LIPID MAPS

Structure Database (LMSD)

View 3D

Download as... MDLMOL SDF CSV TSV PNG

Systematic Name

5-Cholestene-3β,7α,12α,25-tetrol

Synonyms

LM ID

LMST04030078

Formula

C₂₇H₄₆O₄

Exact Mass

Calculate m/z

434.33961

Sum Composition

ST 27:1;O4

Status

Active

Show lipids differing only in stereochemistry/bond geometry

Main

Classification

String Representations

InChiKey (Click to copy)

JXOONYLTXXUPAI-HGDGZPEBSA-N

InChi (Click to copy)

InChI=1S/C27H46O4/c1-16(7-6-11-25(2,3)31)19-8-9-20-24-21(15-23(30)27(19,20)5)26(4)12-10-18(28)13-17(26)14-22(24)29/h14,16,18-24,28-31H,6-13,15H2,1-5H3/t16-,18+,19-,20+,21+,22-,23+,24+,26+,27-/m1/s1

SMILES (Click to copy)

C1[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@]([H])([C@]([H])(C)CCCC(O)(C)C)CC[C@@]4([H])[C@]3([H])[C@H](O)C=C2C[C@@H](O)C1

References

Other Databases

CHEBI ID

187973

LIPIDBANK ID

BBA0399

PubChem CID

5284245

Calculated Physicochemical Properties

Heavy Atoms 31

Rings 4

Aromatic Rings 0

Rotatable Bonds 5

Van der Waals Molecular Volume 458.74

Topological Polar Surface Area 80.92

Hydrogen Bond Donors 4

Hydrogen Bond Acceptors 4

logP 5.59

Molar Refractivity 125.34

Admin

Created at

Updated at