Structure Database (LMSD)

OH H H O OH HO
Systematic Name
1,3,5(10)-estratrien-17-one-3,7,8-triol
Synonyms
LM ID
LMST02010018
Formula
C18H22O4
Exact Mass
Calculate m/z
302.15181
Sum Composition
ST 18:4;O4
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)
MURNAADCBHGLAK-ZMNWVNNTSA-N
InChi (Click to copy)
InChI=1S/C18H22O4/c1-17-7-6-13-12-3-2-11(19)8-10(12)9-16(21)18(13,22)14(17)4-5-15(17)20/h2-3,8,13-14,16,19,21-22H,4-7,9H2,1H3/t13-,14-,16?,17+,18?/m1/s1
SMILES (Click to copy)
C1C2[C@@]3([H])CC[C@]4(C)C(=O)CC[C@@]4([H])C3(O)C(O)CC=2C=C(O)C=1

References

Other Databases

LIPIDBANK ID
SST0208
PubChem CID
9547218

Calculated Physicochemical Properties

Heavy Atoms 22
Rings 4
Aromatic Rings 1
Rotatable Bonds 0
Van der Waals Molecular Volume 284.22
Topological Polar Surface Area 77.76
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 4
logP 2.48
Molar Refractivity 81.60

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Created at
-
Updated at
8th Sep 2020