LIPID MAPS

Structure Database (LMSD)

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Common Name

Cer(t16:0(15Me)/22:0(2OH[R]))

Systematic Name

N-(2R-hydroxydocosanoyl)-4R-hydroxy-15-methyl-hexadecasphinganine

Synonyms

LM ID

LMSP02030034

Formula

C₃₉H₇₉NO₅

Exact Mass

Calculate m/z

641.595824

Sum Composition

Cer 39:0;O4

Status

Active

Show lipids differing only in stereochemistry/bond geometry

Main

Classification

String Representations

InChiKey (Click to copy)

KBJNXFMLOQQSRM-LQDUMDOSSA-N

InChi (Click to copy)

InChI=1S/C39H79NO5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-26-29-32-37(43)39(45)40-35(33-41)38(44)36(42)31-28-25-22-20-19-21-24-27-30-34(2)3/h34-38,41-44H,4-33H2,1-3H3,(H,40,45)/t35-,36+,37+,38-/m0/s1

SMILES (Click to copy)

[C@](CO)([H])(NC([C@H](O)CCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)[C@H](O)CCCCCCCCCCC(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

163110339

Calculated Physicochemical Properties

Heavy Atoms 45

Rings 0

Aromatic Rings 0

Rotatable Bonds 35

Van der Waals Molecular Volume 735.57

Topological Polar Surface Area 110.02

Hydrogen Bond Donors 5

Hydrogen Bond Acceptors 6

logP 10.97

Molar Refractivity 193.98

Admin

Created at

28th Aug 2019

Updated at