LIPID MAPS

Structure Database (LMSD)

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Systematic Name

5β-Cholestane-3α,7α,12α,22-tetrol

Synonyms

LM ID

LMST04030093

Formula

C₂₇H₄₈O₄

Exact Mass

Calculate m/z

436.35526

Sum Composition

ST 27:0;O4

Status

Active

Show lipids differing only in stereochemistry/bond geometry

Main

Classification

String Representations

InChiKey (Click to copy)

MLULULTZNSKKMF-GYXDSTCHSA-N

InChi (Click to copy)

InChI=1S/C27H48O4/c1-15(2)6-9-22(29)16(3)19-7-8-20-25-21(14-24(31)27(19,20)5)26(4)11-10-18(28)12-17(26)13-23(25)30/h15-25,28-31H,6-14H2,1-5H3/t16-,17-,18+,19+,20-,21-,22?,23+,24-,25-,26-,27+/m0/s1

SMILES (Click to copy)

C1[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@]([H])([C@]([H])(C)C(O)CCC(C)C)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@]2([H])C[C@H](O)C1

References

Other Databases

LIPIDBANK ID

BBA0419

PubChem CID

5284256

Calculated Physicochemical Properties

Heavy Atoms 31

Rings 4

Aromatic Rings 0

Rotatable Bonds 5

Van der Waals Molecular Volume 461.38

Topological Polar Surface Area 80.92

Hydrogen Bond Donors 4

Hydrogen Bond Acceptors 4

logP 5.53

Molar Refractivity 125.29

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