LIPID MAPS

Structure Database (LMSD)

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Systematic Name

3β,12α-Dihydroxy-5β-cholestan-26-oic acid

Synonyms

LM ID

LMST04030055

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)

VSWJQUMFNWOZBT-GKPGXYKYSA-N

InChi (Click to copy)

InChI=1S/C27H46O4/c1-16(6-5-7-17(2)25(30)31)21-10-11-22-20-9-8-18-14-19(28)12-13-26(18,3)23(20)15-24(29)27(21,22)4/h16-24,28-29H,5-15H2,1-4H3,(H,30,31)/t16-,17?,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(C)C(O)=O)CC[C@@]4([H])[C@]3([H])CC[C@]2([H])C[C@@H](O)C1

References

Other Databases

CHEBI ID

173174

LIPIDBANK ID

BBA0375

PubChem CID

5284228

Calculated Physicochemical Properties

Heavy Atoms 31

Rings 4

Aromatic Rings 0

Rotatable Bonds 6

Van der Waals Molecular Volume 458.74

Topological Polar Surface Area 77.76

Hydrogen Bond Donors 3

Hydrogen Bond Acceptors 4

logP 6.08

Molar Refractivity 123.45

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