LIPID MAPS

Structure Database (LMSD)

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Common Name

Agelasphin-7a

Systematic Name

N-(2S-hydroxy-tetracosanoyl)-1-α-galactosyl-hexadecasphinganine

Synonyms

LM ID

LMSP05010181

Formula

C₄₆H₉₁NO₁₀

Exact Mass

Calculate m/z

817.664299

Sum Composition

HexCer 40:0;O4

Abbrev Chains

GalCer 16:0;O3/24:0;O

Status

Active

Show lipids differing only in stereochemistry/bond geometry

Main

Classification

String Representations

InChiKey (Click to copy)

SCUZCUUKWLRMKB-DFNMXRIHSA-N

InChi (Click to copy)

InChI=1S/C46H91NO10/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-26-28-30-32-34-39(50)45(55)47-37(36-56-46-44(54)43(53)42(52)40(35-48)57-46)41(51)38(49)33-31-29-27-25-14-12-10-8-6-4-2/h37-44,46,48-54H,3-36H2,1-2H3,(H,47,55)/t37-,38+,39-,40+,41-,42-,43-,44+,46-/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

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

171119198

Calculated Physicochemical Properties

Heavy Atoms 57

Rings 1

Aromatic Rings

Rotatable Bonds 40

Van der Waals Molecular Volume 888.26

Topological Polar Surface Area 191.24

Hydrogen Bond Donors 8

Hydrogen Bond Acceptors 11

logP 11.04

Molar Refractivity 234.35

Admin

Created at

19th Jul 2021

Updated at