Structure Database (LMSD)

HO OH OH O O OH H OH NH H O O
Common Name
GlcAbeta-Cer(d18:0/14:0)
Systematic Name
N-(tetradecanoyl)-1-β-glucuronosyl-sphinganine
Synonyms
  • N-(myristoyl)-1-beta-glucuronosyl-sphinganine
LM ID
LMSP06030002
Formula
C38H73NO9
Exact Mass
Calculate m/z
687.528534
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Sphingolipids [SP]
Acidic glycosphingolipids [SP06]
Glucuronosphingolipids [SP0603]

String Representations

InChiKey (Click to copy)
IRPOZWRRAFKYMQ-VYVXADQWSA-N
InChi (Click to copy)
InChI=1S/C38H73NO9/c1-3-5-7-9-11-13-15-16-18-19-21-23-25-27-31(40)30(29-47-38-35(44)33(42)34(43)36(48-38)37(45)46)39-32(41)28-26-24-22-20-17-14-12-10-8-6-4-2/h30-31,33-36,38,40,42-44H,3-29H2,1-2H3,(H,39,41)(H,45,46)/t30-,31+,33-,34-,35+,36-,38+/m0/s1
SMILES (Click to copy)
O=C(CCCCCCCCCCCCC)N[C@@]([H])(CO[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](C(O)=O)O1)[C@@](O)([H])CCCCCCCCCCCCCCC

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Zymomonas mobilis (#542)
Alphaproteobacteria (#28211)
Two bacterial glycosphingolipid synthases responsible for the synthesis of glucuronosylceramide and α-galactosylceramide.,
J Biol Chem, 2020
Pubmed ID: 32518167

Other Databases

PubChem CID
171120272

Calculated Physicochemical Properties

Heavy Atoms 48
Rings 1
Aromatic Rings 0
Rotatable Bonds 32
Van der Waals Molecular Volume 738.43
Topological Polar Surface Area 167.85
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 10
logP 9.21
Molar Refractivity 193.67

Admin

Created at
4th Aug 2020
Updated at
4th Aug 2020