LIPID MAPS

Structure Database (LMSD)

View 3D

Download as... MDLMOL SDF CSV TSV PNG

Systematic Name

Manα1-3Manβ1-4Glcβ-Cer(d18:1/18:0)

Synonyms

LM ID

LMSP0507AA02

Formula

C₅₄H₁₀₁NO₁₈

Exact Mass

Calculate m/z

1051.701869

Sum Composition

Hex(3)-Cer 36:1;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Main

Classification

String Representations

InChiKey (Click to copy)

SBJWPDBWSODSFG-LGZCWVNPSA-N

InChi (Click to copy)

InChI=1S/C54H101NO18/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-42(60)55-37(38(59)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2)36-68-52-48(66)46(64)50(41(35-58)71-52)72-54-49(67)51(44(62)40(34-57)70-54)73-53-47(65)45(63)43(61)39(33-56)69-53/h29,31,37-41,43-54,56-59,61-67H,3-28,30,32-36H2,1-2H3,(H,55,60)/b31-29+/t37-,38+,39+,40+,41+,43+,44+,45-,46+,47-,48+,49-,50+,51-,52+,53+,54-/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(CCCCCCCCCCCCCCCCC)=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

44261941

Calculated Physicochemical Properties

Heavy Atoms 73

Rings 3

Aromatic Rings 0

Rotatable Bonds 41

Van der Waals Molecular Volume 1069.62

Topological Polar Surface Area 313.22

Hydrogen Bond Donors 12

Hydrogen Bond Acceptors 18

logP 9.82

Molar Refractivity 283.35

Admin

Created at

Updated at

21st Jul 2021