Structure Database (LMSD)

Systematic Name
Fucα1-3GlcNAcβ1-3Galα1-3(GalNAcβ1-4)Galβ1-4Glcβ-Cer(d18:1/22:0)
Synonyms
LM ID
LMSP0506BI04
Formula
C80H145N3O32
Exact Mass
Calculate m/z
1659.981127
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]
Galalpha1-3Galbeta1-4Glc- (Isoglobo series) [SP0506]

String Representations

InChiKey (Click to copy)
VXJAPLVYASOWDX-MOCGIAHFSA-N
InChi (Click to copy)
InChI=1S/C80H145N3O32/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-56(92)83-49(50(91)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2)45-104-77-67(101)65(99)70(54(43-87)109-77)111-80-69(103)74(71(55(44-88)110-80)112-75-57(81-47(4)89)63(97)60(94)51(40-84)106-75)115-79-68(102)73(62(96)53(42-86)108-79)114-76-58(82-48(5)90)72(61(95)52(41-85)107-76)113-78-66(100)64(98)59(93)46(3)105-78/h36,38,46,49-55,57-80,84-88,91,93-103H,6-35,37,39-45H2,1-5H3,(H,81,89)(H,82,90)(H,83,92)/b38-36+/t46-,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+/m1/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]3NC(=O)C)[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](C)[C@@H](O)[C@@H](O)[C@@H]5O)[C@H]4NC(=O)C)[C@H]3O)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC

Other Databases

PubChem CID
44261695

Calculated Physicochemical Properties

Heavy Atoms 115
Rings 6
Aromatic Rings 0
Rotatable Bonds 55
Van der Waals Molecular Volume 1622.12
Topological Polar Surface Area 554.39
Hydrogen Bond Donors 20
Hydrogen Bond Acceptors 32
logP 11.04
Molar Refractivity 430.16

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Created at
-
Updated at
26th Jul 2021