C46H62ClN9O13
质量核对：来源记录的单同位素质量与分子式一致（≤ 10 ppm）。 由分子式计算 983.415561。
(2r)-n-[(2r,5r,8r,11r,12r,15s,18r,21s)-2-benzyl-5-[(3-chloro-4-hydroxyphenyl)methyl]-6,13,16,21-tetrahydroxy-8-[2-(c-hydroxycarbonimidoyl)ethyl]-4,11-dimethyl-3,9,22-trioxo-15-(sec-butyl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosa-6,13,16-trien-12-yl]-2-[(1-hydroxyethylidene)amino]pentanediimidic acid 收自 LOTUS、COCONUT、NP Atlas。关联生物包括 Microcystis wesenbergii、Microcystis wesenbergii ex、Microcystis cf. wesenbergii NIVA-CYA 172/5。来源库给出的结构类是「Cyanopeptolins|Cyclic peptides」。
学名照录来源库原文，不是重新做的分类鉴定。
SMILES
CCC(C)[C@@H]1N=C(O)[C@H](N=C(O)[C@@H](CCC(=N)O)N=C(C)O)[C@@H](C)OC(=O)[C@@H](CCC(=N)O)N=C(O)[C@@H](Cc2ccc(O)c(Cl)c2)N(C)C(=O)[C@@H](Cc2ccccc2)N2C(=O)[C@@H](CC[C@@H]2O)N=C1O
InChIKey
MIEZZLJEMSUAQB-XUOGWIEFSA-N
IUPAC
(2R)-N-[(2R,5R,8R,11R,12R,15S,18R,21S)-2-benzyl-15-(butan-2-yl)-5-[(3-chloro-4-hydroxyphenyl)methyl]-6,13,16,21-tetrahydroxy-8-[2-(C-hydroxycarbonimidoyl)ethyl]-4,11-dimethyl-3,9,22-trioxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosa-6,13,16-trien-12-yl]-2-[(1-hydroxyethylidene)amino]pentanediimidic acid
计算描述符（不是实验测定）: XLogP 2.78 · tPSA 358 · HBD 11 · HBA 21 · 原始分类 Cyanopeptolins|Cyclic peptides