Structure Database (LMSD)
Systematic Name
3β,6α-dihydroxy-5α-androst-9(11)-en-17-one
Synonyms
LM ID
LMST02020109
Formula
Exact Mass
Calculate m/z
304.203845
Sum Composition
Status
Active
No other lipid differing only in stereochemistry/bond geometry found
3D model of
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
Category
Main Class
Sub Class
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Asterias forbesi
(#7603)
Asteroidea
(#7588)
Marine Sterols,
Nat Prod Rep, 1991
Nat Prod Rep, 1991
DOI:
10.1039/NP9910800465
String Representations
InChiKey (Click to copy)
XPZLHFVJJIIHPB-JBKBKXHMSA-N
InChi (Click to copy)
InChI=1S/C19H28O3/c1-18-7-5-11(20)9-15(18)16(21)10-12-13-3-4-17(22)19(13,2)8-6-14(12)18/h6,11-13,15-16,20-21H,3-5,7-10H2,1-2H3/t11-,12-,13-,15+,16-,18+,19-/m0/s1
SMILES (Click to copy)
C1[C@]2(C)C3=CC[C@]4(C)C(=O)CC[C@@]4([H])[C@]3([H])C[C@H](O)[C@@]2([H])C[C@@H](O)C1
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
22
Rings
4
Aromatic Rings
0
Rotatable Bonds
0
Van der Waals Molecular Volume
308.91
Topological Polar Surface Area
57.53
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
3
logP
3.42
Molar Refractivity
85.13
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Updated at
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