Structure Database (LMSD)

Systematic Name
KDNα2-3Galβ1-3GalNAcβ1-4Galβ1-4Glcβ-Cer(d18:1/26:1(17Z))
Synonyms
LM ID
LMSP0601DD08
Formula
C79H142N2O31
Exact Mass
Calculate m/z
1614.959663
Sum Composition
Hex(3)-HexNAc-KDN-Cer 44:2;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)
IVZVHJOHQWZGLV-XYMAQTFMSA-N
InChi (Click to copy)
InChI=1S/C79H142N2O31/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-58(91)81-50(51(88)40-38-36-34-32-30-28-17-15-13-11-9-7-5-2)48-103-75-66(98)64(96)70(56(46-85)106-75)109-76-67(99)65(97)69(57(47-86)107-76)108-74-59(80-49(3)87)71(62(94)54(44-83)104-74)110-77-68(100)73(63(95)55(45-84)105-77)112-79(78(101)102)42-52(89)60(92)72(111-79)61(93)53(90)43-82/h18-19,38,40,50-57,59-77,82-86,88-90,92-100H,4-17,20-37,39,41-48H2,1-3H3,(H,80,87)(H,81,91)(H,101,102)/b19-18-,40-38+/t50-,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-,79-/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(CCCCCCCCCCCCCCC/C=C\CCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC

Other Databases

PubChem CID
44262587

Calculated Physicochemical Properties

Heavy Atoms 112
Rings 5
Aromatic Rings 0
Rotatable Bonds 58
Van der Waals Molecular Volume 1594.75
Topological Polar Surface Area 542.06
Hydrogen Bond Donors 20
Hydrogen Bond Acceptors 31
logP 11.44
Molar Refractivity 420.87

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Created at
-
Updated at
26th Jul 2021