Structure Database (LMSD)

Systematic Name
19-Nor-5-androstenediol
Synonyms
LM ID
LMST02010050
Formula
C18H28O2
Exact Mass
Calculate m/z
276.20893
Sum Composition
ST 18:1;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)
VVUQRXPUVKXAIO-XFUVECHXSA-N
InChi (Click to copy)
InChI=1S/C18H28O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h2,12-17,19-20H,3-10H2,1H3/t12-,13-,14+,15+,16-,17-,18-/m0/s1
SMILES (Click to copy)
[C@@]12([H])CC=C3C[C@@H](O)CC[C@]3([H])[C@@]1([H])CC[C@]1(C)[C@@H](O)CC[C@@]21[H]

References

Other Databases

HMDB ID
HMDB0004590
PubChem CID
9900246

Calculated Physicochemical Properties

Heavy Atoms 20
Rings 4
Aromatic Rings 0
Rotatable Bonds 0
Van der Waals Molecular Volume 285.46
Topological Polar Surface Area 40.46
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 2
logP 3.85
Molar Refractivity 80.12

Admin

Created at
-
Updated at
-