Structure Database (LMSD)

Systematic Name
Fucα1-2Galα1-3Galβ1-4Glcβ-Cer(d18:1/16:0)
Synonyms
LM ID
LMSP0506AA01
Formula
C58H107NO22
Exact Mass
Calculate m/z
1169.728479
Sum Composition
Hex(3)-Fuc-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]
Galalpha1-3Galbeta1-4Glc- (Isoglobo series) [SP0506]

String Representations

InChiKey (Click to copy)
QBUZAZROCUYNAM-JYFCPAHASA-N
InChi (Click to copy)
InChI=1S/C58H107NO22/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-38(63)37(59-42(64)31-29-27-25-23-21-19-17-15-13-11-9-7-5-2)35-74-55-50(72)48(70)52(41(34-62)78-55)79-57-51(73)53(45(67)40(33-61)76-57)80-58-54(47(69)44(66)39(32-60)77-58)81-56-49(71)46(68)43(65)36(3)75-56/h28,30,36-41,43-58,60-63,65-73H,4-27,29,31-35H2,1-3H3,(H,59,64)/b30-28+/t36-,37+,38-,39-,40-,41-,43-,44+,45+,46-,47+,48-,49+,50-,51-,52-,53+,54-,55-,56-,57+,58-/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](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O[C@H]3O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC

Other Databases

PubChem CID
44261852

Calculated Physicochemical Properties

Heavy Atoms 81
Rings 4
Aromatic Rings 0
Rotatable Bonds 41
Van der Waals Molecular Volume 1161.62
Topological Polar Surface Area 374.21
Hydrogen Bond Donors 14
Hydrogen Bond Acceptors 23
logP 9.33
Molar Refractivity 307.90

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Created at
-
Updated at
26th Jul 2021