey
VDTOBYMILGRBLM-LIEPGKHHSA-N- 分子式
- C48H72N10O12
- 平均分子量
- 981.1 g/mol
- 単同位体質量
- 980.53311774
概要
[D-Asp3, (Z)-Dhb7]microcystin-LR is a peptide.
名称と識別子
- 優先名称
- (D-Asp3, (Z)-Dhb7)microcystin-LR
- IUPAC
- (2Z,5R,8S,11R,15S,18S,19S,22R)-15-[3-(diaminomethylideneamino)propyl]-2-ethylidene-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-5,19-dimethyl-8-(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid
名称と別名
[D-Asp3, (Z)-Dhb7]microcystin-LR(D-Asp3, (Z)-Dhb7)microcystin-LR(2Z,5R,8S,11R,15S,18S,19S,22R)-15-[3-(diaminomethylideneamino)propyl]-2-ethylidene-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-5,19-dimethyl-8-(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid(2Z,5R,8S,11R,15S,18S,19S,22R)-15-(3-(diaminomethylideneamino)propyl)-2-ethylidene-18-((1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl)-5,19-dimethyl-8-(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid(5R,8S,11R,15S,18S,19S,22R)-15-(3-Carbamimidamidopropyl)-2-ethylidene-3,6,9,13,16,20,25-heptahydroxy-18-((3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl)-5,19-dimethyl-8-(2-methylpropyl)-1,4,7,10,14,17,21-heptaazacyclopentacosa-1(25),3,6,9,13,16,20-heptaene-11,22-dicarboxylate(5R,8S,11R,15S,18S,19S,22R)-15-(3-Carbamimidamidopropyl)-2-ethylidene-3,6,9,13,16,20,25-heptahydroxy-18-[(3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-5,19-dimethyl-8-(2-methylpropyl)-1,4,7,10,14,17,21-heptaazacyclopentacosa-1(25),3,6,9,13,16,20-heptaene-11,22-dicarboxylate
物性
構造計算による物性
- XLogP
- 1.8
- 極性表面積
- 352 Ų
- 水素結合供与体数
- 11
- 水素結合受容体数
- 13
- 回転可能結合数
- 15
- 重原子数
- 70
- 形式電荷
- 0
- 複雑度
- 1,960
関連反応
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化合物ノート
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