Structure Database (LMSD)

Common Name
GlcN-alpha1-4-GlcUA-alpha1-2-PI-Cer(t18:1/24:0(2OH))
Systematic Name
N-(2-hydroxy-tetracosanoyl)-4R-hydroxysphing-8E-enine-1-O-[2-amino-D-glucopyranosyl(α1-4)-D-glucopyranosyl(α1-2)-myo-inositol-1-phosphate]
Synonyms
  • GIPC(t18:1/h24:0)
  • GlcN-alpha1-4-GlcUA-alpha1-2-Ins-1-P-Cer(t18:1/24:0(2OH))
LM ID
LMSP03030005
Status
Active
Exact Mass
Calculate m/z
1260.747181
Formula


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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)
BCHPBMNTRNRIMS-KNPSTIGGSA-N
InChi (Click to copy)
InChI=1S/C60H113N2O23P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-41(65)57(75)62-39(44(66)40(64)35-33-31-29-27-25-16-14-12-10-8-6-4-2)38-80-86(78,79)85-55-50(72)48(70)47(69)49(71)53(55)83-60-52(74)51(73)54(56(84-60)58(76)77)82-59-43(61)46(68)45(67)42(37-63)81-59/h29,31,39-56,59-60,63-74H,3-28,30,32-38,61H2,1-2H3,(H,62,75)(H,76,77)(H,78,79)/b31-29+/t39-,40+,41?,42+,43+,44-,45+,46+,47-,48-,49+,50+,51+,52+,53+,54-,55-,56-,59+,60-/m0/s1
SMILES (Click to copy)
[C@](COP(=O)(O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O[C@@H]1[C@H](O)[C@@H](O)[C@H](O[C@@H]2[C@H](N)[C@@H](O)[C@H](O)[C@@H](CO)O2)[C@@H](C(=O)O)O1)([H])(NC(=O)C(O)CCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)[C@H](O)CC/C=C/CCCCCCCCCC

References

Other Databases

PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 86
Rings 3
Aromatic Rings 0
Rotatable Bonds 48
Van der Waals Molecular Volume 1245.56
Topological Polar Surface Area 432.00
Hydrogen Bond Donors 16
Hydrogen Bond Acceptors 25
logP 10.13
Molar Refractivity 327.74

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Created at
-
Updated at
17th Aug 2021