Structure Database (LMSD)

Systematic Name
3α,7α,12α,25-Tetrahydroxy-5β-cholestan-26-oic acid
Synonyms
LM ID
LMST04030073
Formula
C27H46O6
Exact Mass
Calculate m/z
466.32944
Sum Composition
ST 27:1;O6
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)
UKKPOQGJXJMCOL-ABEGGTNMSA-N
InChi (Click to copy)
InChI=1S/C27H46O6/c1-15(6-5-10-26(3,33)24(31)32)18-7-8-19-23-20(14-22(30)27(18,19)4)25(2)11-9-17(28)12-16(25)13-21(23)29/h15-23,28-30,33H,5-14H2,1-4H3,(H,31,32)/t15-,16+,17-,18-,19+,20+,21-,22+,23+,25+,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(O)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@]2([H])C[C@H](O)C1

Other Databases

LIPIDBANK ID
BBA0393
PubChem CID
5284242

Calculated Physicochemical Properties

Heavy Atoms 33
Rings 4
Aromatic Rings 0
Rotatable Bonds 6
Van der Waals Molecular Volume 476.32
Topological Polar Surface Area 118.22
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 6
logP 4.74
Molar Refractivity 127.33

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Created at
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Updated at
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