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ScientificNameLabel
Beta-sitosterol-3-O-beta-glucuronoside
PHCD compound ID : 1379
Chemical Names :
Beta-sitosterol-3-O-beta-glucuronoside
Molecular Formula : C36H60O7
Molecular Weight : 604.433904
More Details :
Names & Synonyms: methyl (3S,6R)-6-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(1R,4R)-4-ethyl-1,5-dimethyl-hexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylate , (3S,6R)-6-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxy-2-oxanecarboxylic acid methyl ester , methyl (3S,6R)-6-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylate , methyl (3S,6R)-6-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methyl-heptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-tris(oxidanyl)oxane-2-carboxylate , (3S,6R)-6-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(1R,4R)-4-ethyl-1,5-dimethyl-hexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid methyl ester
Smiles: CC[C@@H](C(C)C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)O[C@@H]1O[C@@H](C(=O)OC)[C@H]([C@@H]([C@@H]1O)O)O)C
InChi : InChI=1S/C36H60O7/c1-8-22(20(2)3)10-9-21(4)26-13-14-27-25-12-11-23-19-24(15-17-35(23,5)28(25)16-18-36(26,27)6)42-34-31(39)29(37)30(38)32(43-34)33(40)41-7/h11,20-22,24-32,34,37-39H,8-10,12-19H2,1-7H3/t21-,22-,24+,25+,26-,27+,28+,29+,30+,31+,32-,34-,35+,36-/m1/s1
InChi Key : InChIKey=BFBBMJBDORNZLN-CETVFLGFSA-N
PubChem ID : 46782928
Rotatable bond count : 10 Rule of five : 1
Hydrogen bond acceptor count : 7 Ionization potential : 9.314741
Hydrogen bond donor count : 3 Electric dipole moment : 3.292
XLogP : 10.965 VDW volume : 625.688281
Molecular weight : 604.433904 HOMO-LUMO gap : 9.690000
Herb list :
Refrences & Litretures:
  
146.      Journal:'Phytochem. Anal'      Year:'2006'      Volume:'17'      Page:'36'      DOI:'10.1002/pca.879'      Title:'Chemical Constituents of Rice (Oryza sativa) Hulls and their Herbicidal Activity against Duckweed (Lemna paucicostata Hegelm 381)'
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