LIPID MAPS

Structure Database (LMSD)

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Common Name

Agelasphin-7a

Systematic Name

N-(2S-hydroxy-tetracosanoyl)-1-α-galactosyl-16-methyl-octadecasphinganine

Synonyms

LM ID

LMSP05010182

Formula

C₄₉H₉₇NO₁₀

Exact Mass

Calculate m/z

859.711249

Sum Composition

HexCer 43:0;O4

Abbrev Chains

GalCer 19:0;O3/24:0;O

Status

Active

Show lipids differing only in stereochemistry/bond geometry

Main

Classification

String Representations

InChiKey (Click to copy)

CWDKQZNZOJUUBP-QEXKGCFFSA-N

InChi (Click to copy)

InChI=1S/C49H97NO10/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-27-30-33-36-42(53)48(58)50-40(38-59-49-47(57)46(56)45(55)43(37-51)60-49)44(54)41(52)35-32-29-26-24-21-22-25-28-31-34-39(3)5-2/h39-47,49,51-57H,4-38H2,1-3H3,(H,50,58)/t39?,40-,41+,42-,43+,44-,45-,46-,47+,49-/m0/s1

SMILES (Click to copy)

[C@](CO[C@@H]1[C@H](O)[C@@H](O)[C@@H](O)[C@@H](CO)O1)([H])(NC([C@@H](O)CCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)[C@H](O)CCCCCCCCCCCC(C)CC

References

Taxonomy Information

Curated from

NCBI taxonomy class

Reference

Agelas mauritiana (#85777)

Demospongiae (#6042)

Synthesis and stereochemistry of agelasphin-9b,
Tetrahedron Letts, 1993

DOI: 10.1016/S0040-4039(00)73890-1

Other Databases

PubChem CID

171119199

Calculated Physicochemical Properties

Heavy Atoms 60

Rings 1

Aromatic Rings

Rotatable Bonds 42

Van der Waals Molecular Volume 940.16

Topological Polar Surface Area 191.24

Hydrogen Bond Donors 8

Hydrogen Bond Acceptors 11

logP 12.07

Molar Refractivity 248.13

Admin

Created at

19th Jul 2021

Updated at