Structure Database (LMSD)

Systematic Name
3α,7β-Dihydroxy-5β-cholest-24-en-26-oic acid
Synonyms
LM ID
LMST04030142
Formula
C27H44O4
Exact Mass
Calculate m/z
432.32396
Sum Composition
ST 27:2;O4
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)
VEEPNZJORQZZNC-FLTYDXKWSA-N
InChi (Click to copy)
InChI=1S/C27H44O4/c1-16(6-5-7-17(2)25(30)31)20-8-9-21-24-22(11-13-27(20,21)4)26(3)12-10-19(28)14-18(26)15-23(24)29/h7,16,18-24,28-29H,5-6,8-15H2,1-4H3,(H,30,31)/b17-7+/t16-,18+,19-,20-,21+,22+,23+,24+,26+,27-/m1/s1
SMILES (Click to copy)
C1[C@]2(C)[C@@]3([H])CC[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

Other Databases

HMDB ID
HMDB0062712
CHEBI ID
72727
LIPIDBANK ID
BBA0528
PubChem CID
5284291

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 4
Aromatic Rings 0
Rotatable Bonds 5
Van der Waals Molecular Volume 456.10
Topological Polar Surface Area 77.76
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 4
logP 6.00
Molar Refractivity 123.43

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Updated at
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