LIPID MAPS

Structure Database (LMSD)

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Systematic Name

21-Hydroxy-5b-pregnane-3,11,20-trione

Synonyms

LM ID

LMST02030196

Formula

C₂₁H₃₀O₄

Exact Mass

Calculate m/z

346.21441

Sum Composition

ST 21:3;O4

Status

Active

Show lipids differing only in stereochemistry/bond geometry

Main

Classification

String Representations

InChiKey (Click to copy)

ZDUVZJUTJOBJHS-HNEBDTNWSA-N

InChi (Click to copy)

InChI=1S/C21H30O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h12,14-16,19,22H,3-11H2,1-2H3/t12-,14+,15+,16?,19-,20+,21+/m1/s1

SMILES (Click to copy)

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

References

Other Databases

HMDB ID

HMDB0006756

CHEBI ID

172122

PubChem CID

44263345

Calculated Physicochemical Properties

Heavy Atoms 25

Rings 4

Aromatic Rings 0

Rotatable Bonds 2

Van der Waals Molecular Volume 349.66

Topological Polar Surface Area 71.44

Hydrogen Bond Donors 1

Hydrogen Bond Acceptors 4

logP 3.24

Molar Refractivity 93.20

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