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Chemistry, part 1

Content language

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Concept information

organooxygen compound > trivirensol a

Preferred term

trivirensol a  

Type

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

Broader concept

charge

  • 0

formula

  • C45H62O16

has_functional_parent

inchi

  • InChI=1S/C45H62O16/c1-22(2)29-8-7-25-18-58-42(54)35(25)32(29)13-26(16-46)40(52)60-20-44(56)11-9-30(23(3)4)33(36(44)39(50)51)14-27(17-47)41(53)61-21-45(57)12-10-31(24(5)6)34-15-28(38(48)49)19-59-43(55)37(34)45/h13-15,22-24,29-34,36-37,46-47,56-57H,7-12,16-21H2,1-6H3,(H,48,49)(H,50,51)/b26-13+,27-14+/t29-,30-,31-,32-,33-,34-,36-,37-,44-,45-/m1/s1

inchikey

  • BSUKTQJHXQIJRW-UEMMTAFQSA-N

mass

  • 858.975

monoisotopicmass

  • 858.40379

smiles

  • O=C1OCC(C(=O)O)=C[C@H]2[C@H]1[C@@](O)(CC[C@@H]2C(C)C)COC(=O)/C(=C/[C@H]3[C@H](C(=O)O)[C@@](O)(CC[C@@H]3C(C)C)COC(=O)/C(=C/[C@H]4C=5C(=O)OCC5CC[C@@H]4C(C)C)/CO)/CO

subset

  • 2_STAR

synonym EXACT

  • (5aS,6R,9S,9aS)-9-[[(E)-3-[(1S,2S,3S,6R)-2-carboxy-3-hydroxy-3-[[(E)-2-(hydroxymethyl)-3-[(4S,5R)-3-oxo-5-propan-2-yl-4,5,6,7-tetrahydro-1H-2-benzouran-4-yl]prop-2-enoyl]oxymethyl]-6-propan-2-ylcyclohexyl]-2-(hydroxymethyl)prop-2-enoyl]oxymethyl]-9-hydroxy-1-oxo-6-propan-2-yl-3,5a,6,7,8,9a-hexahydro-2-benzoxepine-4-carboxylic acid

In other languages

URI

http://www.irandoc.acir/onto/irandoc/CHEBI:225653

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