Structure Database (LMSD)

Common Name
2-eicosyl-3-hydroxy-28,29-epoxy-30-methyl-hexatetracontanoic acid
Systematic Name
2-eicosyl-3-hydroxy-28,29-epoxy-30-methyl-hexatetracontanoic acid
Synonyms
LM ID
LMFA01160095
Formula
C67H132O4
Exact Mass
Calculate m/z
1001.01256
Sum Composition
FA 67:1;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]

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)
OTYDYPKEWJATIT-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C67H132O4/c1-4-6-8-10-12-14-16-18-20-21-28-31-35-39-43-47-51-55-59-63(67(69)70)64(68)60-56-52-48-44-40-36-32-29-26-24-22-23-25-27-30-33-37-41-45-49-53-57-61-65-66(71-65)62(3)58-54-50-46-42-38-34-19-17-15-13-11-9-7-5-2/h62-66,68H,4-61H2,1-3H3,(H,69,70)
SMILES (Click to copy)
C(CCCCCCCCCCCCCCCCC1OC1C(C)CCCCCCCCCCCCCCCC)CCCCCCCC(O)C(CCCCCCCCCCCCCCCCCCCC)C(=O)O

Other Databases

PubChem CID
171118900

Calculated Physicochemical Properties

Heavy Atoms 71
Rings 1
Aromatic Rings 0
Rotatable Bonds 62
Van der Waals Molecular Volume 1187.82
Topological Polar Surface Area 70.06
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 23.98
Molar Refractivity 315.63

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Updated at
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