Structure Database (LMSD)

H H HO OH OH H H
Common Name
(3beta,5alpha,6beta,24R)-Stigmastane-3,5,6-triol
Systematic Name
Stigmastane-3β,5α,6β-triol
Synonyms
LM ID
LMST01040240
Formula
C29H52O3
Exact Mass
Calculate m/z
448.391645
Sum Composition
ST 29:0;O3
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Sterols [ST01]
Stigmasterols and C24-ethyl derivatives [ST0104]

String Representations

InChiKey (Click to copy)
VGSSUFQMXBFFTM-METNKUIYSA-N
InChi (Click to copy)
InChI=1S/C29H52O3/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-22-16-26(31)29(32)17-21(30)12-15-28(29,6)25(22)13-14-27(23,24)5/h18-26,30-32H,7-17H2,1-6H3/t19-,20-,21+,22+,23-,24+,25+,26-,27-,28-,29+/m1/s1
SMILES (Click to copy)
C1C[C@H](O)C[C@]2(O)[C@H](O)C[C@]3([H])[C@@]([H])([C@]21C)CC[C@]1(C)[C@@]([H])([C@H](C)CC[C@@H](CC)C(C)C)CC[C@]13[H]

References

Other Databases

HMDB ID
HMDB0030014
CHEBI ID
67593
PubChem CID
3036251

Calculated Physicochemical Properties

Heavy Atoms 32
Rings 4
Aromatic Rings 0
Rotatable Bonds 6
Van der Waals Molecular Volume 487.19
Topological Polar Surface Area 60.69
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 3
logP 7.05
Molar Refractivity 132.63

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Created at
-
Updated at
8th Mar 2021