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ScientificNameLabel
triterpenoid
PHCD compound ID : 3821
Chemical Names :
triterpenoid
Molecular Formula : C30H48O7S1
Molecular Weight : 552.312075
More Details :
Names & Synonyms: (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-hydroxy-2,2,6a,6b,9,12a-hexamethyl-9-(sulfooxymethyl)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid , (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-2,2,6a,6b,9,12a-hexamethyl-10-oxidanyl-9-(sulfooxymethyl)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid , (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-hydroxy-2,2,6a,6b,9,12a-hexamethyl-9-(sulfoxymethyl)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Smiles: O[C@H]1CC[C@]2([C@H]([C@]1(C)COS(=O)(=O)O)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C(=O)O)C)C
InChi : InChI=1S/C30H48O7S/c1-25(2)13-15-30(24(32)33)16-14-28(5)19(20(30)17-25)7-8-22-26(3)11-10-23(31)27(4,18-37-38(34,35)36)21(26)9-12-29(22,28)6/h7,20-23,31H,8-18H2,1-6H3,(H,32,33)(H,34,35,36)/t20-,21+,22+,23-,26-,27-,28+,29+,30-/m0/s1
InChi Key : InChIKey=XBZYWSMVVKYHQN-MYPRUECHSA-N
PubChem ID : 451674
Rotatable bond count : 4 Rule of five : 1
Hydrogen bond acceptor count : 7 Ionization potential : 9.137835
Hydrogen bond donor count : 3 Electric dipole moment : 2.004
XLogP : 7.052 VDW volume : 540.421398
Molecular weight : 552.312075 HOMO-LUMO gap : 8.806000
Herb list :
Refrences & Litretures:
  
514.      Journal:'Int J Biol Med Res'      Year:'2011'      Volume:'2'      Page:'466'      DOI:''      Title:'Aloe vera their chemicals composition and applications: A review'
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