Structure Database (LMSD)

Common Name
2-eicosyl-3-hydroxy-36-methoxy-37-methyl-pentapentacontanoic acid
Systematic Name
2-eicosyl-3-hydroxy-36-methoxy-37-methyl-pentapentacontanoic acid
Synonyms
LM ID
LMFA01160057
Formula
C77H154O4
Exact Mass
Calculate m/z
1143.18471
Sum Composition
FA 77:0;O2
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]
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)
PLMQSAQCPNXAAZ-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C77H154O4/c1-5-7-9-11-13-15-17-19-21-23-38-42-46-50-54-58-62-66-70-74(77(79)80)75(78)71-67-63-59-55-51-47-43-39-36-34-32-30-28-26-24-25-27-29-31-33-35-37-40-44-48-52-56-60-64-68-72-76(81-4)73(3)69-65-61-57-53-49-45-41-22-20-18-16-14-12-10-8-6-2/h73-76,78H,5-72H2,1-4H3,(H,79,80)
SMILES (Click to copy)
C(CCCCCCCCCCCCCCCCCCCCCCCCC(OC)C(C)CCCCCCCCCCCCCCCCCC)CCCCCCCC(O)C(CCCCCCCCCCCCCCCCCCCC)C(=O)O

Other Databases

PubChem CID
138454198

Calculated Physicochemical Properties

Heavy Atoms 81
Rings 0
Aromatic Rings 0
Rotatable Bonds 73
Van der Waals Molecular Volume 1373.18
Topological Polar Surface Area 66.76
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 27.84
Molar Refractivity 363.42

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Updated at
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