Structure Database (LMSD)

Systematic Name
KDNα2-3Galβ1-3GalNAcβ1-4Galβ1-4Glcβ-Cer(d18:1/24:0)
Synonyms
LM ID
LMSP0601DD05
Formula
C77H140N2O31
Exact Mass
Calculate m/z
1588.944013
Sum Composition
Hex(3)-HexNAc-KDN-Cer 42:1;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)
KQICCVILTZYLOV-QDVWNLCESA-N
InChi (Click to copy)
InChI=1S/C77H140N2O31/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-27-29-31-33-35-37-39-56(89)79-48(49(86)38-36-34-32-30-28-26-17-15-13-11-9-7-5-2)46-101-73-64(96)62(94)68(54(44-83)104-73)107-74-65(97)63(95)67(55(45-84)105-74)106-72-57(78-47(3)85)69(60(92)52(42-81)102-72)108-75-66(98)71(61(93)53(43-82)103-75)110-77(76(99)100)40-50(87)58(90)70(109-77)59(91)51(88)41-80/h36,38,48-55,57-75,80-84,86-88,90-98H,4-35,37,39-46H2,1-3H3,(H,78,85)(H,79,89)(H,99,100)/b38-36+/t48-,49+,50-,51+,52+,53+,54+,55+,57+,58+,59+,60-,61-,62+,63+,64+,65+,66+,67-,68+,69+,70+,71-,72-,73+,74-,75-,77-/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]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@]5(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](O)[C@@H](O)C5)C(O)=O)[C@H]4O)[C@H]3NC(=O)C)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC

Other Databases

PubChem CID
44262584

Calculated Physicochemical Properties

Heavy Atoms 110
Rings 5
Aromatic Rings 0
Rotatable Bonds 57
Van der Waals Molecular Volume 1562.79
Topological Polar Surface Area 542.06
Hydrogen Bond Donors 20
Hydrogen Bond Acceptors 31
logP 10.88
Molar Refractivity 411.73

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Created at
-
Updated at
26th Jul 2021