LIPID MAPS

Structure Database (LMSD)

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Common Name

Phakellioside B

Systematic Name

N-(2S-methoxy-20,26-diketo-26-glucuronyl-5Z-hexadocosenoyl) tyramine

Synonyms

LM ID

LMFA08020467

Formula

C₄₁H₆₅NO₁₂

Exact Mass

Calculate m/z

763.45068

Status

Curated

Show lipids differing only in stereochemistry/bond geometry

Classification

References

Taxonomy Information

Curated from

NCBI taxonomy class

Reference

unclassified Phakellia (#2635463)

Demospongiae (#6042)

Isolation and Characterization of Glycosylated Fatty Acid Amides from the Norwegian Deep-Sea Sponge <i>Phakellia</i> sp.,
Mar Drugs, 2026

Pubmed ID: 42646464

DOI: 10.3390/md24080264

String Representations

InChiKey (Click to copy)

LNSLHAVGDXXEIM-NMXWYRSYSA-N

InChi (Click to copy)

InChI=1S/C41H65NO12/c1-52-34(39(49)42-28-27-30-23-25-33(45)26-24-30)22-16-9-5-4-8-13-19-32(44)21-15-11-14-20-31(43)18-12-7-3-2-6-10-17-29-53-41-37(48)35(46)36(47)38(54-41)40(50)51/h5,9,23-26,34-38,41,45-48H,2-4,6-8,10-22,27-29H2,1H3,(H,42,49)(H,50,51)/b9-5-/t34-,35-,36-,37+,38-,41+/m0/s1

SMILES (Click to copy)

N(C([C@@H](OC)CC/C=C\CCCCC(=O)CCCCCC(=O)CCCCCCCCCO[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](C(=O)O)O1)=O)CCC1C=CC(O)=CC=1

Calculated Physicochemical Properties

Heavy Atoms 54

Rings 2

Aromatic Rings 1

Rotatable Bonds 31

Van der Waals Molecular Volume 777.60

Topological Polar Surface Area 211.22

Hydrogen Bond Donors 6

Hydrogen Bond Acceptors 13

logP 7.37

Molar Refractivity 206.82

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Created at

11th Sep 2026

Updated at