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ScientificNameLabel
Triterpenoids
PHCD compound ID : 4398
Chemical Names :
Triterpenoids
Molecular Formula : C29H44O5
Molecular Weight : 472.318875
More Details :
Names & Synonyms: (4aS,6aS,6aS,6bR,9S,10S,11S,12aR,14bS)-9,10,11-trihydroxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,10,11,12,13,14b-dodecahydropicene-4a-carboxylic acid , (4aS,6aS,6aS,6bR,9S,10S,11S,12aR,14bS)-2,2,6a,6b,9,12a-hexamethyl-9,10,11-tris(oxidanyl)-1,3,4,5,6,6a,7,10,11,12,13,14b-dodecahydropicene-4a-carboxylic acid
Smiles: O[C@H]1C[C@@]2(C)C(=CC[C@@]3([C@@H]2CC=C2[C@@]3(C)CC[C@@]3([C@H]2CC(C)(C)CC3)C(=O)O)C)[C@]([C@H]1O)(C)O
InChi : InChI=1S/C29H44O5/c1-24(2)11-13-29(23(32)33)14-12-26(4)17(18(29)15-24)7-8-20-25(3)16-19(30)22(31)28(6,34)21(25)9-10-27(20,26)5/h7,9,18-20,22,30-31,34H,8,10-16H2,1-6H3,(H,32,33)/t18-,19-,20+,22-,25+,26+,27+,28-,29-/m0/s1
InChi Key : InChIKey=WYJAKKNMIDWZKG-VJZIOILKSA-N
PubChem ID : 71597391
Rotatable bond count : 1 Rule of five : 1
Hydrogen bond acceptor count : 5 Ionization potential : 9.130748
Hydrogen bond donor count : 4 Electric dipole moment : 0.741
XLogP : 5.847 VDW volume : 484.399477
Molecular weight : 472.318875 HOMO-LUMO gap : 10.159000
Herb list :
Refrences & Litretures:
  
655.      Journal:'BioMed Research International'      Year:'2014'      Volume:''      Page:'686921'      DOI:'10.1155/2014/686921'      Title:'Pomegranate Fruit as a Rich Source of Biologically Active Compounds'
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