LIPID MAPS

Structure Database (LMSD)

Common Name

5-alpha-Dihydrotestosterone glucuronide

Systematic Name

Synonyms

LM ID

LMST05010041

Status

Active

Exact Mass

Calculate m/z

466.25667

Formula

C₂₅H₃₈O₈

Abbrev

ST 19:1;O2;GlcA

Show lipids differing only in stereochemistry/bond geometry

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MDLMOL SDF CSV TSV

MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

String Representations

InChiKey (Click to copy)

CLQMBSSRTBUNDV-CPKOJWPQSA-N

InChi (Click to copy)

InChI=1S/C25H38O8/c1-24-9-7-13(26)11-12(24)3-4-14-15-5-6-17(25(15,2)10-8-16(14)24)32-23-20(29)18(27)19(28)21(33-23)22(30)31/h12,14-21,23,27-29H,3-11H2,1-2H3,(H,30,31)/t12-,14-,15-,16-,17-,18-,19-,20+,21-,23+,24-,25-/m0/s1

SMILES (Click to copy)

[C@]12(CC[C@@]3([H])CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](C(O)=O)O3)CC[C@@]21[H])[H]

References

Other Databases

HMDB ID

HMDB0006203

CHEBI ID

89417

PubChem CID

44263365

Calculated Physicochemical Properties

Heavy Atoms 33

Rings 5

Aromatic Rings 0

Rotatable Bonds 3

Van der Waals Molecular Volume 444.30

Topological Polar Surface Area 135.59

Hydrogen Bond Donors 4

Hydrogen Bond Acceptors 8

logP 3.59

Molar Refractivity 119.00

Admin

Created at

Updated at

23rd Nov 2021