Structure Database (LMSD)

Common Name
2-docosyl-3-hydroxy-heptatriaconta-20Z-enoic acid
Systematic Name
2-docosyl-3-hydroxy-heptatriaconta-20Z-enoic acid
Synonyms
LM ID
LMFA01160047
Formula
C59H116O3
Exact Mass
Calculate m/z
872.892445
Sum Composition
FA 59:1;O
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty Acids and Conjugates [FA01]
Mycolic acids [FA0116]
Unsaturated fatty acids [FA0103]
Hydroxy fatty acids [FA0105]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Mycobacterium tuberculosis (#1773)
Actinomycetes (#1760)
Accurate molecular mass determination of mycolic acids by MALDI-TOF mass spectrometry.,
Anal Chem, 2001
Pubmed ID: 11575804

String Representations

InChiKey (Click to copy)
XOOOPNXNBDMLIV-FLWNBWAVSA-N
InChi (Click to copy)
InChI=1S/C59H116O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-27-28-29-30-31-32-33-34-35-36-38-40-42-44-46-48-50-52-54-56-58(60)57(59(61)62)55-53-51-49-47-45-43-41-39-37-24-22-20-18-16-14-12-10-8-6-4-2/h29-30,57-58,60H,3-28,31-56H2,1-2H3,(H,61,62)/b30-29-
SMILES (Click to copy)
C(CCCCCCCC/C=C\CCCCCCCCCCCCCCCC)CCCCCCCC(O)C(CCCCCCCCCCCCCCCCCCCCCC)C(=O)O

Other Databases

PubChem CID
138454188

Calculated Physicochemical Properties

Heavy Atoms 62
Rings 0
Aromatic Rings 0
Rotatable Bonds 55
Van der Waals Molecular Volume 1050.35
Topological Polar Surface Area 57.53
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 3
logP 21.22
Molar Refractivity 278.22

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Created at
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Updated at
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