Structure Database (LMSD)

H O HO
Systematic Name
3β-hydroxy-estra-5,7,9-trien-17-one
Synonyms
LM ID
LMST02010020
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

Main

Classification

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

String Representations

InChiKey (Click to copy)
AWJIXDIRVXQTNQ-DLLHQPQUSA-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/h2,4,8,12-13,16,19H,3,5-7,9-10H2,1H3/t12-,13?,16+,18+/m1/s1
SMILES (Click to copy)
C1C2C3=CC[C@]4(C)C(=O)CC[C@@]4([H])C3=CC=C2C[C@H](O)C1

References

Other Databases

LIPIDBANK ID
SST0217
PubChem CID
9547220

Calculated Physicochemical Properties

Heavy Atoms 20
Rings 4
Aromatic Rings 0
Rotatable Bonds 0
Van der Waals Molecular Volume 277.54
Topological Polar Surface Area 37.30
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 3.62
Molar Refractivity 78.56

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Created at
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Updated at
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