Structure Database (LMSD)

Systematic Name
Galα1-3Galα1-3Galα1-3Galα1-4Galβ1-4Glcβ-Cer(d18:1/26:1(17Z))
Synonyms
LM ID
LMSP0502AN08
Formula
C80H145NO33
Exact Mass
Calculate m/z
1647.969894
Sum Composition
Hex(6)-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]
Neutral glycosphingolipids [SP05]
Galalpha1-4Galbeta1-4Glc- (Globo series) [SP0502]

String Representations

InChiKey (Click to copy)
XXWPSUGNAXXILE-RJUMTLQGSA-N
InChi (Click to copy)
InChI=1S/C80H145NO33/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-56(89)81-48(49(88)39-37-35-33-31-29-27-16-14-12-10-8-6-4-2)47-103-75-65(98)62(95)70(54(45-86)108-75)110-77-66(99)63(96)71(55(46-87)109-77)111-78-67(100)73(59(92)51(42-83)105-78)113-80-69(102)74(60(93)53(44-85)107-80)114-79-68(101)72(58(91)52(43-84)106-79)112-76-64(97)61(94)57(90)50(41-82)104-76/h17-18,37,39,48-55,57-80,82-88,90-102H,3-16,19-36,38,40-47H2,1-2H3,(H,81,89)/b18-17-,39-37+/t48-,49+,50+,51+,52+,53+,54+,55+,57-,58-,59-,60-,61-,62+,63+,64+,65+,66+,67+,68+,69+,70+,71-,72-,73-,74-,75+,76+,77-,78+,79+,80+/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/C=C\CCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC

Other Databases

PubChem CID
44260275

Calculated Physicochemical Properties

Heavy Atoms 114
Rings 6
Aromatic Rings 0
Rotatable Bonds 57
Van der Waals Molecular Volume 1611.55
Topological Polar Surface Area 556.88
Hydrogen Bond Donors 21
Hydrogen Bond Acceptors 33
logP 11.34
Molar Refractivity 427.24

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Created at
-
Updated at
26th Jul 2021