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PubChem 3D

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C75H120ClN11O36

(3r,4s,5r,6r)-6-{[(2s,3s,4r,5r)-2-({1-[(1-{[1-({1-[(1-{[(1z)-1-{[1-({[(1-{[1-carboxy-3-(c-hydroxycarbonimidoyl)propyl]-c-hydroxycarbonimidoyl}-2-{[(2r,3s,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propyl)(methyl)carbamoyl]methyl}-c-hydroxycarbonimidoyl)-3-(c-hydroxycarbonimidoyl)propyl]-c-hydroxycarbonimidoyl}prop-1-en-1-yl]-c-hydroxycarbonimidoyl}-2-hydroxy-2-(4-hydroxyphenyl)ethyl)-c-hydroxycarbonimidoyl]-2-hydroxypropyl}-c-hydroxycarbonimidoyl)-2-hydroxypropyl]-c-hydroxycarbonimidoyl}-2-hydroxypropyl)-c-hydroxycarbonimidoyl]-12-chloro-1-hydroxypentadecan-2-yl}oxy)-3,5-dihydroxyoxan-4-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

分子式
C75H120ClN11O36
精确质量
1785.758597
平均分子量
1787.26
PubChem
CID 163192108

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 1785.758597。

记录说明

(3r,4s,5r,6r)-6-{[(2s,3s,4r,5r)-2-({1-[(1-{[1-({1-[(1-{[(1z)-1-{[1-({[(1-{[1-carboxy-3-(c-hydroxycarbonimidoyl)propyl]-c-hydroxycarbonimidoyl}-2-{[(2r,3s,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propyl)(methyl)carbamoyl]methyl}-c-hydroxycarbonimidoyl)-3-(c-hydroxycarbonimidoyl)propyl]-c-hydroxycarbonimidoyl}prop-1-en-1-yl]-c-hydroxycarbonimidoyl}-2-hydroxy-2-(4-hydroxyphenyl)ethyl)-c-hydroxycarbonimidoyl]-2-hydroxypropyl}-c-hydroxycarbonimidoyl)-2-hydroxypropyl]-c-hydroxycarbonimidoyl}-2-hydroxypropyl)-c-hydroxycarbonimidoyl]-12-chloro-1-hydroxypentadecan-2-yl}oxy)-3,5-dihydroxyoxan-4-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid 收自 LOTUS。关联生物包括 Anabaena cylindrica。

标识符

SMILES

C/C=C(\N=C(O)C(N=C(O)C(N=C(O)C(N=C(O)C(N=C(O)C(O)C(CCCCCCCCCC(Cl)CCC)O[C@@H]1OC[C@@H](O)[C@@H](O[C@@H]2OC(C(=O)O)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O)C(C)O)C(C)O)C(C)O)C(O)c1ccc(O)cc1)C(O)=NC(CCC(=N)O)C(O)=NCC(=O)N(C)C(C(O)=NC(CCC(=N)O)C(=O)O)C(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O

InChIKey

MZBSSWIGTROORG-ZEFZRISRSA-N

CAS：这里用的两张来源表里没有。

  • PubChem CID 163192108：登记号交叉引用返回为空。
  • InChIKey 不在 COCONUT 2026-10 的 CSV 中。

IUPAC

(3R,4S,5R,6R)-6-{[(2S,3S,4R,5R)-2-({1-[(1-{[1-({1-[(1-{[(1Z)-1-{[1-({[(1-{[1-carboxy-3-(C-hydroxycarbonimidoyl)propyl]-C-hydroxycarbonimidoyl}-2-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propyl)(methyl)carbamoyl]methyl}-C-hydroxycarbonimidoyl)-3-(C-hydroxycarbonimidoyl)propyl]-C-hydroxycarbonimidoyl}prop-1-en-1-yl]-C-hydroxycarbonimidoyl}-2-hydroxy-2-(4-hydroxyphenyl)ethyl)-C-hydroxycarbonimidoyl]-2-hydroxypropyl}-C-hydroxycarbonimidoyl)-2-hydroxypropyl]-C-hydroxycarbonimidoyl}-2-hydroxypropyl)-C-hydroxycarbonimidoyl]-12-chloro-1-hydroxypentadecan-2-yl}oxy)-3,5-dihydroxyoxan-4-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

计算描述符（不是实验测定）: XLogP -3.02 · tPSA 803 · HBD 29 · HBA 46

LOTUS LTS0036662PubChem 163192108DOI 10.1021/NP401020A

出处说明

  • LOTUS LTS0036662。提供结构，以及该索引里照录的学名。
  • PubChem CID 163192108。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 163192108：登记号交叉引用返回为空。
  • InChIKey 不在 COCONUT 2026-10 的 CSV 中。

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