LIPID MAPS

Structure Database (LMSD)

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Systematic Name

3α,7α,12α-trihydroxy-27-nor-5β-cholestan-24-one

Synonyms

LM ID

LMST04020001

Formula

C₂₆H₄₄O₄

Exact Mass

Calculate m/z

420.32396

Sum Composition

ST 26:1;O4

Status

Active

Show lipids differing only in stereochemistry/bond geometry

Main

Classification

String Representations

InChiKey (Click to copy)

AAOYRDOLIWFRIW-MKRBMIMYSA-N

InChi (Click to copy)

InChI=1S/C26H44O4/c1-5-17(27)7-6-15(2)19-8-9-20-24-21(14-23(30)26(19,20)4)25(3)11-10-18(28)12-16(25)13-22(24)29/h15-16,18-24,28-30H,5-14H2,1-4H3/t15-,16+,18-,19-,20+,21+,22-,23+,24+,25+,26-/m1/s1

SMILES (Click to copy)

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

References

Other Databases

CHEBI ID

185358

LIPIDBANK ID

BBA0318

PubChem CID

3247062

Calculated Physicochemical Properties

Heavy Atoms 30

Rings 4

Aromatic Rings 0

Rotatable Bonds 5

Van der Waals Molecular Volume 441.44

Topological Polar Surface Area 77.76

Hydrogen Bond Donors 3

Hydrogen Bond Acceptors 4

logP 5.20

Molar Refractivity 119.24

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