Structure Database (LMSD)

Systematic Name
Galα1-3Galα1-3Galα1-4Galβ1-4Glcβ-Cer(d18:1/22:0)
Synonyms
LM ID
LMSP0502AM04
Formula
C70H129NO28
Exact Mass
Calculate m/z
1431.870119
Sum Composition
Hex(5)-Cer 40:1;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)
RPWPBHOSWKEKGW-KSKIPDENSA-N
InChi (Click to copy)
InChI=1S/C70H129NO28/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-50(78)71-43(44(77)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2)42-90-66-58(86)55(83)62(48(40-75)94-66)96-68-59(87)56(84)63(49(41-76)95-68)97-69-60(88)65(53(81)46(38-73)92-69)99-70-61(89)64(52(80)47(39-74)93-70)98-67-57(85)54(82)51(79)45(37-72)91-67/h33,35,43-49,51-70,72-77,79-89H,3-32,34,36-42H2,1-2H3,(H,71,78)/b35-33+/t43-,44+,45+,46+,47+,48+,49+,51-,52-,53-,54-,55+,56+,57+,58+,59+,60+,61+,62+,63-,64-,65-,66+,67+,68-,69+,70+/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@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H]4O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC

Other Databases

PubChem CID
44260263

Calculated Physicochemical Properties

Heavy Atoms 99
Rings 5
Aromatic Rings 0
Rotatable Bonds 51
Van der Waals Molecular Volume 1409.60
Topological Polar Surface Area 475.66
Hydrogen Bond Donors 18
Hydrogen Bond Acceptors 28
logP 10.47
Molar Refractivity 373.19

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Created at
-
Updated at
26th Jul 2021