Structure Database (LMSD)

Systematic Name
3β,12α-Dihydroxy-5β-cholestan-26-oic acid
Synonyms
LM ID
LMST04030055
Formula
C27H46O4
Exact Mass
Calculate m/z
434.33961
Sum Composition
ST 27:1;O4
Status
Curated
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)
VSWJQUMFNWOZBT-GKPGXYKYSA-N
InChi (Click to copy)
InChI=1S/C27H46O4/c1-16(6-5-7-17(2)25(30)31)21-10-11-22-20-9-8-18-14-19(28)12-13-26(18,3)23(20)15-24(29)27(21,22)4/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)
C1[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@]([H])([C@]([H])(C)CCCC(C)C(O)=O)CC[C@@]4([H])[C@]3([H])CC[C@]2([H])C[C@@H](O)C1

Other Databases

CHEBI ID
173174
LIPIDBANK ID
BBA0375
PubChem CID
5284228

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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