Structure Database (LMSD)

Systematic Name
3α,7α-Dihydroxy-12-oxo-5α-cholestan-26-oic acid
Synonyms
LM ID
LMST04030129
Status
Active
Exact Mass
Calculate m/z
448.318875
Formula
C27H44O5
Abbrev
ST 27:2;O5
Show lipids differing only in stereochemistry/bond geometry
Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Bile acids and derivatives [ST04]
C27 bile acids, alcohols, and derivatives [ST0403]

String Representations

InChiKey (Click to copy)
XPWTVOWNEGQWTQ-ONUYJRAFSA-N
InChi (Click to copy)
InChI=1S/C27H44O5/c1-15(6-5-7-16(2)25(31)32)19-8-9-20-24-21(14-23(30)27(19,20)4)26(3)11-10-18(28)12-17(26)13-22(24)29/h15-22,24,28-29H,5-14H2,1-4H3,(H,31,32)/t15-,16?,17-,18-,19-,20+,21+,22-,24+,26+,27-/m1/s1
SMILES (Click to copy)
C1[C@]2(C)[C@@]3([H])CC(=O)[C@]4(C)[C@@]([H])([C@]([H])(C)CCCC(C)C(O)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]2([H])C[C@H](O)C1

References

Other Databases

CHEBI ID
185597
LIPIDBANK ID
BBA0455
PubChem CID
5284282

Calculated Physicochemical Properties

Heavy Atoms 32
Rings 4
Aromatic Rings 0
Rotatable Bonds 6
Van der Waals Molecular Volume 464.89
Topological Polar Surface Area 94.83
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 5
logP 5.26
Molar Refractivity 123.84

Admin

Created at
-
Updated at
-