Structure Database (LMSD)

Common Name
Galalpha1-6Glcbeta-Cer(t17:0/22:0(2OH[R])
Systematic Name
1-O-melibiosoyl-(N-(2R-hydroxy-docosanoyl)-4R-hydroxy-16-methyl-hexadecasphinganine)
Synonyms
LM ID
LMSP05000003
Status
Active
Exact Mass
Calculate m/z
965.701474
Formula


Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

String Representations

InChiKey (Click to copy)
WUHNXGMDQSFIFL-DKNKIMLOSA-N
InChi (Click to copy)
InChI=1S/C51H99NO15/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-26-29-32-39(55)49(63)52-37(42(56)38(54)31-28-25-22-20-19-21-24-27-30-36(2)3)34-64-50-48(62)46(60)44(58)41(67-50)35-65-51-47(61)45(59)43(57)40(33-53)66-51/h36-48,50-51,53-62H,4-35H2,1-3H3,(H,52,63)/t37-,38+,39+,40+,41+,42-,43-,44+,45-,46-,47+,48+,50+,51-/m0/s1
SMILES (Click to copy)
[C@](CO[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO[C@@H]2[C@H](O)[C@@H](O)[C@@H](O)[C@@H](CO)O2)O1)([H])(NC([C@H](O)CCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)[C@H](O)CCCCCCCCCCC(C)C

References

Reference
Occurrence of Melibiose-Containing Glycosphingolipids in a Sample of a Sponge-Coral Association (Desmapsamma anchorata/Carijoa riisei).
Chem Biodivers, 2019
DOI: 10.1002/cbdv.201800401
PMID: 30417533

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Desmapsamma anchorata (#698789)
Demospongiae (#6042)
Occurrence of Melibiose-Containing Glycosphingolipids in a Sample of a Sponge-Coral Association (Desmapsamma anchorata/Carijoa riisei).,
Chem Biodivers, 2019
Pubmed ID: 30417533

Calculated Physicochemical Properties

Heavy Atoms 67
Rings 2
Aromatic Rings 0
Rotatable Bonds 41
Van der Waals Molecular Volume 1006.35
Topological Polar Surface Area 272.46
Hydrogen Bond Donors 11
Hydrogen Bond Acceptors 16
logP 10.05
Molar Refractivity 265.35

Admin

Created at
26th Feb 2021
Updated at
10th Mar 2021