In-Silico Structure Database (LMISSD)

Systematic Name
GlcNAcβ1-4Manβ1-4Glcβ-Cer(d18:1/16:0)
LM ID
LMSP0508AA01
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1064.697118
Formula
C54H100N2O18
Download as...
MDLMOL SDF CSV TSV PNG
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

Category
Main Class
Sub Class
Sphingolipids [SP]
Neutral glycosphingolipids [SP05]
GlcNAcbeta1-3Manbeta1-4Glc- (Arthro series) [SP0508]

String Representations

InChiKey (Click to copy)
FYUKXZXCRJNQJV-OSOICSTRSA-N
InChi (Click to copy)
InChI=1S/C54H100N2O18/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-38(61)37(56-42(62)31-29-27-25-23-21-19-17-15-13-11-9-7-5-2)35-69-53-48(67)46(65)51(40(33-58)71-53)74-54-49(68)47(66)50(41(34-59)72-54)73-52-43(55-36(3)60)45(64)44(63)39(32-57)70-52/h28,30,37-41,43-54,57-59,61,63-68H,4-27,29,31-35H2,1-3H3,(H,55,60)(H,56,62)/b30-28+/t37-,38+,39?,40?,41?,43?,44+,45+,46+,47+,48?,49?,50+,51+,52-,53+,54-/m0/s1
SMILES (Click to copy)
CC(=O)NC1[C@@H](O)[C@H](O)C(CO)O[C@H]1O[C@H]1[C@H](O)C(O)[C@@H](OC1CO)O[C@H]1[C@H](O)C(O)[C@H](OC[C@H](NC(=O)CCCCCCCCCCCCCCC)[C@H](O)/C=C/CCCCCCCCCCCCC)OC1CO

References

Other Databases

PubChem CID
44261948

Calculated Physicochemical Properties

Heavy Atoms 74
Rings 3
Aromatic Rings 0
Rotatable Bonds 40
Van der Waals Molecular Volume 1077.98
Topological Polar Surface Area 322.09
Hydrogen Bond Donors 12
Hydrogen Bond Acceptors 20
logP 9.19
Molar Refractivity 285.72