Structure Database (LMSD)

H H OH HO
Systematic Name
estra-1,3,5(10),7-tetraene-3,17α-diol
Synonyms
LM ID
LMST02010024
Formula
C18H22O2
Exact Mass
Calculate m/z
270.16198
Sum Composition
ST 18:4;O2
Status
Active
Show lipids differing only in stereochemistry/bond geometry

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Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Steroids [ST02]
C18 steroids (estrogens) and derivatives [ST0201]

String Representations

InChiKey (Click to copy)
NLLMJANWPUQQTA-SPUZQDLCSA-N
InChi (Click to copy)
InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3-5,10,14,16-17,19-20H,2,6-9H2,1H3/t14-,16+,17-,18+/m1/s1
SMILES (Click to copy)
C1C2[C@@]3([H])CC[C@]4(C)[C@H](O)CC[C@@]4([H])C3=CCC=2C=C(O)C=1

References

Other Databases

CHEBI ID
186959
LIPIDBANK ID
SST0057
PubChem CID
9547222

Calculated Physicochemical Properties

Heavy Atoms 20
Rings 4
Aromatic Rings 1
Rotatable Bonds 0
Van der Waals Molecular Volume 266.64
Topological Polar Surface Area 40.46
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 2
logP 3.82
Molar Refractivity 79.22

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Updated at
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