Structure Database (LMSD)

Common Name
36:6(5Z,9Z,12Z,15Z,18Z,21Z)(34Me[S])
Systematic Name
34S-methyl-5Z,9Z,12Z,15Z,18Z,21Z-hexatriacontahexaenoic acid
Synonyms
LM ID
LMFA01020341
Formula
C37H62O2
Exact Mass
Calculate m/z
538.47498
Sum Composition
FA 37:6
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty Acids and Conjugates [FA01]
Branched fatty acids [FA0102]
Unsaturated fatty acids [FA0103]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Ephydatia syriaca (#1191330)
Demospongiae (#6042)
Syriacin, a novel unusual sulfated ceramide glycoside from the freshwater sponge Ephydatia syriaca (Porifera, Demospongiae, Spongillidae),
Tetrahedron, 2006

String Representations

InChiKey (Click to copy)
WZYYIDLMIGUSFJ-NZRYQGRQSA-N
InChi (Click to copy)
InChI=1S/C37H62O2/c1-3-36(2)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37(38)39/h4,6-7,9-10,12-13,15,19,21,27,29,36H,3,5,8,11,14,16-18,20,22-26,28,30-35H2,1-2H3,(H,38,39)/b6-4-,9-7-,12-10-,15-13-,21-19-,29-27-/t36-/m0/s1
SMILES (Click to copy)
C(CCC/C=C\CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCC[C@@H](C)CC)(=O)O

Other Databases

PubChem CID
52921771

Calculated Physicochemical Properties

Heavy Atoms 39
Rings 0
Aromatic Rings 0
Rotatable Bonds 28
Van der Waals Molecular Volume 647.76
Topological Polar Surface Area 37.30
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 12.26
Molar Refractivity 174.27

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Created at
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Updated at
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