141663-36-7 (微囊藻毒素LA,4-D-b-天冬氨酸-5-[N6-(氨基亚甲基)-L-赖氨酸]-6-[(2S,3S,4E,6E,8S,9S)-9-(乙酰氧基)-3-氨基-2,6,8-三甲基-10-苯基-4,6-癸二烯酸]-(9CI),Microcystin LA, 4-D-b-asparticacid-5-[N6-(aminoiminomethyl)-L-lysine]-6-[(2S,3S,4E,6E,8S,9S)-9-(acetyloxy)-3-amino-2,6,8-trimethyl-10-phenyl-4,6-decadienoicacid]- (9CI))

CAS号:
141663-36-7
中文名称:
微囊藻毒素LA,4-D-b-天冬氨酸-5-[N6-(氨基亚甲基)-L-赖氨酸]-6-[(2S,3S,4E,6E,8S,9S)-9-(乙酰氧基)-3-氨基-2,6,8-三甲基-10-苯基-4,6-癸二烯酸]-(9CI)
英文名称:
Microcystin LA, 4-D-b-asparticacid-5-[N6-(aminoiminomethyl)-L-lysine]-6-[(2S,3S,4E,6E,8S,9S)-9-(acetyloxy)-3-amino-2,6,8-trimethyl-10-phenyl-4,6-decadienoicacid]- (9CI)
分子式:
C50H74N10O13
分子量:
1023.18177270889

微囊藻毒素LA,4-D-b-天冬氨酸-5-[N6-(氨基亚甲基)-L-赖氨酸]-6-[(2S,3S,4E,6E,8S,9S)-9-(乙酰氧基)-3-氨基-2,6,8-三甲基-10-苯基-4,6-癸二烯酸]-(9CI)(141663-36-7)名称与标识符

名称

英文别名:
Microcystin LA, 4-D-b-asparticacid-5-[N6-(aminoiminomethyl)-L-lysine]-6-[(2S,3S,4E,6E,8S,9S)-9-(acetyloxy)-3-amino-2,6,8-trimethyl-10-phenyl-4,6-decadienoicacid]- (9CI);(5R,8S,11R,15S,18S,19S,22R)-18-[(1E,3E,5S,6S)-6-acetyloxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-15-[4-(diaminomethylideneamino)butyl]-1,5,19-trimethyl-2-methylidene-8-(2-methylpropyl)-3,6,9,13,16,20,;Microcystin LA, 4-D-b-asparticacid-5-[N6-(aminoiminomethyl)-L-lysine]-6-[(2S,3S,4E,6E,8S,9S)-9-(acetyloxy)-3-amino-2,6,8-trim;Microcystin LA, 4-D-b-asparticacid-5-[N6-(aminoiminomethyl)-L-lysine]-6-[(2S,3S,4E,6E,8S,9S)-9...;(Asp(3)-admaadda(5))microcystin-lhar;4-D-beta-Aspartic acid-5-(N6-(aminoiminomethyl)-L-lysin)-6-((2S,4E,6E,8S,9S)-9-(acetyloxy)-4,5,6,7-tetradehydro-2,6,8-trimethyl-10-phenyl-L-3-aminodecanoic acid)cyanoginosin LA;A-Admaadda-M-lhar;Cyanoginosin LA, 4-D-beta-aspartic acid-5-(N6-(aminoiminomethyl)-L-lysin)-6-((2S,4E,6E,8S,9S)-9-(acetyloxy)-4,5,6,7-tetradehydro-2,6,8-trimethyl-10-phenyl-L-3-aminodecanoic acid)-;[D-Asp3,ADMAdda5]MC-LHar;(5R,8S,11R,15S,18S,19S,22R)-18-[(1E,3E,5S,6S)-6-acetyloxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-15-[4-(diaminomethylideneamino)butyl]-1,5,19-trimethyl-2-methylidene-8-(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid;141663-36-7;CHEBI:214242;NS00114452;DTXSID401046168;

标识符

InChIKey:
WJEBNDAWEAQNLR-KDMHZOGOSA-N
Inchi:
1S/C50H74N10O13/c1-27(2)23-38-47(68)59-39(49(71)72)26-41(62)55-36(17-13-14-22-53-50(51)52)46(67)56-35(19-18-28(3)24-29(4)40(73-33(8)61)25-34-15-11-10-12-16-34)30(5)43(64)57-37(48(69)70)20-21-42(63)60(9)32(7)45(66)54-31(6)44(65)58-38/h10-12,15-16,18-19,24,27,29-31,35-40H,7,13-14,17,20-23,25-26H2,1-6,8-9H3,(H,54,66)(H,55,62)(H,56,67)(H,57,64)(H,58,65)(H,59,68)(H,69,70)(H,71,72)(H4,51,52,53)/b19-18+,28-24+/t29-,30-,31+,35-,36-,37+,38-,39+,40-/m0/s1
SMILES:
O(C(C)=O)[C@@H](CC1C=CC=CC=1)[C@@H](C)/C=C(\C)/C=C/[C@H]1[C@H](C)C(N[C@@H](C(=O)O)CCC(N(C)C(=C)C(N[C@H](C)C(N[C@H](C(N[C@@H](C(=O)O)CC(N[C@H](C(N1)=O)CCCC/N=C(\N)/N)=O)=O)CC(C)C)=O)=O)=O)=O

微囊藻毒素LA,4-D-b-天冬氨酸-5-[N6-(氨基亚甲基)-L-赖氨酸]-6-[(2S,3S,4E,6E,8S,9S)-9-(乙酰氧基)-3-氨基-2,6,8-三甲基-10-苯基-4,6-癸二烯酸]-(9CI)(141663-36-7)物化性质

计算特性

  • 精确分子量 : 1022.54368245g/mol
  • 氢键供体数量 : 10
  • 氢键受体数量 : 14
  • 可旋转化学键数量 : 17
  • 同位素质量 : 1022.54368245g/mol
  • 重原子数量 : 73
  • 复杂度 : 2080
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 9
  • 不确定原子立构中心数量 : 0
  • 确定化学键立构中心数量 : 2
  • 不确定化学键立构中心数量 : 0
  • 共价键单元数量 : 1
  • 疏水参数计算参考值(XlogP) : 2.1
  • 互变异构体数量 : 1001
  • 表面电荷 : 0
  • 拓扑分子极性表面积 : 360Ų