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Chemistry, part 1

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Concept information

organooxygen compound > ester > carboxylic ester > benzoate ester > 3beta-[(beta-d-glucopyranosyl)oxy]-17alpha-hydroxy-16beta-[(o-(2-o-3,4,5-trimethoxybenzoyl-beta-d-xylopyranosyl)-(1->3)-2-o-acetyl-alpha-l-arabinopyranosyl)oxy]cholest-5-en-22-one
organooxygen compound > carbonyl compound > carboxylic ester > benzoate ester > 3beta-[(beta-d-glucopyranosyl)oxy]-17alpha-hydroxy-16beta-[(o-(2-o-3,4,5-trimethoxybenzoyl-beta-d-xylopyranosyl)-(1->3)-2-o-acetyl-alpha-l-arabinopyranosyl)oxy]cholest-5-en-22-one
... > organooxygen compound > carbohydrates and carbohydrate derivatives > carbohydrate derivative > glycosyl compound > glycoside > hexoside > glucoside > d-glucoside > beta-d-glucoside > 3beta-[(beta-d-glucopyranosyl)oxy]-17alpha-hydroxy-16beta-[(o-(2-o-3,4,5-trimethoxybenzoyl-beta-d-xylopyranosyl)-(1->3)-2-o-acetyl-alpha-l-arabinopyranosyl)oxy]cholest-5-en-22-one
organooxygen compound > ester > carboxylic ester > acetate ester > 3beta-[(beta-d-glucopyranosyl)oxy]-17alpha-hydroxy-16beta-[(o-(2-o-3,4,5-trimethoxybenzoyl-beta-d-xylopyranosyl)-(1->3)-2-o-acetyl-alpha-l-arabinopyranosyl)oxy]cholest-5-en-22-one
organooxygen compound > carbonyl compound > carboxylic ester > acetate ester > 3beta-[(beta-d-glucopyranosyl)oxy]-17alpha-hydroxy-16beta-[(o-(2-o-3,4,5-trimethoxybenzoyl-beta-d-xylopyranosyl)-(1->3)-2-o-acetyl-alpha-l-arabinopyranosyl)oxy]cholest-5-en-22-one
... > chemical entity > molecular entity > main group molecular entity > p-block molecular entity > carbon group molecular entity > organic molecular entity > lipid > steroid > cholestanoid > 3beta-[(beta-d-glucopyranosyl)oxy]-17alpha-hydroxy-16beta-[(o-(2-o-3,4,5-trimethoxybenzoyl-beta-d-xylopyranosyl)-(1->3)-2-o-acetyl-alpha-l-arabinopyranosyl)oxy]cholest-5-en-22-one

Preferred term

3beta-[(beta-d-glucopyranosyl)oxy]-17alpha-hydroxy-16beta-[(o-(2-o-3,4,5-trimethoxybenzoyl-beta-d-xylopyranosyl)-(1->3)-2-o-acetyl-alpha-l-arabinopyranosyl)oxy]cholest-5-en-22-one  

Type

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

Broader concept

charge

  • 0

formula

  • C55H82O22

has_functional_parent

has_role

inchi

  • InChI=1S/C55H82O22/c1-25(2)10-13-34(58)26(3)55(66)40(21-33-31-12-11-29-20-30(14-16-53(29,5)32(31)15-17-54(33,55)6)73-50-44(64)43(63)42(62)39(22-56)74-50)75-52-48(72-27(4)57)45(36(60)24-71-52)77-51-47(41(61)35(59)23-70-51)76-49(65)28-18-37(67-7)46(69-9)38(19-28)68-8/h11,18-19,25-26,30-33,35-36,39-45,47-48,50-52,56,59-64,66H,10,12-17,20-24H2,1-9H3/t26-,30-,31+,32-,33-,35+,36-,39+,40-,41-,42+,43-,44+,45-,47+,48+,50+,51-,52-,53-,54-,55+/m0/s1

inchikey

  • FLAULGUSZSPUPV-FDKPUIKUSA-N

mass

  • 1095.22640

monoisotopicmass

  • 1094.52977

smiles

  • [H][C@@]12CC=C3C[C@H](CC[C@]3(C)[C@@]1([H])CC[C@@]1(C)[C@@]2([H])C[C@H](O[C@@H]2OC[C@H](O)[C@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3OC(=O)c3cc(OC)c(OC)c(OC)c3)[C@H]2OC(C)=O)[C@]1(O)[C@@H](C)C(=O)CCC(C)C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

subset

  • 3_STAR

synonym EXACT

  • (3beta,16beta,20R)-16-({2-O-acetyl-3-O-[2-O-(3,4,5-trimethoxybenzoyl)-beta-D-xylopyranosyl]-alpha-L-arabinopyranosyl}oxy)-17-hydroxy-22-oxocholest-5-en-3-yl beta-D-glucopyranoside
  • 3beta-[(beta-D-glucopyranosyl)oxy]-17alpha-hydroxy-16beta-[(O-(2-O-3,4,5-trimethoxybenzoyl-beta-D-xylopyranosyl)-(1->3)-2-O-acetyl-alpha-L-arabinopyranosyl)oxy]cholest-5-en-22-one

In other languages

URI

http://www.irandoc.acir/onto/irandoc/CHEBI:65620

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