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Mycolic acid IIa

CAT: 0804-HY-N15644Size: 1 EachDry Ice: NoHazardous: No
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Description
Mycolic acid IIa is a structural lipid component of mycobacterial cell wall. Mycolic acid IIa can be isolated from Mycobacterium bovis BCG. Mycolic acid IIa significantly modulates membrane permeability and stability, promising for mycobacterium tuberculosis infection research[1].
CAS Number
23599-54-4
UNSPSC
12352211
Target
Bacterial
Related Pathways
Anti-infection
Field of Research
Infection
Smiles
CCCCCCCCCCCCCCCCCC[C@H](C)[C@@H](OC)CCCCCCCCCCCCCCCC[C@@H]1[C@@H](C1)CCCCCCCCCCCCCCCCC[C@@H](O)[C@H](C(O)=O)CCCCCCCCCCCCCCCCCCCCCCCC
Molecular Formula
C85H168O4
Molecular Weight
1254.24
References & Citations
[1]Villeneuve M, et al. Conformational behavior of oxygenated mycobacterial mycolic acids from Mycobacterium bovis BCG. Biochim Biophys Acta. 2007 Jul;1768 (7) :1717-26.
Shipping Conditions
Room temperature
Scientific Category
Natural Products
Clinical Information
No Development Reported

Chemical Information

Mycolic acid IIa
CAS Number23599-54-4
PubChem CID75995809
IUPAC Name2-[1-hydroxy-18-[2-(17-methoxy-18-methylhexatriacontyl)cyclopropyl]octadecyl]hexacosanoic acid
Molecular FormulaC85H168O4
Molecular Weight1254.2
XLogP40.2
Topological Polar Surface Area66.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count79
Heavy Atom Count89
Formal Charge0
Complexity1330
SMILES
CCCCCCCCCCCCCCCCCCCCCCCCC(C(CCCCCCCCCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCC(C(C)CCCCCCCCCCCCCCCCCC)OC)O)C(=O)O
InChI
InChI=1S/C85H168O4/c1-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-32-39-45-51-57-63-69-75-82(85(87)88)83(86)76-70-64-58-52-46-40-33-29-31-37-43-49-55-61-67-73-80-78-81(80)74-68-62-56-50-44-38-34-35-41-47-53-59-65-71-77-84(89-4)79(3)72-66-60-54-48-42-36-30-22-20-18-16-14-12-10-8-6-2/h79-84,86H,5-78H2,1-4H3,(H,87,88)
InChIKey
AAIWMXAOKUXQTP-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Mycolic acid IIa
CAS: 23599-54-4
CID: 75995809
Formula: C85H168O4
MW: 1254.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1254.2
XLogP340.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count79
Exact Mass1253.29426384
Monoisotopic Mass1253.29426384
Topological Polar Surface Area66.8 Ų
Heavy Atom Count89
Formal Charge0
Complexity1330
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count6
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
TN11396-01Mycolic acid IIa
TN11302-01α-Mycolic acid (C80)
GTR19266203-01α-Mycolic acid, keto cis
MBS1217234-01Recombinant Mycobacterium tuberculosis Mycolic acid methyltransferase MmaA1 (mmaA1)
MBS1260721-01Recombinant Mycobacterium bovis Mycolic acid methyltransferase MmaA1 (cmaD)
MBS1058094-01Recombinant Mycobacterium tuberculosis Methoxy mycolic acid synthase MmaA3 (mmaA3)
MBS1424025-01Recombinant Mycobacterium bovis Cyclopropane mycolic acid synthase MmaA2 (cmaC)
MBS1368888-01Recombinant Mycobacterium tuberculosis Cyclopropane mycolic acid synthase MmaA2 (mmaA2)
MBS1219069-01Recombinant Mycobacterium bovis Cyclopropane mycolic acid synthase 2 (cmaA2)
MBS1260666-01Recombinant Mycobacterium tuberculosis Cyclopropane mycolic acid synthase 1 (cmaA1)

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