Structure Database (LMSD)

Common Name
LacCer(d16:0/23:0)
Systematic Name
N-(tricosanoyl)-1-β-lactosyl-hexadecasphinganine
Synonyms
LM ID
LMSP05010123
Formula
C51H99NO13
Exact Mass
Calculate m/z
933.711644
Sum Composition
Hex2Cer 39:0;O2
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sphingolipids [SP]
Neutral glycosphingolipids [SP05]
Simple Glc series [SP0501]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Bos taurus (#9913)
Mammalia (#40674)
Comprehensive Characterization of Bovine Milk Lipids: Phospholipids, Sphingolipids, Glycolipids, and Ceramides.,
J Agric Food Chem, 2020
Pubmed ID: 32369354

String Representations

InChiKey (Click to copy)
JSHRPKKFCUHKJU-UGGWONKASA-N
InChi (Click to copy)
InChI=1S/C51H99NO13/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-25-27-29-31-33-35-43(56)52-39(40(55)34-32-30-28-26-24-14-12-10-8-6-4-2)38-62-50-48(61)46(59)49(42(37-54)64-50)65-51-47(60)45(58)44(57)41(36-53)63-51/h39-42,44-51,53-55,57-61H,3-38H2,1-2H3,(H,52,56)/t39-,40+,41+,42+,44-,45-,46+,47+,48+,49+,50+,51-/m0/s1
SMILES (Click to copy)
O(C[C@]([H])(NC(=O)CCCCCCCCCCCCCCCCCCCCCC)[C@@](O)([H])CCCCCCCCCCCCC)[C@H]1[C@H](O)[C@@H](O)[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O)[C@@H](CO)O2)[C@@H](CO)O1

Other Databases

PubChem CID
145717169

Calculated Physicochemical Properties

Heavy Atoms 65
Rings 2
Aromatic Rings 0
Rotatable Bonds 42
Van der Waals Molecular Volume 988.77
Topological Polar Surface Area 232.00
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 14
logP 11.68
Molar Refractivity 261.61

Admin

Created at
5th Jun 2020
Updated at
5th Jun 2020