Structure Database (LMSD)

Systematic Name
2-carboxy-2-amino-3-O-(13'-methyltetradecanoyl)-4-hydroxy-17-methyloctadec-5-ene-1-sulfonic acid
Synonyms
LM ID
LMSP01080042
Status
Active
Exact Mass
Calculate m/z
661.458741
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)
KFJDYCWHNVAADT-ROMGYVFFSA-N
InChi (Click to copy)
InChI=1S/C35H67NO8S/c1-29(2)24-20-16-12-8-5-6-10-14-18-22-26-31(37)33(35(36,34(39)40)28-45(41,42)43)44-32(38)27-23-19-15-11-7-9-13-17-21-25-30(3)4/h22,26,29-31,33,37H,5-21,23-25,27-28,36H2,1-4H3,(H,39,40)(H,41,42,43)/b26-22-
SMILES (Click to copy)
C(C(O)=O)(N)(CS(=O)(=O)O)C(OC(CCCCCCCCCCCC(C)C)=O)C(O)/C=C\CCCCCCCCCCC(C)C

References

Other Databases

PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 45
Rings 0
Aromatic Rings 0
Rotatable Bonds 31
Van der Waals Molecular Volume 705.97
Topological Polar Surface Area 164.22
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 8
logP 10.38
Molar Refractivity 184.56

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Created at
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Updated at
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