LIPID MAPS

Structure Database (LMSD)

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Systematic Name

3a,20b-Pregnanediol

Synonyms

LM ID

LMST02030198

Formula

C₂₁H₃₆O₂

Exact Mass

Calculate m/z

320.27153

Sum Composition

ST 21:0;O2

Status

Active

Show lipids differing only in stereochemistry/bond geometry

Main

Classification

String Representations

InChiKey (Click to copy)

YWYQTGBBEZQBGO-LMYJKDMMSA-N

InChi (Click to copy)

InChI=1S/C21H36O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h13-19,22-23H,4-12H2,1-3H3/t13-,14-,15+,16-,17?,18-,19-,20-,21+/m0/s1

SMILES (Click to copy)

[C@@]12([H])CC[C@@]3([H])C[C@H](O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)C([C@H](C)O)CC[C@@]21[H]

References

Other Databases

HMDB ID

HMDB02156

CHEBI ID

188014

PubChem CID

9905169

Calculated Physicochemical Properties

Heavy Atoms 23

Rings 4

Aromatic Rings 0

Rotatable Bonds 1

Van der Waals Molecular Volume 340.00

Topological Polar Surface Area 40.46

Hydrogen Bond Donors 2

Hydrogen Bond Acceptors 2

logP 4.96

Molar Refractivity 93.93

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