记录说明
41-hydroxy-39-(3-hydroxy-2-methylidenepropyl)-4,8,10,46-tetramethyl-2,7,13,17,21,28,34,38,43,47-decaoxadecacyclo[25.24.0.0³,²².0⁶,²⁰.0⁸,¹⁸.0¹²,¹⁶.0²⁹,⁴⁸.0³³,⁴⁶.0³⁵,⁴⁴.0³⁷,⁴²]henpentaconta-24,49-dien-14-one 收自 LOTUS。关联生物包括 Gymnodinium breve。
甲藻其他公开记录
C49H72O13
41-hydroxy-39-(3-hydroxy-2-methylidenepropyl)-4,8,10,46-tetramethyl-2,7,13,17,21,28,34,38,43,47-decaoxadecacyclo[25.24.0.0³,²².0⁶,²⁰.0⁸,¹⁸.0¹²,¹⁶.0²⁹,⁴⁸.0³³,⁴⁶.0³⁵,⁴⁴.0³⁷,⁴²]henpentaconta-24,49-dien-14-one
- 分子式
- C49H72O13
- 精确质量
- 868.497292
- 平均分子量
- 869.09
- PubChem
- CID 74424711
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 868.497292。
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
C=C(CO)CC1CC(O)C2OC3CC4(C)OC5C=CCC6OC7C(C)CC8OC9(C)CC(C)CC%10OC(=O)CC%10OC9CC8OC7CC=CCC6OC5CCCC4OC3CC2O1
InChIKey
IEFXZGKZRQKMII-UHFFFAOYSA-N
CAS：这里用的两张来源表里没有。
- PubChem CID 74424711：登记号交叉引用返回为空。
- InChIKey 不在 COCONUT 2026-10 的 CSV 中。
IUPAC
41-hydroxy-39-(3-hydroxy-2-methylidenepropyl)-4,8,10,46-tetramethyl-2,7,13,17,21,28,34,38,43,47-decaoxadecacyclo[25.24.0.0³,²².0⁶,²⁰.0⁸,¹⁸.0¹²,¹⁶.0²⁹,⁴⁸.0³³,⁴⁶.0³⁵,⁴⁴.0³⁷,⁴²]henpentaconta-24,49-dien-14-one
计算描述符（不是实验测定）: XLogP 3.55 · tPSA 150 · HBD 2 · HBA 13
出处说明
- LOTUS LTS0166112。提供结构，以及该索引里照录的学名。
- PubChem CID 74424711。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 74424711：登记号交叉引用返回为空。
- InChIKey 不在 COCONUT 2026-10 的 CSV 中。
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