Structure Database (LMSD)

Common Name
KDNGD1a(d18:1/24:0)
Systematic Name
KDNα2-3Galβ1-3GalNAcβ1-4(KDNα2-3)Galβ1-4Glcβ-Cer(d18:1/24:0)
Synonyms
LM ID
LMSP0601DE05
Formula
C86H154N2O39
Exact Mass
Calculate m/z
1839.012883
Sum Composition
Hex(3)-HexNAc-KDN(2)-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)
IEXIVDOJZXOYHO-PNKPZDARSA-N
InChi (Click to copy)
InChI=1S/C86H154N2O39/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-27-29-31-33-35-37-39-60(101)88-50(51(96)38-36-34-32-30-28-26-17-15-13-11-9-7-5-2)48-116-80-69(109)68(108)72(58(46-93)119-80)121-82-71(111)78(127-86(84(114)115)41-53(98)63(103)76(125-86)65(105)55(100)43-90)73(59(47-94)120-82)122-79-61(87-49(3)95)74(66(106)56(44-91)117-79)123-81-70(110)77(67(107)57(45-92)118-81)126-85(83(112)113)40-52(97)62(102)75(124-85)64(104)54(99)42-89/h36,38,50-59,61-82,89-94,96-100,102-111H,4-35,37,39-48H2,1-3H3,(H,87,95)(H,88,101)(H,112,113)(H,114,115)/b38-36+/t50-,51+,52-,53-,54+,55+,56+,57+,58+,59+,61+,62+,63+,64+,65+,66-,67-,68+,69+,70+,71+,72+,73-,74+,75+,76+,77-,78+,79-,80+,81-,82-,85-,86-/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(CCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC

Other Databases

PubChem CID
44262592

Calculated Physicochemical Properties

Heavy Atoms 127
Rings 6
Aromatic Rings 0
Rotatable Bonds 63
Van der Waals Molecular Volume 1773.81
Topological Polar Surface Area 680.81
Hydrogen Bond Donors 25
Hydrogen Bond Acceptors 39
logP 9.92
Molar Refractivity 465.13

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Created at
-
Updated at
26th Jul 2021