Structure Database (LMSD)

Common Name
(25R)-3alpha,7alpha-dihydroxy-5beta-cholestan-26-oic acid
Systematic Name
(25R)-3α,7α-dihydroxy-5β-cholestan-26-oic acid
Synonyms
LM ID
LMST04030153
Formula
C27H46O4
Exact Mass
Calculate m/z
434.33961
Sum Composition
ST 27:1;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)
ITZYGDKGRKKBSN-RXDNHGQQSA-N
InChi (Click to copy)
InChI=1S/C27H46O4/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/h16-24,28-29H,5-15H2,1-4H3,(H,30,31)/t16-,17-,18+,19-,20-,21+,22+,23-,24+,26+,27-/m1/s1
SMILES (Click to copy)
C1C[C@]2([C@]([H])(C[C@@H](O)[C@@]3([H])[C@@]4([H])[C@](C)(CC[C@]23[H])[C@]([C@H](C)CCC[C@@H](C)C(O)=O)([H])CC4)C[C@@H]1O)C

Other Databases

CHEBI ID
48467
PubChem CID
24755560

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 4
Aromatic Rings 0
Rotatable Bonds 6
Van der Waals Molecular Volume 458.74
Topological Polar Surface Area 77.76
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 4
logP 6.08
Molar Refractivity 123.45

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Created at
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Updated at
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