蓝藻
PubChem 3D

PubChem BioAssayChEMBL

蓝藻聚酮公开记录

C129H223N3O54

(2s,3r,5r,6e,8r,9s)-10-[(2r,3r,4s,5s)-6-[(1s,3s,4r,5r,11s)-12-[(1r,3s,5s,7r)-5-[(8s)-9-[(2r,3r,4s,5r,6s)-6-[(2s,3s,4e,6s,9r,10r)-10-[(4r,5s,6r)-6-[(2r,3r)-4-[(2r,3s,4s,5r,6s)-6-[(2s,3z,5e,8r,10r,12z,17s,18r,19r,20r)-21-[(2r,3r,4s,5s,6r)-6-[(1z,3r,4r)-5-[(1s,3r,5s,7r)-7-{2-[(2r,3r,5s)-5-(aminomethyl)-3-hydroxyoxolan-2-yl]ethyl}-2,6-dioxabicyclo[3.2.1]octan-3-yl]-3,4-dihydroxypent-1-en-1-yl]-3,4,5-trihydroxyoxan-2-yl]-2,8,9,10,17,18,19-heptahydroxy-20-methyl-14-methylidenehenicosa-3,5,12-trien-1-yl]-3,4,5-trihydroxyoxan-2-yl]-2,3-dihydroxybutyl]-4,5-dihydroxyoxan-2-yl]-2,6,9,10-tetrahydroxy-3-methyldec-4-en-1-yl]-3,4,5,6-tetrahydroxyoxan-2-yl]-8-hydroxynonyl]-1,3-dimethyl-6,8-dioxabicyclo[3.2.1]octan-7-yl]-1,2,3,4,5-pentahydroxy-11-methyldodecyl]-3,4,5-trihydroxyoxan-2-yl]-2,5,8,9-tetrahydroxy-n-[(1z)-2-[(3-hydroxypropyl)-c-hydroxycarbonimidoyl]eth-1-en-1-yl]-3,7-dimethyldec-6-enimidic acid

分子式
C129H223N3O54
精确质量
2678.479594
平均分子量
2680.14
PubChem
CID 129628782

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 2678.479594。

记录说明

(2s,3r,5r,6e,8r,9s)-10-[(2r,3r,4s,5s)-6-[(1s,3s,4r,5r,11s)-12-[(1r,3s,5s,7r)-5-[(8s)-9-[(2r,3r,4s,5r,6s)-6-[(2s,3s,4e,6s,9r,10r)-10-[(4r,5s,6r)-6-[(2r,3r)-4-[(2r,3s,4s,5r,6s)-6-[(2s,3z,5e,8r,10r,12z,17s,18r,19r,20r)-21-[(2r,3r,4s,5s,6r)-6-[(1z,3r,4r)-5-[(1s,3r,5s,7r)-7-{2-[(2r,3r,5s)-5-(aminomethyl)-3-hydroxyoxolan-2-yl]ethyl}-2,6-dioxabicyclo[3.2.1]octan-3-yl]-3,4-dihydroxypent-1-en-1-yl]-3,4,5-trihydroxyoxan-2-yl]-2,8,9,10,17,18,19-heptahydroxy-20-methyl-14-methylidenehenicosa-3,5,12-trien-1-yl]-3,4,5-trihydroxyoxan-2-yl]-2,3-dihydroxybutyl]-4,5-dihydroxyoxan-2-yl]-2,6,9,10-tetrahydroxy-3-methyldec-4-en-1-yl]-3,4,5,6-tetrahydroxyoxan-2-yl]-8-hydroxynonyl]-1,3-dimethyl-6,8-dioxabicyclo[3.2.1]octan-7-yl]-1,2,3,4,5-pentahydroxy-11-methyldodecyl]-3,4,5-trihydroxyoxan-2-yl]-2,5,8,9-tetrahydroxy-n-[(1z)-2-[(3-hydroxypropyl)-c-hydroxycarbonimidoyl]eth-1-en-1-yl]-3,7-dimethyldec-6-enimidic acid 收自 LOTUS。关联生物包括 Oscillatoria、Trichodesmium。来源库给出的结构类是「Open-chain polyketides」。

标识符

SMILES

C=C(/C=C\C[C@@H](O)C(O)[C@H](O)C/C=C/C=C\[C@@H](O)C[C@@H]1O[C@H](C[C@@H](O)[C@H](O)C[C@H]2OC([C@H](O)[C@H](O)CC[C@H](O)/C=C/[C@H](C)[C@@H](O)C[C@]3(O)O[C@H](C[C@@H](O)CCCCCCC[C@@]45C[C@@H](C)C[C@@](C)(O4)[C@@H](C[C@@H](C)CCCCC[C@@H](O)[C@@H](O)[C@H](O)C(O)[C@H](O)C4O[C@H](C[C@H](O)[C@H](O)/C(C)=C/[C@H](O)C[C@@H](C)[C@H](O)C(O)=N/C=C\C(O)=NCCCO)[C@H](O)[C@H](O)[C@@H]4O)O5)[C@H](O)[C@H](O)[C@H]3O)C[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@H]1O)CC[C@H](O)[C@@H](O)[C@H](O)[C@H](C)C[C@H]1O[C@H](/C=C\[C@@H](O)[C@H](O)C[C@@H]2C[C@H]3C[C@H](O2)[C@@H](CC[C@H]2O[C@H](CN)C[C@H]2O)O3)[C@@H](O)[C@@H](O)[C@H]1O

InChIKey

CWODDUGJZSCNGB-YVYNORSQSA-N

CAS:这里用的两张来源表里没有。

  • PubChem CID 129628782:登记号交叉引用返回为空。
  • InChIKey 不在 COCONUT 2026-10 的 CSV 中。

IUPAC

(2S,3R,5R,6E,8R,9S)-10-[(2R,3R,4S,5S)-6-[(1S,3S,4R,5R,11S)-12-[(1R,3S,5S,7R)-5-[(8S)-9-[(2R,3R,4S,5R,6S)-6-[(2S,3S,4E,6S,9R,10R)-10-[(4R,5S,6R)-6-[(2R,3R)-4-[(2R,3S,4S,5R,6S)-6-[(2S,3Z,5E,8R,10R,12Z,17S,18R,19R,20R)-21-[(2R,3R,4S,5S,6R)-6-[(1Z,3R,4R)-5-[(1S,3R,5S,7R)-7-{2-[(2R,3R,5S)-5-(aminomethyl)-3-hydroxyoxolan-2-yl]ethyl}-2,6-dioxabicyclo[3.2.1]octan-3-yl]-3,4-dihydroxypent-1-en-1-yl]-3,4,5-trihydroxyoxan-2-yl]-2,8,9,10,17,18,19-heptahydroxy-20-methyl-14-methylidenehenicosa-3,5,12-trien-1-yl]-3,4,5-trihydroxyoxan-2-yl]-2,3-dihydroxybutyl]-4,5-dihydroxyoxan-2-yl]-2,6,9,10-tetrahydroxy-3-methyldec-4-en-1-yl]-3,4,5,6-tetrahydroxyoxan-2-yl]-8-hydroxynonyl]-1,3-dimethyl-6,8-dioxabicyclo[3.2.1]octan-7-yl]-1,2,3,4,5-pentahydroxy-11-methyldodecyl]-3,4,5-trihydroxyoxan-2-yl]-2,5,8,9-tetrahydroxy-N-[(1Z)-2-[(3-hydroxypropyl)-C-hydroxycarbonimidoyl]eth-1-en-1-yl]-3,7-dimethyldec-6-enimidic acid

计算描述符(不是实验测定): XLogP -5.16 · tPSA 1033 · HBD 45 · HBA 57 · 原始分类 Open-chain polyketides

出处说明

  • LOTUS LTS0114703。提供结构,以及该索引里照录的学名。
  • PubChem CID 129628782。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 129628782:登记号交叉引用返回为空。
  • InChIKey 不在 COCONUT 2026-10 的 CSV 中。

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