Structure Database (LMSD)

Common Name
2-eicosyl-3-hydroxy-36-methoxy-37-methyl-heptapentacontanoic acid
Systematic Name
2-eicosyl-3-hydroxy-36-methoxy-37-methyl-heptapentacontanoic acid
Synonyms
LM ID
LMFA01160058
Formula
C79H158O4
Exact Mass
Calculate m/z
1171.21601
Sum Composition
FA 79:0;O2
Status
Curated
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]
Branched fatty acids [FA0102]
Hydroxy fatty acids [FA0105]
Methoxy fatty acids [FA0108]

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)
QCEQELHEBFAYRA-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C79H158O4/c1-5-7-9-11-13-15-17-19-21-23-39-43-47-51-55-59-63-67-71-75(3)78(83-4)74-70-66-62-58-54-50-46-42-38-36-34-32-30-28-26-25-27-29-31-33-35-37-41-45-49-53-57-61-65-69-73-77(80)76(79(81)82)72-68-64-60-56-52-48-44-40-24-22-20-18-16-14-12-10-8-6-2/h75-78,80H,5-74H2,1-4H3,(H,81,82)
SMILES (Click to copy)
C(CCCCCCCCCCCCCCCCCCCCCCCCC(OC)C(C)CCCCCCCCCCCCCCCCCCCC)CCCCCCCC(O)C(CCCCCCCCCCCCCCCCCCCC)C(=O)O

Other Databases

PubChem CID
138454199

Calculated Physicochemical Properties

Heavy Atoms 83
Rings 0
Aromatic Rings 0
Rotatable Bonds 75
Van der Waals Molecular Volume 1407.78
Topological Polar Surface Area 66.76
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 28.62
Molar Refractivity 372.66

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Updated at
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