Structure Database (LMSD)

Common Name
KDNGD1a(d18:1/26:0)
Systematic Name
KDNα2-3Galβ1-3GalNAcβ1-4(KDNα2-3)Galβ1-4Glcβ-Cer(d18:1/26:0)
Synonyms
LM ID
LMSP0601DE06
Formula
C88H158N2O39
Exact Mass
Calculate m/z
1867.044183
Sum Composition
Hex(3)-HexNAc-KDN(2)-Cer 44:1;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)
UDJLBKBEEJJRCU-NAGXGAKMSA-N
InChi (Click to copy)
InChI=1S/C88H158N2O39/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-62(103)90-52(53(98)40-38-36-34-32-30-28-17-15-13-11-9-7-5-2)50-118-82-71(111)70(110)74(60(48-95)121-82)123-84-73(113)80(129-88(86(116)117)43-55(100)65(105)78(127-88)67(107)57(102)45-92)75(61(49-96)122-84)124-81-63(89-51(3)97)76(68(108)58(46-93)119-81)125-83-72(112)79(69(109)59(47-94)120-83)128-87(85(114)115)42-54(99)64(104)77(126-87)66(106)56(101)44-91/h38,40,52-61,63-84,91-96,98-102,104-113H,4-37,39,41-50H2,1-3H3,(H,89,97)(H,90,103)(H,114,115)(H,116,117)/b40-38+/t52-,53+,54-,55-,56+,57+,58+,59+,60+,61+,63+,64+,65+,66+,67+,68-,69-,70+,71+,72+,73+,74+,75-,76+,77+,78+,79-,80+,81-,82+,83-,84-,87-,88-/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@]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(CCCCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC

Other Databases

PubChem CID
44262593

Calculated Physicochemical Properties

Heavy Atoms 129
Rings 6
Aromatic Rings 0
Rotatable Bonds 65
Van der Waals Molecular Volume 1808.41
Topological Polar Surface Area 680.81
Hydrogen Bond Donors 25
Hydrogen Bond Acceptors 39
logP 10.70
Molar Refractivity 474.36

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Created at
-
Updated at
26th Jul 2021