Structure Database (LMSD)

HO H H OH OH OH H O OH H H H
Systematic Name
3α,6α,7α,12α-Tetrahydroxy-5β-cholest-24-en-26-oic acid
Synonyms
LM ID
LMST04030128
Formula
C27H44O6
Exact Mass
Calculate m/z
464.31379
Sum Composition
ST 27:2;O6
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)
IMILIYBIDYZFPA-VJEQXENESA-N
InChi (Click to copy)
InChI=1S/C27H44O6/c1-14(6-5-7-15(2)25(32)33)17-8-9-18-22-19(13-21(29)27(17,18)4)26(3)11-10-16(28)12-20(26)23(30)24(22)31/h7,14,16-24,28-31H,5-6,8-13H2,1-4H3,(H,32,33)/b15-7+/t14-,16-,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@H](O)[C@]2([H])C[C@H](O)C1

References

Other Databases

CHEBI ID
166744
LIPIDBANK ID
BBA0454
PubChem CID
5284281

Calculated Physicochemical Properties

Heavy Atoms 33
Rings 4
Aromatic Rings 0
Rotatable Bonds 5
Van der Waals Molecular Volume 473.68
Topological Polar Surface Area 118.22
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 6
logP 4.51
Molar Refractivity 127.23

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Created at
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Updated at
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