藻录
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甲藻
PubChem 3D

PubChem BioAssayChEMBL

甲藻聚酮公开记录

C127H219N3O53

(2s,5r,6e,8r,9s)-10-[(2r,3r,4r,5s,6r)-6-[(1s,2r,3s,5r)-12-[(1r,3s,5s,7r)-5-[(8s)-9-[(2s,4r,5r,6s)-6-[(2s,3s,4e,6s,9r,10r)-10-[(2s,4r,5s,6r)-6-[(2r,3r)-4-[(2r,3s,4r,5r,6s)-6-[(2s,3z,5e,8r,9s,10r,12z,17s,18r,19r,20r)-21-[(2r,3r,4r,5s,6r)-6-[(1z,3r,4r)-5-[(1s,3r,5r,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]-4,5,6-trihydroxyoxan-2-yl]-8,9-dihydroxynonyl]-1,3-dimethyl-6,8-dioxabicyclo[3.2.1]octan-7-yl]-1,2,3,5-tetrahydroxydodecyl]-3,4,5-trihydroxyoxan-2-yl]-2,5,8,9-tetrahydroxy-n-[(1e)-2-[(3-hydroxypropyl)-c-hydroxycarbonimidoyl]eth-1-en-1-yl]-7-methyldec-6-enimidic acid

分子式
C127H219N3O53
精确质量
2634.453379
平均分子量
2636.09
PubChem
CID 56928159

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 2634.453379。

记录说明

(2s,5r,6e,8r,9s)-10-[(2r,3r,4r,5s,6r)-6-[(1s,2r,3s,5r)-12-[(1r,3s,5s,7r)-5-[(8s)-9-[(2s,4r,5r,6s)-6-[(2s,3s,4e,6s,9r,10r)-10-[(2s,4r,5s,6r)-6-[(2r,3r)-4-[(2r,3s,4r,5r,6s)-6-[(2s,3z,5e,8r,9s,10r,12z,17s,18r,19r,20r)-21-[(2r,3r,4r,5s,6r)-6-[(1z,3r,4r)-5-[(1s,3r,5r,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]-4,5,6-trihydroxyoxan-2-yl]-8,9-dihydroxynonyl]-1,3-dimethyl-6,8-dioxabicyclo[3.2.1]octan-7-yl]-1,2,3,5-tetrahydroxydodecyl]-3,4,5-trihydroxyoxan-2-yl]-2,5,8,9-tetrahydroxy-n-[(1e)-2-[(3-hydroxypropyl)-c-hydroxycarbonimidoyl]eth-1-en-1-yl]-7-methyldec-6-enimidic acid 收自 LOTUS、COCONUT。关联生物包括 Ostreopsis siamensis。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@@H](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]2O[C@H]([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(O)[C@@H](O)CCCCCCC[C@@]45C[C@@H](C)C[C@@](C)(O4)[C@@H](CCCCCCC[C@@H](O)C[C@H](O)[C@@H](O)[C@H](O)[C@H]4O[C@H](C[C@H](O)[C@H](O)/C(C)=C/[C@H](O)CC[C@H](O)C(O)=N/C=C/C(O)=NCCCO)[C@H](O)[C@@H](O)[C@@H]4O)O5)C[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

QJZSVGZHSZCZHY-YNRYLGGCSA-N

CAS

  • 仅 PubChem 的 CAS 栏：163648-25-7。两边都保留。
  • 在 COCONUT 2026-10 的 CSV 中，cas 列为空。

IUPAC

(2S,5R,6E,8R,9S)-10-[(2R,3R,4R,5S,6R)-6-[(1S,2R,3S,5R)-12-[(1R,3S,5S,7R)-5-[(8S)-9-[(2S,4R,5R,6S)-6-[(2S,3S,4E,6S,9R,10R)-10-[(2S,4R,5S,6R)-6-[(2R,3R)-4-[(2R,3S,4R,5R,6S)-6-[(2S,3Z,5E,8R,9S,10R,12Z,17S,18R,19R,20R)-21-[(2R,3R,4R,5S,6R)-6-[(1Z,3R,4R)-5-[(1S,3R,5R,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]-4,5,6-trihydroxyoxan-2-yl]-8,9-dihydroxynonyl]-1,3-dimethyl-6,8-dioxabicyclo[3.2.1]octan-7-yl]-1,2,3,5-tetrahydroxydodecyl]-3,4,5-trihydroxyoxan-2-yl]-2,5,8,9-tetrahydroxy-N-[(1E)-2-[(3-hydroxypropyl)-C-hydroxycarbonimidoyl]eth-1-en-1-yl]-7-methyldec-6-enimidic acid

计算描述符（不是实验测定）: XLogP -5.37 · tPSA 1013 · HBD 44 · HBA 56 · 原始分类 Open-chain polyketides

LOTUS LTS0044740PubChem 56928159COCONUT CNP0354973.4LOTUS QJZSVGZHSZCZHY-YNRYLGGCSA-NDOI 10.1021/JA00124A034

出处说明

  • LOTUS LTS0044740。提供结构，以及该索引里照录的学名。
  • PubChem CID 56928159。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。
  • COCONUT CNP0354973.4，2026-10 公开 CSV。提供结构和照录的学名。cas 列按完整 InChIKey 对照。
  • LOTUS QJZSVGZHSZCZHY-YNRYLGGCSA-N。提供结构，以及该索引里照录的学名。
  • 仅 PubChem 的 CAS 栏：163648-25-7。两边都保留。
  • 在 COCONUT 2026-10 的 CSV 中，cas 列为空。

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