Structure Database (LMSD)

Common Name
Asterogenol
Systematic Name
5α-pregn-9(11)-en-3β,6α,20R-triol
Synonyms
LM ID
LMST02030211
Formula
C21H34O3
Exact Mass
Calculate m/z
334.250795
Sum Composition
ST 21:1;O3
Status
Active
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
Asterias forbesi (#7603)
Asteroidea (#7588)
Marine Sterols,
Nat Prod Rep, 1991

String Representations

InChiKey (Click to copy)
XCGDFVUIBHDDNK-JMGMBTOPSA-N
InChi (Click to copy)
InChI=1S/C21H34O3/c1-12(22)15-4-5-16-14-11-19(24)18-10-13(23)6-8-21(18,3)17(14)7-9-20(15,16)2/h7,12-16,18-19,22-24H,4-6,8-11H2,1-3H3/t12-,13+,14+,15-,16+,18-,19+,20-,21-/m1/s1
SMILES (Click to copy)
C1[C@]2(C)C3=CC[C@]4(C)[C@@]([H])([C@]([H])(O)C)CC[C@@]4([H])[C@]3([H])C[C@H](O)[C@@]2([H])C[C@@H](O)C1

Other Databases

CHEBI ID
193210
PubChem CID
3086044

Calculated Physicochemical Properties

Heavy Atoms 24
Rings 4
Aromatic Rings 0
Rotatable Bonds 1
Van der Waals Molecular Volume 346.15
Topological Polar Surface Area 60.69
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 3
logP 4.14
Molar Refractivity 95.81

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Updated at
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