Structure Database (LMSD)

Systematic Name
Manα1-3Manβ1-4Glcβ-Cer(d18:1/20:0)
Synonyms
LM ID
LMSP0507AA03
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1079.733169
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)
BHUWZGFARMOALN-CFXXYMGCSA-N
InChi (Click to copy)
InChI=1S/C56H105NO18/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-44(62)57-39(40(61)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2)38-70-54-50(68)48(66)52(43(37-60)73-54)74-56-51(69)53(46(64)42(36-59)72-56)75-55-49(67)47(65)45(63)41(35-58)71-55/h31,33,39-43,45-56,58-61,63-69H,3-30,32,34-38H2,1-2H3,(H,57,62)/b33-31+/t39-,40+,41+,42+,43+,45+,46+,47-,48+,49-,50+,51-,52+,53-,54+,55+,56-/m0/s1
SMILES (Click to copy)
[C@](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC

References

Other Databases

PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 75
Rings 3
Aromatic Rings 0
Rotatable Bonds 43
Van der Waals Molecular Volume 1104.22
Topological Polar Surface Area 313.22
Hydrogen Bond Donors 12
Hydrogen Bond Acceptors 18
logP 10.60
Molar Refractivity 292.59

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Created at
-
Updated at
26th Jul 2021