Structure Database (LMSD)

Systematic Name
KDNα2-3Galβ1-4Glcβ-Cer(d18:1/16:0)
Synonyms
LM ID
LMSP0601DH01
Formula
C55H101NO21
Exact Mass
Calculate m/z
1111.686614
Sum Composition
Hex(2)-KDN-Cer 34:1;O2
Status
Active (generated by computational methods)
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sphingolipids [SP]
Acidic glycosphingolipids [SP06]
Gangliosides [SP0601]

String Representations

InChiKey (Click to copy)
XQWVGTPZZZDAJD-FYMGWPJNSA-N
InChi (Click to copy)
InChI=1S/C55H101NO21/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-37(60)36(56-42(63)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)35-72-52-47(68)46(67)49(41(34-59)74-52)75-53-48(69)51(45(66)40(33-58)73-53)77-55(54(70)71)31-38(61)43(64)50(76-55)44(65)39(62)32-57/h27,29,36-41,43-53,57-62,64-69H,3-26,28,30-35H2,1-2H3,(H,56,63)(H,70,71)/b29-27+/t36-,37+,38-,39+,40+,41+,43+,44+,45-,46+,47+,48+,49+,50+,51-,52+,53-,55-/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@]3(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](O)[C@@H](O)C3)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC

Other Databases

PubChem CID
44262612

Calculated Physicochemical Properties

Heavy Atoms 77
Rings 3
Aromatic Rings 0
Rotatable Bonds 42
Van der Waals Molecular Volume 1110.65
Topological Polar Surface Area 370.75
Hydrogen Bond Donors 14
Hydrogen Bond Acceptors 21
logP 8.54
Molar Refractivity 291.83

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Created at
-
Updated at
26th Jul 2021