Structure Database (LMSD)

HO H H OH OH H O OH H H H
Systematic Name
3α,7α,12α-Trihydroxy-24-methyl-5β-cholest-23-en-26-oic acid
Synonyms
LM ID
LMST04040005
Formula
C28H46O5
Exact Mass
Calculate m/z
462.334525
Sum Composition
ST 28:2;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]
C28 bile acids, alcohols, and derivatives [ST0404]

String Representations

InChiKey (Click to copy)
OHNCMRIDBJLJKB-YWVMPULNSA-N
InChi (Click to copy)
InChI=1S/C28H46O5/c1-15(17(3)26(32)33)6-7-16(2)20-8-9-21-25-22(14-24(31)28(20,21)5)27(4)11-10-19(29)12-18(27)13-23(25)30/h6,16-25,29-31H,7-14H2,1-5H3,(H,32,33)/b15-6+/t16-,17?,18+,19-,20-,21+,22+,23-,24+,25+,27+,28-/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)C/C=C(\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
166746
LIPIDBANK ID
BBA0521
PubChem CID
5284297

Calculated Physicochemical Properties

Heavy Atoms 33
Rings 4
Aromatic Rings 0
Rotatable Bonds 5
Van der Waals Molecular Volume 482.19
Topological Polar Surface Area 97.99
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 5
logP 5.50
Molar Refractivity 129.88

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Created at
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Updated at
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