Structure Database (LMSD)

Systematic Name
Galα1-3Galα1-3Galα1-3Galα1-4Galβ1-4Glcβ-Cer(d18:1/16:0)
Synonyms
LM ID
LMSP0502AN01
Formula
C70H127NO33
Exact Mass
Calculate m/z
1509.829044
Sum Composition
Hex(6)-Cer 34:1;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]

String Representations

InChiKey (Click to copy)
JZNZFFGJZHEXQG-NWNRQESFSA-N
InChi (Click to copy)
InChI=1S/C70H127NO33/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-39(78)38(71-46(79)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)37-93-65-55(88)52(85)60(44(35-76)98-65)100-67-56(89)53(86)61(45(36-77)99-67)101-68-57(90)63(49(82)41(32-73)95-68)103-70-59(92)64(50(83)43(34-75)97-70)104-69-58(91)62(48(81)42(33-74)96-69)102-66-54(87)51(84)47(80)40(31-72)94-66/h27,29,38-45,47-70,72-78,80-92H,3-26,28,30-37H2,1-2H3,(H,71,79)/b29-27+/t38-,39+,40+,41+,42+,43+,44+,45+,47-,48-,49-,50-,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]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H]5O)[C@H]4O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC

Other Databases

PubChem CID
44260268

Calculated Physicochemical Properties

Heavy Atoms 104
Rings 6
Aromatic Rings 0
Rotatable Bonds 48
Van der Waals Molecular Volume 1441.19
Topological Polar Surface Area 556.88
Hydrogen Bond Donors 21
Hydrogen Bond Acceptors 33
logP 7.67
Molar Refractivity 381.17

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Created at
-
Updated at
26th Jul 2021