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蓝藻
PubChem 3D

PubChem BioAssayChEMBL

蓝藻肽类公开记录

C89H115N17O26

2-{[hydroxy({2,5,8,13,20,29,32,39,42-nonahydroxy-38-[(1-hydroxy-2-{[hydroxy(1-{2-[(1-hydroxyethylidene)amino]-3-(4-hydroxyphenyl)propanoyl}pyrrolidin-2-yl)methylidene]amino}-4-(c-hydroxycarbonimidoyl)butylidene)amino]-31-(hydroxymethyl)-22-[(4-hydroxyphenyl)methyl]-4-(1h-indol-3-ylmethyl)-7-(3-methoxy-3-oxopropyl)-37-methyl-41-(2-methylpropyl)-23,35-dioxo-36-oxa-3,6,9,14,21,24,30,33,40,43-decaazatricyclo[17.14.10.0²⁴,²⁸]tritetraconta-2,5,8,13,20,29,32,39,42-nonaen-10-yl})methylidene]amino}-3-(4-hydroxyphenyl)propanoic acid

分子式
C89H115N17O26
精确质量
1837.819917
平均分子量
1838.97
PubChem
CID 162881497

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 1837.819917。

记录说明

2-{[hydroxy({2,5,8,13,20,29,32,39,42-nonahydroxy-38-[(1-hydroxy-2-{[hydroxy(1-{2-[(1-hydroxyethylidene)amino]-3-(4-hydroxyphenyl)propanoyl}pyrrolidin-2-yl)methylidene]amino}-4-(c-hydroxycarbonimidoyl)butylidene)amino]-31-(hydroxymethyl)-22-[(4-hydroxyphenyl)methyl]-4-(1h-indol-3-ylmethyl)-7-(3-methoxy-3-oxopropyl)-37-methyl-41-(2-methylpropyl)-23,35-dioxo-36-oxa-3,6,9,14,21,24,30,33,40,43-decaazatricyclo[17.14.10.0²⁴,²⁸]tritetraconta-2,5,8,13,20,29,32,39,42-nonaen-10-yl})methylidene]amino}-3-(4-hydroxyphenyl)propanoic acid 收自 LOTUS。关联生物包括 Nostoc minutum。来源库给出的结构类是「RiPPs|Cyclic peptides」。

来源

学名照录来源库原文，不是重新做的分类鉴定。

标识符

SMILES

COC(=O)CCC1N=C(O)C(Cc2c[nH]c3ccccc23)N=C(O)C2CC(=O)OC(C)C(N=C(O)C(CCC(=N)O)N=C(O)C3CCCN3C(=O)C(Cc3ccc(O)cc3)N=C(C)O)C(O)=NC(CC(C)C)C(O)=NC(CCCCN=C(O)CCC(C(O)=NC(Cc3ccc(O)cc3)C(=O)O)N=C1O)C(O)=NC(Cc1ccc(O)cc1)C(=O)N1CCCC1C(O)=NC(CO)C(O)=N2

InChIKey

UGNBQCBVWHMOCX-UHFFFAOYSA-N

CAS：这里用的两张来源表里没有。

  • PubChem CID 162881497：登记号交叉引用返回为空。
  • InChIKey 不在 COCONUT 2026-10 的 CSV 中。

IUPAC

2-{[hydroxy({2,5,8,13,20,29,32,39,42-nonahydroxy-38-[(1-hydroxy-2-{[hydroxy(1-{2-[(1-hydroxyethylidene)amino]-3-(4-hydroxyphenyl)propanoyl}pyrrolidin-2-yl)methylidene]amino}-4-(C-hydroxycarbonimidoyl)butylidene)amino]-31-(hydroxymethyl)-22-[(4-hydroxyphenyl)methyl]-4-[(1H-indol-3-yl)methyl]-7-(3-methoxy-3-oxopropyl)-37-methyl-41-(2-methylpropyl)-23,35-dioxo-36-oxa-3,6,9,14,21,24,30,33,40,43-decaazatricyclo[17.14.10.0²⁴,²⁸]tritetraconta-2,5,8,13,20,29,32,39,42-nonaen-10-yl})methylidene]amino}-3-(4-hydroxyphenyl)propanoic acid

计算描述符（不是实验测定）: XLogP 2.77 · tPSA 695 · HBD 21 · HBA 39 · 原始分类 RiPPs|Cyclic peptides

LOTUS LTS0098059PubChem 162881497DOI 10.1016/S0031-9422(97)00131-3

出处说明

  • LOTUS LTS0098059。提供结构，以及该索引里照录的学名。
  • PubChem CID 162881497。提供化合物编号。登记号只取登记号交叉引用，不从名称推断。
  • PubChem CID 162881497：登记号交叉引用返回为空。
  • InChIKey 不在 COCONUT 2026-10 的 CSV 中。

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