Structure Database (LMSD)
Systematic Name
NeuAcα2-3GalNAcβ1-3Galα1-4Galβ1-4Glcβ-Cer(d18:1/24:1(15Z))
Synonyms
LM ID
LMSP0601AH07
Formula
Exact Mass
Calculate m/z
1627.954912
Sum Composition
Status
Active (generated by computational methods)
No other lipid differing only in stereochemistry/bond geometry found
3D model of
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
DCVKSAIBCFYNBB-QEFGYANZSA-N
InChi (Click to copy)
InChI=1S/C79H141N3O31/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-58(93)82-50(51(90)39-37-35-33-31-29-27-18-16-14-12-10-8-6-2)47-104-75-66(99)64(97)69(56(45-86)107-75)109-76-67(100)65(98)70(57(46-87)108-76)110-77-68(101)73(63(96)55(44-85)106-77)111-74-60(81-49(4)89)72(62(95)54(43-84)105-74)113-79(78(102)103)41-52(91)59(80-48(3)88)71(112-79)61(94)53(92)42-83/h19-20,37,39,50-57,59-77,83-87,90-92,94-101H,5-18,21-36,38,40-47H2,1-4H3,(H,80,88)(H,81,89)(H,82,93)(H,102,103)/b20-19-,39-37+/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+,79-/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@]5(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)C)[C@@H](O)C5)C(O)=O)[C@H]4NC(=O)C)[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
References
Calculated Physicochemical Properties
Heavy Atoms
113
Rings
5
Aromatic Rings
0
Rotatable Bonds
57
Van der Waals Molecular Volume
1603.11
Topological Polar Surface Area
550.93
Hydrogen Bond Donors
20
Hydrogen Bond Acceptors
31
logP
10.80
Molar Refractivity
423.24
Admin
Created at
-
Updated at
26th Jul 2021