Structure Database (LMSD)

Systematic Name
3α,7α,12α,22-Tetrahydroxy-5β-cholestan-26-oic acid
Synonyms
LM ID
LMST04030043
Formula
C27H46O6
Exact Mass
Calculate m/z
466.32944
Sum Composition
ST 27:1;O6
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)
MDFNVHMQCZHMCN-PQUODPOPSA-N
InChi (Click to copy)
InChI=1S/C27H46O6/c1-14(25(32)33)5-8-21(29)15(2)18-6-7-19-24-20(13-23(31)27(18,19)4)26(3)10-9-17(28)11-16(26)12-22(24)30/h14-24,28-31H,5-13H2,1-4H3,(H,32,33)/t14?,15-,16-,17+,18+,19-,20-,21?,22+,23-,24-,26-,27+/m0/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(O)CCC(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

CHEBI ID
185756
LIPIDBANK ID
BBA0363
PubChem CID
5284217

Calculated Physicochemical Properties

Heavy Atoms 33
Rings 4
Aromatic Rings 0
Rotatable Bonds 6
Van der Waals Molecular Volume 476.32
Topological Polar Surface Area 118.22
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 6
logP 4.59
Molar Refractivity 127.26

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Updated at
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