LIPID MAPS

Structure Database (LMSD)

View 3D

Download as... MDLMOL SDF CSV TSV PNG

Systematic Name

Manα1-3Manβ1-4Glcβ-Cer(d18:1/20:0)

Synonyms

LM ID

LMSP0507AA03

Formula

C₅₆H₁₀₅NO₁₈

Exact Mass

Calculate m/z

1079.733169

Sum Composition

Hex(3)-Cer 38:1;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Main

Classification

String Representations

InChiKey (Click to copy)

BHUWZGFARMOALN-CFXXYMGCSA-N

InChi (Click to copy)

InChI=1S/C56H105NO18/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-44(62)57-39(40(61)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2)38-70-54-50(68)48(66)52(43(37-60)73-54)74-56-51(69)53(46(64)42(36-59)72-56)75-55-49(67)47(65)45(63)41(35-58)71-55/h31,33,39-43,45-56,58-61,63-69H,3-30,32,34-38H2,1-2H3,(H,57,62)/b33-31+/t39-,40+,41+,42+,43+,45+,46+,47-,48+,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]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC

References

Taxonomy Information

Curated from

NCBI taxonomy class

Reference

Mollusca (#6447)

Derived from http://www.sphingomap.org/

Other Databases

PubChem CID

44261942

Calculated Physicochemical Properties

Heavy Atoms 75

Rings 3

Aromatic Rings 0

Rotatable Bonds 43

Van der Waals Molecular Volume 1104.22

Topological Polar Surface Area 313.22

Hydrogen Bond Donors 12

Hydrogen Bond Acceptors 18

logP 10.60

Molar Refractivity 292.59

Admin

Created at

Updated at

21st Jul 2021