Structure Database (LMSD)

Common Name
2-eicosyl-3-hydroxy-40-methoxy-41-methyl-heptapentacontanoic acid
Systematic Name
2-eicosyl-3-hydroxy-40-methoxy-41-methyl-heptapentacontanoic acid
Synonyms
LM ID
LMFA01160059
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)
AVLSNHTXOMLAIN-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C79H158O4/c1-5-7-9-11-13-15-17-19-21-22-41-44-48-52-56-60-64-68-72-76(79(81)82)77(80)73-69-65-61-57-53-49-45-42-39-37-35-33-31-29-27-25-23-24-26-28-30-32-34-36-38-40-43-46-50-54-58-62-66-70-74-78(83-4)75(3)71-67-63-59-55-51-47-20-18-16-14-12-10-8-6-2/h75-78,80H,5-74H2,1-4H3,(H,81,82)
SMILES (Click to copy)
C(CCCCCCCCCCCCCCCCCCCCCCCCCCCCC(OC)C(C)CCCCCCCCCCCCCCCC)CCCCCCCC(O)C(CCCCCCCCCCCCCCCCCCCC)C(=O)O

Other Databases

PubChem CID
138454200

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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