Structure database (LMSD)

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LM IDLMST02010001
Common Nameβ-estradiol (W)
Systematic Nameestra-1,3,5(10)-triene-3,17β-diol
Synonymsβ-estradiol; 17β-Estradiol; 17b-Oestradiol; 3,17b-Dihydroxyestra-1,3,5(10)-
triene
Exact Mass
272.1776 (neutral)    Calculate m/z:
FormulaC18H24O2
CategorySterol Lipids [ST]
Main ClassSteroids [ST02]
Sub ClassC18 steroids (estrogens) and derivatives [ST0201]
LIPIDBANK IDSST0064
PubChem CID5757
KEGG IDC00951
HMDB IDHMDB0000151
CHEBI ID16469
SWISSLIPIDS IDSLM:000001053
CAYMAN ID10006315
InChIKeyVOXZDWNPVJITMN-ZBRFXRBCSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)2
0/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1
SMILESC1=CC2[C@@]3([H])CC[C@]4(C)[C@@H](O)CC[C@@]4([H])[C@]3([H])CCC=2C=C1O
MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms20Rings4Aromatic Rings1Rotatable Bonds0
 van der Waals
Molecular Volume
269.28Topological Polar
Surface Area
40.46Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
2
 logP3.90Molar
Refractivity
79.24