Structure Database (LMSD)

O HO OH NH 2 HO HO O O HO P O OH OH OH OH H O O HO H H NH
Common Name
GlcNalpha1-6Ins-1-P-Cer(t18:0/26:0)
Systematic Name
N-(hexacosanoyl)-4R-hydroxysphinganine-1-phospho-(1'-[2-amino-2-deoxy-D-glucopyranosyl-α1-6-D-myo-inositol])
Synonyms
  • 2-amino-2-deoxy-D-glucopyranosyl-alpha1-6-1-[N-(hexacosanoyl)-4R-hydroxysphinganine-1-phospho]-D-myo-inositol
LM ID
LMSP06040001
Formula
C56H111N2O16P
Exact Mass
Calculate m/z
1098.767126
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Sphingolipids [SP]
Acidic glycosphingolipids [SP06]
Phosphoglycosphingolipids [SP0604]

String Representations

InChiKey (Click to copy)
BVVNBIOUOQOXDS-PEWYKOARSA-N
InChi (Click to copy)
InChI=1S/C56H111N2O16P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-45(61)58-42(47(62)43(60)38-36-34-32-30-28-16-14-12-10-8-6-4-2)41-71-75(69,70)74-55-53(68)51(66)50(65)52(67)54(55)73-56-46(57)49(64)48(63)44(40-59)72-56/h42-44,46-56,59-60,62-68H,3-41,57H2,1-2H3,(H,58,61)(H,69,70)/t42-,43+,44+,46+,47-,48+,49+,50+,51+,52-,53+,54+,55+,56-/m0/s1
SMILES (Click to copy)
O(P(=O)(O)O[C@H]1[C@H](O[C@H]2[C@H](N)[C@@H](O)[C@H](O)[C@@H](CO)O2)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)C[C@]([H])(NC(CCCCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)[C@@](O)([H])CCCCCCCCCCCCCC

References

Other Databases

PubChem CID
11973052

Calculated Physicochemical Properties

Heavy Atoms 75
Rings 2
Aromatic Rings 0
Rotatable Bonds 48
Van der Waals Molecular Volume 1132.47
Topological Polar Surface Area 313.48
Hydrogen Bond Donors 12
Hydrogen Bond Acceptors 18
logP 12.53
Molar Refractivity 299.42

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Created at
-
Updated at
26th Jul 2021