Structure Database (LMSD)

Common Name
KDN GD1a 2(d18:1/16:0)
Systematic Name
KDNα2-3Galβ1-3(KDNα2-6)GalNAcβ1-4Galβ1-4Glcβ-Cer(d18:1/16:0)
Synonyms
LM ID
LMSP0601DI01
Formula
C78H138N2O39
Exact Mass
Calculate m/z
1726.887683
Sum Composition
Hex(3)-HexNAc-KDN(2)-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)
HDWWBEZUVDQDLS-UYBMRTKXSA-N
InChi (Click to copy)
InChI=1S/C78H138N2O39/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-43(87)42(80-52(92)31-29-27-25-23-21-19-17-15-13-11-9-7-5-2)39-108-72-62(101)60(99)66(49(37-84)111-72)115-73-63(102)61(100)65(50(38-85)112-73)114-71-53(79-41(3)86)67(59(98)51(113-71)40-109-77(75(104)105)32-44(88)54(93)68(117-77)56(95)46(90)34-81)116-74-64(103)70(58(97)48(36-83)110-74)119-78(76(106)107)33-45(89)55(94)69(118-78)57(96)47(91)35-82/h28,30,42-51,53-74,81-85,87-91,93-103H,4-27,29,31-40H2,1-3H3,(H,79,86)(H,80,92)(H,104,105)(H,106,107)/b30-28+/t42-,43+,44-,45-,46+,47+,48+,49+,50+,51+,53+,54+,55+,56+,57+,58-,59-,60+,61+,62+,63+,64+,65-,66+,67+,68+,69+,70-,71-,72+,73-,74-,77+,78-/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@]4(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](O)[C@@H](O)C4)C(O)=O)[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(CCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC

Other Databases

PubChem CID
44262620

Calculated Physicochemical Properties

Heavy Atoms 119
Rings 6
Aromatic Rings 0
Rotatable Bonds 55
Van der Waals Molecular Volume 1635.41
Topological Polar Surface Area 680.81
Hydrogen Bond Donors 25
Hydrogen Bond Acceptors 39
logP 6.79
Molar Refractivity 428.19

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Created at
-
Updated at
26th Jul 2021