藻录
0
蓝藻
PubChem 3D

PubChem BioAssayChEMBL

蓝藻肽类公开记录

C92H138N24O27

[(3s,9s,15s,21s,24s,27s,30s,33s,36s,39s,48s,51s,54s,57s,62as)-30-(4-aminobutyl)-48-[(2s)-butan-2-yl]-1,4,7,10,13,16,19,22,25,28,31,34,37,40,43,46,49,52,55-nonadecahydroxy-9-(c-hydroxycarbonimidoylmethyl)-15,39-bis[(1r)-1-hydroxyethyl]-51,57-bis(hydroxymethyl)-3,27-bis(1h-indol-3-ylmethyl)-54-methyl-21,33,36-tris(2-methylpropyl)-58-oxo-3h,6h,9h,12h,15h,18h,21h,24h,27h,30h,33h,36h,39h,42h,45h,48h,51h,54h,57h,60h,61h,62h,62ah-pyrrolo[1,2-a]1,4,7,10,13,16,19,22,25,28,31,34,37,40,43,46,49,52,55,58-icosaazacyclohexacontan-24-yl]acetic acid

分子式
C92H138N24O27
精确质量
2011.016325
平均分子量
2012.23
PubChem
CID 146684861

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 2011.016325。

记录说明

[(3s,9s,15s,21s,24s,27s,30s,33s,36s,39s,48s,51s,54s,57s,62as)-30-(4-aminobutyl)-48-[(2s)-butan-2-yl]-1,4,7,10,13,16,19,22,25,28,31,34,37,40,43,46,49,52,55-nonadecahydroxy-9-(c-hydroxycarbonimidoylmethyl)-15,39-bis[(1r)-1-hydroxyethyl]-51,57-bis(hydroxymethyl)-3,27-bis(1h-indol-3-ylmethyl)-54-methyl-21,33,36-tris(2-methylpropyl)-58-oxo-3h,6h,9h,12h,15h,18h,21h,24h,27h,30h,33h,36h,39h,42h,45h,48h,51h,54h,57h,60h,61h,62h,62ah-pyrrolo[1,2-a]1,4,7,10,13,16,19,22,25,28,31,34,37,40,43,46,49,52,55,58-icosaazacyclohexacontan-24-yl]acetic acid 收自 LOTUS、COCONUT、NP Atlas。关联生物包括 Anabaena、Anabaena sp. 90。来源库给出的结构类是「Depsipeptides|Cyclic peptides」。

标识符

SMILES

CC[C@H](C)[C@@H]1N=C(O)CN=C(O)CN=C(O)[C@H]([C@@H](C)O)N=C(O)[C@H](CC(C)C)N=C(O)[C@H](CC(C)C)N=C(O)[C@H](CCCCN)N=C(O)[C@H](Cc2c[nH]c3ccccc23)N=C(O)[C@H](CC(=O)O)N=C(O)[C@H](CC(C)C)N=C(O)CN=C(O)[C@H]([C@@H](C)O)N=C(O)CN=C(O)[C@H](CC(=N)O)N=C(O)CN=C(O)[C@H](Cc2c[nH]c3ccccc23)N=C(O)[C@@H]2CCCN2C(=O)[C@H](CO)N=C(O)[C@H](C)N=C(O)[C@H](CO)N=C1O

InChIKey

FWBODVUADDDRLQ-MLSYFBHISA-N

CAS：这里用的两张来源表里没有。

  • PubChem CID 146684861：登记号交叉引用返回为空。
  • 在 COCONUT 2026-10 的 CSV 中，cas 列为空。

IUPAC

2-[(3S,9S,15S,21S,24S,27S,30S,33S,36S,39S,48S,51S,54S,57S,62aS)-30-(4-aminobutyl)-48-[(2S)-butan-2-yl]-1,4,7,10,13,16,19,22,25,28,31,34,37,40,43,46,49,52,55-nonadecahydroxy-9-[(C-hydroxycarbonimidoyl)methyl]-15,39-bis[(1R)-1-hydroxyethyl]-51,57-bis(hydroxymethyl)-3,27-bis[(1H-indol-3-yl)methyl]-54-methyl-21,33,36-tris(2-methylpropyl)-58-oxo-3H,6H,9H,12H,15H,18H,21H,24H,27H,30H,33H,36H,39H,42H,45H,48H,51H,54H,57H,58H,60H,61H,62H,62aH-pyrrolo[1,2-a]1,4,7,10,13,16,19,22,25,28,31,34,37,40,43,46,49,52,55,58-icosaazacyclohexacontan-24-yl]acetic acid

计算描述符（不是实验测定）: XLogP -0.31 · tPSA 859 · HBD 29 · HBA 49 · 原始分类 Depsipeptides|Cyclic peptides

LOTUS LTS0233454PubChem 146684861COCONUT CNP0428920.1NP Atlas NPA028844DOI 10.1128/AEM.01061-09

出处说明

  • LOTUS LTS0233454。提供结构，以及该索引里照录的学名。
  • PubChem CID 146684861。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 CNP0428920.1，2026-10 公开 CSV。提供结构和照录的学名。cas 列按完整 InChIKey 对照。
  • NP Atlas NPA028844。公开蓝藻切片中的条目。
  • PubChem CID 146684861：登记号交叉引用返回为空。
  • 在 COCONUT 2026-10 的 CSV 中，cas 列为空。

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