Structure Database (LMSD)

Common Name
Pregnane skeleton
Systematic Name
Synonyms
LM ID
LMST02030000
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

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

String Representations

InChiKey (Click to copy)
JWMFYGXQPXQEEM-WZBAXQLOSA-N
InChi (Click to copy)
InChI=1S/C21H36/c1-4-15-9-11-18-17-10-8-16-7-5-6-13-20(16,2)19(17)12-14-21(15,18)3/h15-19H,4-14H2,1-3H3/t15-,16?,17-,18-,19-,20-,21+/m0/s1
SMILES (Click to copy)
[C@]12(CCC3CCCC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@H](CC)CC[C@@]21[H])[H]

References

Other Databases

Wikipedia
Pregnane
HMDB ID
HMDB05943
CHEBI ID
8386
PubChem CID
6857422

Calculated Physicochemical Properties

Heavy Atoms 21
Rings 4
Aromatic Rings 0
Rotatable Bonds 1
Van der Waals Molecular Volume 322.42
Topological Polar Surface Area 0.00
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 0
logP 6.45
Molar Refractivity 90.13

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Created at
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Updated at
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