LIPID MAPS

Structure Database (LMSD)

View 3D

Download as... MDLMOL SDF CSV TSV PNG

Systematic Name

5β-Cholestane-3α,7α,24,25-tetrol

Synonyms

LM ID

LMST04030117

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

No other lipid differing only in stereochemistry/bond geometry found

Classification

String Representations

InChiKey (Click to copy)

YITJWEZFBDGHJV-OTVIJEDMSA-N

InChi (Click to copy)

InChI=1S/C27H48O4/c1-16(6-9-23(30)25(2,3)31)19-7-8-20-24-21(11-13-27(19,20)5)26(4)12-10-18(28)14-17(26)15-22(24)29/h16-24,28-31H,6-15H2,1-5H3/t16-,17+,18-,19-,20+,21+,22-,23?,24+,26+,27-/m1/s1

SMILES (Click to copy)

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

Other Databases

LIPIDBANK ID

BBA0443

PubChem CID

5284274

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 5.67

Molar Refractivity 125.36

Admin

Created at

Updated at