Structure Database (LMSD)

HO H H H H H H OH HO OH O
Common Name
Trihydroxycoprostanoic acid
Systematic Name
4β-carboxy-5α-cholestane-3α,7α,12α-triol
Synonyms
LM ID
LMST01010246
Formula
C28H48O5
Exact Mass
Calculate m/z
464.350175
Sum Composition
ST 28:1;O5
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Sterols [ST01]
Cholesterol and derivatives [ST0101]

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

Other Databases

HMDB ID
HMDB02163
PubChem CID
44263325

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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