Concept information
Preferred term
16beta-[(o-(2-o-(e)-cinnamoyl-beta-d-xylopyranosyl)-(1->2)-2-o-acetyl-alpha-l-arabinopyranosyl)oxy]-3beta-[(beta-d-glucopyranosyl)oxy]-17alpha-hydroxycholest-5-en-22-one
Type
-
http://www.irandoc.ac.ir/onto/irandoc-meta/Concept
Broader concept
charge
- 0
formula
- C54H78O19
has_functional_parent
has_role
inchi
- InChI=1S/C54H78O19/c1-27(2)12-16-36(57)28(3)54(65)40(23-35-33-15-14-31-22-32(18-20-52(31,5)34(33)19-21-53(35,54)6)69-49-45(64)44(63)43(62)39(24-55)70-49)71-51-48(68-29(4)56)46(38(59)26-67-51)73-50-47(42(61)37(58)25-66-50)72-41(60)17-13-30-10-8-7-9-11-30/h7-11,13-14,17,27-28,32-35,37-40,42-51,55,58-59,61-65H,12,15-16,18-26H2,1-6H3/b17-13+/t28-,32-,33+,34-,35-,37+,38-,39+,40-,42-,43+,44-,45+,46-,47+,48+,49+,50-,51-,52-,53-,54+/m0/s1
inchikey
- XPJVFNVOMZCPBQ-QLOXOBCISA-N
mass
- 1031.18570
monoisotopicmass
- 1030.51373
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)/C=C/c3ccccc3)[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-[(2E)-3-phenylprop-2-enoyl]-beta-D-xylopyranosyl}-alpha-L-arabinopyranosyl)oxy]-17-hydroxy-22-oxocholest-5-en-3-yl beta-D-glucopyranoside
In other languages
URI
http://www.irandoc.acir/onto/irandoc/CHEBI:65629
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