LIPID MAPS

Structure Database (LMSD)

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Common Name

(20R)-17alpha,20-dihydroxycholesterol

Systematic Name

(20R)-cholest-5-en-3β,17α,20-triol

Synonyms

17alpha,20alpha-Dihydroxycholesterol

LM ID

LMST04030176

Formula

C₂₇H₄₆O₃

Exact Mass

Calculate m/z

418.344695

Sum Composition

ST 27:1;O3

Status

Active

Show lipids differing only in stereochemistry/bond geometry

Main

Classification

String Representations

InChiKey (Click to copy)

PRZXKPDANWDCNC-IBQHSZKZSA-N

InChi (Click to copy)

InChI=1S/C27H46O3/c1-18(2)7-6-13-26(5,29)27(30)16-12-23-21-9-8-19-17-20(28)10-14-24(19,3)22(21)11-15-25(23,27)4/h8,18,20-23,28-30H,6-7,9-17H2,1-5H3/t20-,21+,22-,23-,24-,25-,26+,27+/m0/s1

SMILES (Click to copy)

[C@]12(C)CC[C@@]3([H])[C@@]([H])(CC=C4C[C@@H](O)CC[C@]34C)[C@]1([H])CC[C@]2(O)[C@@](O)(C)CCCC(C)C

References

Other Databases

KEGG ID

C05499

CHEBI ID

783

PubChem CID

5460687

Calculated Physicochemical Properties

Heavy Atoms 30

Rings 4

Aromatic Rings 0

Rotatable Bonds 5

Van der Waals Molecular Volume 449.95

Topological Polar Surface Area 60.69

Hydrogen Bond Donors 3

Hydrogen Bond Acceptors 3

logP 6.48

Molar Refractivity 123.51

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