Structure Database (LMSD)

Common Name
2-docosyl-3-hydroxy-hentetraconta-20Z-enoic acid
Systematic Name
2-docosyl-3-hydroxy-hentetraconta-20Z-enoic acid
Synonyms
LM ID
LMFA01160049
Formula
C63H124O3
Exact Mass
Calculate m/z
928.955045
Sum Composition
FA 63:1;O
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]
Unsaturated fatty acids [FA0103]
Hydroxy fatty acids [FA0105]

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)
KDUWCIBLTSVAOQ-YHZPTAEISA-N
InChi (Click to copy)
InChI=1S/C63H124O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-42-44-46-48-50-52-54-56-58-60-62(64)61(63(65)66)59-57-55-53-51-49-47-45-43-41-24-22-20-18-16-14-12-10-8-6-4-2/h33-34,61-62,64H,3-32,35-60H2,1-2H3,(H,65,66)/b34-33-
SMILES (Click to copy)
C(CCCCCCCC/C=C\CCCCCCCCCCCCCCCCCCCC)CCCCCCCC(O)C(CCCCCCCCCCCCCCCCCCCCCC)C(=O)O

Other Databases

PubChem CID
138454190

Calculated Physicochemical Properties

Heavy Atoms 66
Rings 0
Aromatic Rings 0
Rotatable Bonds 59
Van der Waals Molecular Volume 1119.55
Topological Polar Surface Area 57.53
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 3
logP 22.78
Molar Refractivity 296.68

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Created at
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Updated at
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