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
C35H67NO8S
Show lipids differing only in stereochemistry/bond geometry
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MDLMOL SDF CSV TSV
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Main

Classification

Category
Main Class
Sub Class
Sphingolipids [SP]
Sphingoid bases [SP01]
Sphingoid base analogs [SP0108]

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

CHEBI ID
189295
PubChem CID
42608369

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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