LIPID MAPS

Structure Database (LMSD)

View 3D

Download as... MDLMOL SDF CSV TSV PNG

Common Name

Mooreaside A

Systematic Name

N-(pentacosanoyl)-1-β-glucosyl-heptadecasphing-5E-enine

Synonyms

GlcCer(d17:1(5E)/25:0)

LM ID

LMSP05010127

Formula

C₄₈H₉₃NO₈

Exact Mass

Calculate m/z

811.690119

Sum Composition

HexCer 42:1;O2

Abbrev Chains

GlcCer 17:1;O2/25:0

Status

Active

Show lipids differing only in stereochemistry/bond geometry

Main

Classification

String Representations

InChiKey (Click to copy)

DJXVTSAPDGAYAX-JPUVSGHGSA-N

InChi (Click to copy)

InChI=1S/C48H93NO8/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-44(52)49-41(40-56-48-47(55)46(54)45(53)43(39-50)57-48)42(51)37-35-33-31-29-27-16-14-12-10-8-6-4-2/h33,35,41-43,45-48,50-51,53-55H,3-32,34,36-40H2,1-2H3,(H,49,52)/b35-33+/t41-,42+,43+,45+,46-,47+,48+/m0/s1

SMILES (Click to copy)

CCCCCCCCCCC/C=C/C[C@@]([H])(O)[C@@]([H])(NC(=O)CCCCCCCCCCCCCCCCCCCCCCCC)CO[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O1

References

Taxonomy Information

Curated from

NCBI taxonomy class

Reference

Moorena producens (#1155739)

New Cerebroside and Nucleoside Derivatives from a Red Sea Strain of the Marine Cyanobacterium Moorea producens.,
Molecules, 2016

Pubmed ID: 27005610

DOI: 10.3390/molecules21030324

Other Databases

PubChem CID

132580956

Calculated Physicochemical Properties

Heavy Atoms 57

Rings 1

Aromatic Rings 0

Rotatable Bonds 41

Van der Waals Molecular Volume 902.64

Topological Polar Surface Area 150.78

Hydrogen Bond Donors 6

Hydrogen Bond Acceptors 9

logP 13.08

Molar Refractivity 239.69

Admin

Created at

27th Aug 2020

Updated at