Structure Database (LMSD)

Common Name
Galalpha1-6Glcbeta-Cer(t18:0/22:0(2OH[R])
Systematic Name
1-O-melibiosoyl-(N-(2R-hydroxy-docosanoyl)-4R-hydroxy-16-methyl-heptasphinganine)
Synonyms
LM ID
LMSP05000008
Formula
C52H101NO15
Exact Mass
Calculate m/z
979.717124
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sphingolipids [SP]
Neutral glycosphingolipids [SP05]
Other Neutral glycosphingolipids [SP0500]

References

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

String Representations

InChiKey (Click to copy)
ZWVREIYJUIBVBM-YOCYFNHSSA-N
InChi (Click to copy)
InChI=1S/C52H101NO15/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-24-27-30-33-40(56)50(64)53-38(43(57)39(55)32-29-26-23-21-18-19-22-25-28-31-37(2)3)35-65-51-49(63)47(61)45(59)42(68-51)36-66-52-48(62)46(60)44(58)41(34-54)67-52/h37-49,51-52,54-63H,4-36H2,1-3H3,(H,53,64)/t38-,39+,40+,41+,42+,43-,44-,45+,46-,47-,48+,49+,51+,52-/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)CCCCCCCCCCCC(C)C

Other Databases

PubChem CID
171120231

Calculated Physicochemical Properties

Heavy Atoms 68
Rings 2
Aromatic Rings 0
Rotatable Bonds 42
Van der Waals Molecular Volume 1023.65
Topological Polar Surface Area 272.46
Hydrogen Bond Donors 11
Hydrogen Bond Acceptors 16
logP 10.44
Molar Refractivity 269.96

Admin

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