Structure Database (LMSD)
Systematic Name
3α,7α,12α-trihydroxy-27-carboxymethyl-5β-cholestan-26-oic acid
Synonyms
- 3alpha,7alpha,12alpha-trihydroxy-27a,27b-dihomo-5beta-cholestane-26,27b-dioic acid
LM ID
LMST04080001
Formula
Exact Mass
Calculate m/z
508.340005
Sum Composition
Status
Curated
3D model of
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
Category
Main Class
Sub Class
References
String Representations
InChiKey (Click to copy)
CQHKNYMWDYUNDN-WDNAKNDTSA-N
InChi (Click to copy)
InChI=1S/C29H48O7/c1-16(5-4-6-17(27(35)36)7-10-25(33)34)20-8-9-21-26-22(15-24(32)29(20,21)3)28(2)12-11-19(30)13-18(28)14-23(26)31/h16-24,26,30-32H,4-15H2,1-3H3,(H,33,34)(H,35,36)/t16-,17?,18+,19-,20-,21+,22+,23-,24+,26+,28+,29-/m1/s1
SMILES (Click to copy)
C1[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@]([H])([C@](CCCC(C(O)=O)CCC(O)=O)([H])C)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@]2([H])C[C@H](O)C1
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
36
Rings
4
Aromatic Rings
0
Rotatable Bonds
9
Van der Waals Molecular Volume
517.07
Topological Polar Surface Area
135.29
Hydrogen Bond Donors
5
Hydrogen Bond Acceptors
7
logP
5.18
Molar Refractivity
136.55
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Created at
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Updated at
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