Structure Database (LMSD)

Common Name
KDN)GD1a(d18:1/20:0)
Systematic Name
NeuAcα2-3Galβ1-3GalNAcβ1-4(KDNα2-3)Galβ1-4Glcβ-Cer(d18:1/20:0)
Synonyms
LM ID
LMSP0601CC03
Formula
C84H149N3O39
Exact Mass
Calculate m/z
1823.976832
Sum Composition
Hex(3)-HexNAc-NeuAc-KDN-Cer 38:1;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)
CZINTTOMTUZBID-LGPXLVRLSA-N
InChi (Click to copy)
InChI=1S/C84H149N3O39/c1-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-58(101)87-48(49(96)35-33-31-29-27-25-23-18-16-14-12-10-8-6-2)45-115-78-67(108)66(107)70(56(43-92)118-78)120-80-69(110)76(126-84(82(113)114)38-51(98)61(102)74(124-84)63(104)53(100)40-89)71(57(44-93)119-80)121-77-60(86-47(4)95)72(64(105)54(41-90)116-77)122-79-68(109)75(65(106)55(42-91)117-79)125-83(81(111)112)37-50(97)59(85-46(3)94)73(123-83)62(103)52(99)39-88/h33,35,48-57,59-80,88-93,96-100,102-110H,5-32,34,36-45H2,1-4H3,(H,85,94)(H,86,95)(H,87,101)(H,111,112)(H,113,114)/b35-33+/t48-,49+,50-,51-,52+,53+,54+,55+,56+,57+,59+,60+,61+,62+,63+,64-,65-,66+,67+,68+,69+,70+,71-,72+,73+,74+,75-,76+,77-,78+,79-,80-,83-,84-/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](NC(=O)C)[C@@H](O)C5)C(O)=O)[C@H]4O)[C@H]3NC(=O)C)[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(CCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC

Other Databases

PubChem CID
44262398

Calculated Physicochemical Properties

Heavy Atoms 126
Rings 6
Aromatic Rings 0
Rotatable Bonds 60
Van der Waals Molecular Volume 1747.57
Topological Polar Surface Area 689.68
Hydrogen Bond Donors 25
Hydrogen Bond Acceptors 39
logP 8.50
Molar Refractivity 458.26

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Created at
-
Updated at
26th Jul 2021