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Chemistry, part 1

Content language

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Concept information

organooxygen compound > 13,14-dihydroxy-15-[(e)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-3-(2-methylpropyl)-5,9-dioxo-3-[[4-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxycarbonyl]-2,6,10,16-tetraoxabicyclo[10.3.1]hexadecane-7-carboxylic acid

Preferred term

13,14-dihydroxy-15-[(e)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-3-(2-methylpropyl)-5,9-dioxo-3-[[4-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxycarbonyl]-2,6,10,16-tetraoxabicyclo[10.3.1]hexadecane-7-carboxylic acid  

Type

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

Broader concept

charge

  • 0

formula

  • C40H48O21

has_functional_parent

inchi

  • InChI=1S/C40H48O21/c1-19(2)14-40(39(53)55-17-21-5-10-23(11-6-21)56-37-34(50)32(48)30(46)25(16-41)58-37)15-29(45)57-24(36(51)52)13-28(44)54-18-26-31(47)33(49)35(38(59-26)61-40)60-27(43)12-7-20-3-8-22(42)9-4-20/h3-12,19,24-26,30-35,37-38,41-42,46-50H,13-18H2,1-2H3,(H,51,52)/b12-7+/t24?,25-,26?,30-,31?,32+,33?,34-,35?,37-,38?,40?/m1/s1

inchikey

  • XRCPVTIMWPBGBZ-XPWGGUAHSA-N

mass

  • 864.803

monoisotopicmass

  • 864.26881

smiles

  • O1C2OC(CC(C)C)(CC(OC(CC(OCC1C(O)C(O)C2OC(=O)/C=C/C3=CC=C(O)C=C3)=O)C(O)=O)=O)C(OCC4=CC=C(O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)CO)C=C4)=O

subset

  • 2_STAR

synonym EXACT

  • 13,14-dihydroxy-15-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-3-(2-methylpropyl)-5,9-dioxo-3-[[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxycarbonyl]-2,6,10,16-tetraoxabicyclo[10.3.1]hexadecane-7-carboxylic acid

In other languages

URI

http://www.irandoc.acir/onto/irandoc/CHEBI:181360

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