LIPID MAPS

Structure Database (LMSD)

View 3D

Download as... MDLMOL SDF CSV TSV PNG

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

C₃₈H₇₇NO₅

Exact Mass

Calculate m/z

627.580174

Sum Composition

Cer 38:0;O4

Status

Active

Show lipids differing only in stereochemistry/bond geometry

Main

Classification

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

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

Pubmed ID: 10869204

Other Databases

PubChem CID

10371786

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