Cas no 57672-81-8 ((1alpha,2beta,4aalpha,4bbeta,6alpha,10beta)-2,6-dihydroxy-1-methyl-8-methylidenegibbane-1,4a,10-tricarboxylic acid)
57672-81-8 structure
Product Name:(1alpha,2beta,4aalpha,4bbeta,6alpha,10beta)-2,6-dihydroxy-1-methyl-8-methylidenegibbane-1,4a,10-tricarboxylic acid
CAS No:57672-81-8
MF:C20H26O8
MW:394.415647029877
CID:1606111
PubChem ID:21596346
Update Time:2024-02-29
(1alpha,2beta,4aalpha,4bbeta,6alpha,10beta)-2,6-dihydroxy-1-methyl-8-methylidenegibbane-1,4a,10-tricarboxylic acid Chemical and Physical Properties
Names and Identifiers
-
- (1alpha,2beta,4aalpha,4bbeta,6alpha,10beta)-2,6-dihydroxy-1-methyl-8-methylidenegibbane-1,4a,10-tricarboxylic acid
- gibbane-1,4a,10-tricarboxylic acid, 2,6-dihydroxy-1-methyl-8-methylene-, (1alpha,2beta,4aalpha,4bbeta,6alpha,10beta)-
- 2β,6α-Dihydroxy-1β-methyl-8-methylenegibbane-1α,4aα,10β-tricarboxylic acid
- Gibberellin A39
- Gibbane-1,4a,10-tricarboxylic acid, 2,6-dihydroxy-1-methyl-8-methylene-, (1α,2β,4aα,4bβ,6α,10β)- (9CI)
- DTXSID201116220
- 57672-81-8
- GA39
-
- Inchi： 1S/C20H26O8/c1-8-6-19-7-9(8)10(21)5-11(19)20(17(27)28)4-3-12(22)18(2,16(25)26)14(20)13(19)15(23)24/h9-14,21-22H,1,3-7H2,2H3,(H,23,24)(H,25,26)(H,27,28)/t9-,10+,11-,12+,13-,14-,18-,19+,20-/m1/s1
- InChI Key： LKLDZCIWUDJQCF-OZPHONOWSA-N
- SMILES： O([H])[C@@]1([H])C([H])([H])[C@@]2([H])[C@]3(C(=O)O[H])C([H])([H])C([H])([H])[C@@]([H])([C@](C(=O)O[H])(C([H])([H])[H])[C@@]3([H])[C@]([H])(C(=O)O[H])[C@@]32C([H])([H])C(=C([H])[H])[C@@]1([H])C3([H])[H])O[H]
Computed Properties
- Exact Mass: 394.16276778g/mol
- Monoisotopic Mass: 394.16276778g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 5
- Hydrogen Bond Acceptor Count: 8
- Heavy Atom Count: 28
- Rotatable Bond Count: 3
- Complexity: 791
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 9
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: 0.3
- Topological Polar Surface Area: 152?2
(1alpha,2beta,4aalpha,4bbeta,6alpha,10beta)-2,6-dihydroxy-1-methyl-8-methylidenegibbane-1,4a,10-tricarboxylic acid Related Literature
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Long Deng,Qian Zou,Biao Liu,Wenhui Ye,Chengfei Zhuo,Li Chen,Ze-Yuan Deng,Ya-Wei Fan,Jing Li Food Funct., 2018,9, 4234-4245
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Jason Wan Lab Chip, 2020,20, 4528-4538
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Erika A. Cobar,Paul R. Horn,Robert G. Bergman,Martin Head-Gordon Phys. Chem. Chem. Phys., 2012,14, 15328-15339
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Ji-Ping Wei Nanoscale, 2015,7, 11815-11832
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Hongxia Li,Aikifa Raza,Qiaoyu Ge,Jin-You Lu,TieJun Zhang Soft Matter, 2020,16, 6841-6849
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