Structure Database (LMSD)

Systematic Name
Manβ1-4Glcβ-Cer(d18:1/26:0)
Synonyms
LM ID
LMSP0501AD06
Formula
C56H107NO13
Exact Mass
Calculate m/z
1001.774244
Sum Composition
Hex2Cer 44:1;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]
Simple Glc series [SP0501]

String Representations

InChiKey (Click to copy)
IQRQEGPSHLXODZ-IFKCQTHWSA-N
InChi (Click to copy)
InChI=1S/C56H107NO13/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-48(61)57-44(45(60)39-37-35-33-31-29-27-16-14-12-10-8-6-4-2)43-67-55-53(66)51(64)54(47(42-59)69-55)70-56-52(65)50(63)49(62)46(41-58)68-56/h37,39,44-47,49-56,58-60,62-66H,3-36,38,40-43H2,1-2H3,(H,57,61)/b39-37+/t44-,45+,46+,47+,49+,50-,51+,52-,53+,54+,55+,56-/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](O)[C@@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC

Other Databases

PubChem CID
44260161

Calculated Physicochemical Properties

Heavy Atoms 70
Rings 2
Aromatic Rings 0
Rotatable Bonds 46
Van der Waals Molecular Volume 1072.63
Topological Polar Surface Area 232.00
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 13
logP 13.40
Molar Refractivity 284.60

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Created at
-
Updated at
26th Jul 2021