Structure Database (LMSD)
Common Name
Cer(t15:0(14Me)/22:0(2OH[R]))
Systematic Name
N-(2R-hydroxydocosanoyl)-4R-hydroxy-14-methyl-pentadecasphinganine
Synonyms
LM ID
LMSP02030031
Formula
Exact Mass
Calculate m/z
627.580175
Sum Composition
Status
Curated
3D model of Cer(t15:0(14Me)/22:0(2OH[R]))
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
Category
Main Class
Sub Class
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Cystodytes dellechiajei
(#260824)
Ascidiacea
(#7713)
New lipids from the tunicate Cystodytes cf. dellechiajei, as PLA2 inhibitors.,
J Nat Prod, 2000
J Nat Prod, 2000
Pubmed ID:
10869204
DOI:
10.1021/np990443k
String Representations
InChiKey (Click to copy)
MDBZNSRDVWLBHE-YUYNGSOASA-N
InChi (Click to copy)
InChI=1S/C38H77NO5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-25-28-31-36(42)38(44)39-34(32-40)37(43)35(41)30-27-24-22-19-20-23-26-29-33(2)3/h33-37,40-43H,4-32H2,1-3H3,(H,39,44)/t34-,35+,36+,37-/m0/s1
SMILES (Click to copy)
[C@](CO)([H])(NC([C@H](O)CCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)[C@H](O)CCCCCCCCCC(C)C
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
44
Rings
0
Aromatic Rings
0
Rotatable Bonds
34
Van der Waals Molecular Volume
718.27
Topological Polar Surface Area
110.02
Hydrogen Bond Donors
5
Hydrogen Bond Acceptors
6
logP
10.58
Molar Refractivity
189.36
Admin
Created at
28th Aug 2019
Updated at
28th Aug 2019