LIPID MAPS

Structure Database (LMSD)

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Common Name

Allopregnane-3beta,16alpha,20alpha-triol

Systematic Name

Allopregnane-3β,16α,20α-triol

Synonyms

LM ID

LMST02030306

Formula

C₂₁H₃₆O₃

Exact Mass

Calculate m/z

336.266445

Sum Composition

ST 21:0;O3

Status

Active

Show lipids differing only in stereochemistry/bond geometry

Classification

References

Taxonomy Information

Curated from

NCBI taxonomy class

Reference

Homo sapiens (#9606)

Mammalia (#40674)

Studies in steroid metabolism. XVIII. Isolation of three new steroid triols from human urine.,
J Biol Chem, 1953

Pubmed ID: 13084620

String Representations

InChiKey (Click to copy)

PYSDRYREDSFAKC-DTRVYOHYSA-N

InChi (Click to copy)

InChI=1S/C21H36O3/c1-12(22)19-18(24)11-17-15-5-4-13-10-14(23)6-8-20(13,2)16(15)7-9-21(17,19)3/h12-19,22-24H,4-11H2,1-3H3/t12-,13-,14-,15+,16-,17-,18+,19-,20-,21-/m0/s1

SMILES (Click to copy)

C1C[C@H](O)C[C@]2([H])CC[C@@]3([H])[C@]4([H])C[C@@H](O)[C@H]([C@@H](O)C)[C@@]4(C)CC[C@]3([H])[C@@]12C

Other Databases

PubChem CID

251867

Calculated Physicochemical Properties

Heavy Atoms 24

Rings 4

Aromatic Rings

Rotatable Bonds 1

Van der Waals Molecular Volume 348.79

Topological Polar Surface Area 60.69

Hydrogen Bond Donors 3

Hydrogen Bond Acceptors 3

logP 4.22

Molar Refractivity 95.83

Admin

Created at

14th Mar 2023

Updated at