LIPID MAPS

Structure Database (LMSD)

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Common Name

Alkalimonas delamerensis Lipid A Penta-acyl form

Systematic Name

Synonyms

LM ID

LMSL01050002

Formula

C₇₀H₁₃₂N₂O₂₃P₂

Exact Mass

Calculate m/z

1430.869619

Status

Active

Show lipids differing only in stereochemistry/bond geometry

Main

Classification

String Representations

InChiKey (Click to copy)

MUSMANHMXROOTP-XMHDWVHVSA-N

InChi (Click to copy)

InChI=1S/C70H132N2O23P2/c1-6-11-16-21-26-27-32-37-42-47-61(78)90-55(45-40-35-30-24-19-14-9-4)50-59(76)72-64-68(93-62(79)48-53(74)43-38-33-28-22-17-12-7-2)67(94-96(82,83)84)56(51-73)91-69(64)88-52-57-65(80)66(81)63(70(92-57)95-97(85,86)87)71-58(75)49-54(44-39-34-29-23-18-13-8-3)89-60(77)46-41-36-31-25-20-15-10-5/h53-57,63-70,73-74,80-81H,6-52H2,1-5H3,(H,71,75)(H,72,76)(H2,82,83,84)(H2,85,86,87)/t53-,54-,55-,56-,57-,63-,64-,65-,66-,67-,68-,69-,70-/m1/s1

SMILES (Click to copy)

O(P(O)(=O)O)[C@@H]1[C@H](NC(=O)C[C@H](OC(CCCCCCCCC)=O)CCCCCCCCC)[C@@H](O)[C@H](O)[C@@H](CO[C@H]2[C@H](NC(=O)C[C@H](OC(=O)CCCCCCCCCCC)CCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCC)[C@H](OP(O)(O)=O)[C@@H](CO)O2)O1

References

Taxonomy Information

Curated from

NCBI taxonomy class

Reference

Alkalimonas delamerensis (#265981)

Gammaproteobacteria (#1236)

Structure and Immunological Activity of the Lipopolysaccharide Isolated from the Species Alkalimonas delamerensis.,
Eur.J.Org.Chem, 2013

DOI: 10.1002/ejoc.201201702>10.1002/ejoc.201201702

Other Databases

PubChem CID

139583276

Calculated Physicochemical Properties

Heavy Atoms 97

Rings 2

Aromatic Rings 0

Rotatable Bonds 64

Van der Waals Molecular Volume 1445.47

Topological Polar Surface Area 383.37

Hydrogen Bond Donors 10

Hydrogen Bond Acceptors 25

logP 17.45

Molar Refractivity 375.15

Admin

Created at

24th Jun 2020

Updated at