Structure Database (LMSD)

Common Name
2-docosyl-3-hydroxy-32-methoxy-33-methyl-henpentacontanoic acid
Systematic Name
2-docosyl-3-hydroxy-32-methoxy-33-methyl-henpentacontanoic acid
Synonyms
LM ID
LMFA01160063
Formula
C75H150O4
Exact Mass
Calculate m/z
1115.15341
Sum Composition
FA 75:0;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)
XZQSNCNZZSHSAM-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C75H150O4/c1-5-7-9-11-13-15-17-19-21-23-24-33-36-40-44-48-52-56-60-64-68-72(75(77)78)73(76)69-65-61-57-53-49-45-41-37-34-31-29-27-25-26-28-30-32-35-38-42-46-50-54-58-62-66-70-74(79-4)71(3)67-63-59-55-51-47-43-39-22-20-18-16-14-12-10-8-6-2/h71-74,76H,5-70H2,1-4H3,(H,77,78)
SMILES (Click to copy)
C(CCCCCCCCCCCCCCCCCCCCC(OC)C(C)CCCCCCCCCCCCCCCCCC)CCCCCCCC(O)C(CCCCCCCCCCCCCCCCCCCCCC)C(=O)O

Other Databases

PubChem CID
138454204

Calculated Physicochemical Properties

Heavy Atoms 79
Rings 0
Aromatic Rings 0
Rotatable Bonds 71
Van der Waals Molecular Volume 1338.58
Topological Polar Surface Area 66.76
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 27.06
Molar Refractivity 354.19

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Updated at
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