Structure Database (LMSD)

Common Name
Crucigasterin 277
Systematic Name
1-deoxy-sphinga-5E,9Z,12Z,15Z-tetraenine
Synonyms
LM ID
LMSP01080036
Status
Active
Exact Mass
Calculate m/z
277.240564
Formula


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)
PEVJDMWZXLRJSP-LFPPQAFFSA-N
InChi (Click to copy)
InChI=1S/C18H31NO/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(20)17(2)19/h4-5,7-8,10-11,14-15,17-18,20H,3,6,9,12-13,16,19H2,1-2H3/b5-4-,8-7-,11-10-,15-14+/t17-,18+/m0/s1
SMILES (Click to copy)
C[C@H](N)[C@H](O)C/C=C/CC/C=C\C/C=C\C/C=C\CC

References

Other Databases

CHEBI ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 20
Rings 0
Aromatic Rings 0
Rotatable Bonds 11
Van der Waals Molecular Volume 329.19
Topological Polar Surface Area 46.25
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 1
logP 4.85
Molar Refractivity 90.62

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Updated at
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