Structure Database (LMSD)

Systematic Name
pregna-5,20-dien-3β-ol
Synonyms
LM ID
LMST02030210
Formula
C20H30O
Exact Mass
Calculate m/z
286.229666
Sum Composition
ST 20:2;O
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Steroids [ST02]
C21 steroids (gluco/mineralocorticoids, progestogins) and derivatives [ST0203]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Gersemia rubiformis (#767273)
Anthozoa (#6101)
Marine Sterols,
Nat Prod Rep, 1991

String Representations

InChiKey (Click to copy)
CDCQHKMEOJJEBD-SIRBJWHBSA-N
InChi (Click to copy)
InChI=1S/C20H30O/c1-13-4-7-17-16-6-5-14-12-15(21)8-10-20(14,3)18(16)9-11-19(13,17)2/h5,15-18,21H,1,4,6-12H2,2-3H3/t15-,16-,17-,18-,19+,20-/m0/s1
SMILES (Click to copy)
[C@]12(CC=C3C[C@@H](O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)C(=C)CC[C@@]21[H])[H]

Other Databases

PubChem CID
52931507

Calculated Physicochemical Properties

Heavy Atoms 21
Rings 4
Aromatic Rings 0
Rotatable Bonds 0
Van der Waals Molecular Volume 308.63
Topological Polar Surface Area 20.23
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 1
logP 5.15
Molar Refractivity 87.36

Admin

Created at
-
Updated at
27th May 2021