Structure Database (LMSD)
Common Name
Trihydroxycoprostanoic acid
Systematic Name
4β-carboxy-5α-cholestane-3α,7α,12α-triol
Synonyms
LM ID
LMST01010246
Formula
Exact Mass
Calculate m/z
464.350175
Sum Composition
Status
Active
No other lipid differing only in stereochemistry/bond geometry found
3D model of Trihydroxycoprostanoic acid
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
VWKIOWRUMFPYLP-WKOPZGHNSA-N
InChi (Click to copy)
InChI=1S/C28H48O5/c1-15(2)7-6-8-16(3)17-9-10-18-24-20(14-23(31)28(17,18)5)27(4)12-11-21(29)25(26(32)33)19(27)13-22(24)30/h15-25,29-31H,6-14H2,1-5H3,(H,32,33)/t16-,17-,18+,19+,20+,21-,22-,23+,24+,25-,27+,28-/m1/s1
SMILES (Click to copy)
[C@@]12([H])[C@H](O)C[C@@]3([H])[C@@H](C(=O)O)[C@H](O)CC[C@]3(C)[C@@]1([H])C[C@H](O)[C@]1(C)[C@@]([H])([C@]([H])(C)CCCC(C)C)CC[C@@]21[H]
References
Calculated Physicochemical Properties
Heavy Atoms
33
Rings
4
Aromatic Rings
0
Rotatable Bonds
6
Van der Waals Molecular Volume
484.83
Topological Polar Surface Area
97.99
Hydrogen Bond Donors
4
Hydrogen Bond Acceptors
5
logP
5.58
Molar Refractivity
129.90
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Created at
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Updated at
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