Structure Database (LMSD)

HO H H OH OH H O OH H H H
Systematic Name
3α,7α,12α-Trihydroxy-5β-24E-cholesten-26-oic acid
Synonyms
LM ID
LMST04030064
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

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)
VXQOOUCCLSSSSV-JUXNRBFSSA-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/h7,15,17-24,28-30H,5-6,8-14H2,1-4H3,(H,31,32)/b16-7+/t15-,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)CC/C=C(\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
186850
LIPIDBANK ID
BBA0384
PubChem CID
5284237

Calculated Physicochemical Properties

Heavy Atoms 32
Rings 4
Aromatic Rings 0
Rotatable Bonds 5
Van der Waals Molecular Volume 464.89
Topological Polar Surface Area 97.99
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 5
logP 5.25
Molar Refractivity 125.33

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Created at
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Updated at
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