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ScientificNameLabel
cholestanol
PHCD compound ID : 723
Chemical Names :
cholestanol
Molecular Formula : C27H48O1
Molecular Weight : 388.370516
More Details :
Names & Synonyms: (3S,5S,8R,9S,10S,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol , (3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
Smiles: CC(CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)CC[C@@H](C2)O)C)C
InChi : InChI=1S/C27H48O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-25,28H,6-17H2,1-5H3/t19-,20+,21+,22+,23-,24+,25+,26+,27-/m1/s1
InChi Key : InChIKey=QYIXCDOBOSTCEI-QCYZZNICSA-N
PubChem ID : 6665
Rotatable bond count : 5 Rule of five : 1
Hydrogen bond acceptor count : 1 Ionization potential : 9.957300
Hydrogen bond donor count : 1 Electric dipole moment : 2.286
XLogP : 11.783 VDW volume : 434.912435
Molecular weight : 388.370516 HOMO-LUMO gap : 12.920000
Herb list :
Refrences & Litretures:
  
47.      Journal:'J. Agric. Food Chem'      Year:'2004'      Volume:'52'      Page:'4802'      DOI:'10.1021/jf049772v'      Title:'Spelt (Triticum spelta L.) and Winter Wheat (Triticum aestivum L.) Wholemeals Have Similar Sterol Profiles, As Determined by Quantitative Liquid Chromatography and Mass Spectrometry Analysis'
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