Structure Database (LMSD)

Systematic Name
stigmasta-5,22E,25-trien-3β-ol
Synonyms
LM ID
LMST01040132
Status
Active
Exact Mass
Calculate m/z
410.354865
Formula
Abbrev


Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

String Representations

InChiKey (Click to copy)
ZTJFINKUHDHOSM-PHZDYDNGSA-N
InChi (Click to copy)
InChI=1S/C29H46O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-10,20-21,23-27,30H,2,7,11-18H2,1,3-6H3/b9-8+/t20-,21-,23+,24+,25-,26+,27+,28+,29-/m1/s1
SMILES (Click to copy)
C1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]([H])([C@]([H])(C)/C=C/[C@@H](CC)C(C)=C)CC[C@@]4([H])[C@]3([H])CC=C2C[C@@H](O)C1

References

Other Databases

LIPIDBANK ID
SST9094
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 4
Aromatic Rings 0
Rotatable Bonds 5
Van der Waals Molecular Volume 461.69
Topological Polar Surface Area 20.23
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 1
logP 8.01
Molar Refractivity 128.61

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Created at
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Updated at
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