Structure Database (LMSD)

Systematic Name
7α,12α-Dihydroxy-3-oxo-5β-cholestan-26-oic acid
Synonyms
LM ID
LMST04030050
Formula
C27H44O5
Exact Mass
Calculate m/z
448.318875
Sum Composition
ST 27:2;O5
Status
Active
Show lipids differing only in stereochemistry/bond geometry

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)
IPDDUDDXZPWYCG-FKBIDWTKSA-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/h15-17,19-24,29-30H,5-14H2,1-4H3,(H,31,32)/t15-,16?,17+,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])[C@H](O)C[C@]2([H])CC(=O)C1

Other Databases

CHEBI ID
186770
LIPIDBANK ID
BBA0370
PubChem CID
5284223

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

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Created at
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Updated at
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