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Chemistry, part 1

Content language

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Concept information

organooxygen compound > squalestatin v2

Preferred term

squalestatin v2  

Type

  • http://www.irandoc.ac.ir/onto/irandoc-meta/Concept

Broader concept

charge

  • 0

formula

  • C33H44O14

has_functional_parent

inchi

  • InChI=1S/C33H44O14/c1-6-18(2)17-30(5,43)14-13-22(34)45-25-24(36)31(15-12-19(3)23(35)20(4)16-21-10-8-7-9-11-21)46-26(27(37)38)32(44,28(39)40)33(25,47-31)29(41)42/h7-11,13-14,18,20,23-26,35-36,43-44H,3,6,12,15-17H2,1-2,4-5H3,(H,37,38)(H,39,40)(H,41,42)/b14-13+/t18?,20-,23-,24-,25-,26-,30?,31+,32-,33+/m1/s1

inchikey

  • DJSVLZFLUVMRDH-MFJOKUDUSA-N

mass

  • 664.701

monoisotopicmass

  • 664.27311

smiles

  • O=C(O[C@H]1[C@]2(O[C@@]([C@@H]1O)(O[C@@H]([C@@]2(O)C(=O)O)C(=O)O)CCC(=C)[C@@H](O)[C@@H](CC3=CC=CC=C3)C)C(=O)O)/C=C/C(O)(CC(CC)C)C

subset

  • 2_STAR

synonym EXACT

  • (1S,3S,4S,5R,6R,7R)-4,7-dihydroxy-6-[(E)-4-hydroxy-4,6-dimethyloct-2-enoyl]oxy-1-[(4S,5R)-4-hydroxy-5-methyl-3-methylidene-6-phenylhexyl]-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid

In other languages

URI

http://www.irandoc.acir/onto/irandoc/CHEBI:210027

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