Structure Database (LMSD)

Systematic Name
Galα1-3Galα1-3Galα1-3Galα1-4Galβ1-4Glcβ-Cer(d18:1/24:1(15Z))
Synonyms
LM ID
LMSP0502AN07
Formula
C78H141NO33
Exact Mass
Calculate m/z
1619.938594
Sum Composition
Hex(6)-Cer 42:2;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)
VCTDXWZAPZZDTO-QDRJGRKZSA-N
InChi (Click to copy)
InChI=1S/C78H141NO33/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-54(87)79-46(47(86)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2)45-101-73-63(96)60(93)68(52(43-84)106-73)108-75-64(97)61(94)69(53(44-85)107-75)109-76-65(98)71(57(90)49(40-81)103-76)111-78-67(100)72(58(91)51(42-83)105-78)112-77-66(99)70(56(89)50(41-82)104-77)110-74-62(95)59(92)55(88)48(39-80)102-74/h17-18,35,37,46-53,55-78,80-86,88-100H,3-16,19-34,36,38-45H2,1-2H3,(H,79,87)/b18-17-,37-35+/t46-,47+,48+,49+,50+,51+,52+,53+,55-,56-,57-,58-,59-,60+,61+,62+,63+,64+,65+,66+,67+,68+,69-,70-,71-,72-,73+,74+,75-,76+,77+,78+/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(CCCCCCCCCCCCC/C=C\CCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC

Other Databases

PubChem CID
44260274

Calculated Physicochemical Properties

Heavy Atoms 112
Rings 6
Aromatic Rings 0
Rotatable Bonds 55
Van der Waals Molecular Volume 1576.95
Topological Polar Surface Area 556.88
Hydrogen Bond Donors 21
Hydrogen Bond Acceptors 33
logP 10.56
Molar Refractivity 418.01

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Created at
-
Updated at
26th Jul 2021