Structure Database (LMSD)

Systematic Name
Galβ1-3(GlcNAcβ1-6)GalNAcβ1-3Galα1-4Galβ1-4Glcβ-Cer(d18:1/24:0)
Synonyms
LM ID
LMSP0502AF05
Formula
C82H149N3O33
Exact Mass
Calculate m/z
1704.007342
Sum Composition
Hex(4)-HexNAc(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]
Neutral glycosphingolipids [SP05]
Galalpha1-4Galbeta1-4Glc- (Globo series) [SP0502]

Reactions

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Reactions graph legend

String Representations

InChiKey (Click to copy)
CGPDODOWWRZEJD-NQUQSTMYSA-N
InChi (Click to copy)
InChI=1S/C82H149N3O33/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-58(94)85-50(51(93)39-37-35-33-31-29-27-18-16-14-12-10-8-6-2)46-107-79-70(104)67(101)73(55(44-89)112-79)115-81-71(105)68(102)74(56(45-90)113-81)116-82-72(106)76(63(97)54(43-88)111-82)118-78-60(84-49(4)92)75(117-80-69(103)66(100)62(96)53(42-87)110-80)64(98)57(114-78)47-108-77-59(83-48(3)91)65(99)61(95)52(41-86)109-77/h37,39,50-57,59-82,86-90,93,95-106H,5-36,38,40-47H2,1-4H3,(H,83,91)(H,84,92)(H,85,94)/b39-37+/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+,78-,79+,80-,81-,82+/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]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5NC(=O)C)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H]4NC(=O)C)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC

Other Databases

PubChem CID
44260208

Calculated Physicochemical Properties

Heavy Atoms 118
Rings 6
Aromatic Rings 0
Rotatable Bonds 58
Van der Waals Molecular Volume 1665.51
Topological Polar Surface Area 574.62
Hydrogen Bond Donors 21
Hydrogen Bond Acceptors 33
logP 11.07
Molar Refractivity 441.30

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Created at
-
Updated at
26th Jul 2021