Structure Database (LMSD)

Common Name
AC2SGL(18:0/30:0(2Me[S],4Me[S],6Me[S],8Me[R],10Me[R],12Me[R],13OH))
Systematic Name
2-O-octadecanoyl,3-O-(2S,4S,6S,8R,10R,12R-hexamethyl)-13-O-hydroxy-triacontanoyl)-2'-sulfotrehalose
Synonyms
LM ID
LMSL03001289
Formula
C66H126O17S
Exact Mass
Calculate m/z
1222.871577
Status
Active (generated by computational methods)
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Saccharolipids [SL]
Acyltrehaloses [SL03]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Mycobacterium tuberculosis (#1773)
Actinomycetes (#1760)
Lipidomic analyses of Mycobacterium tuberculosis based on accurate mass measurements and the novel "Mtb LipidDB".,
J Lipid Res, 2011
Pubmed ID: 21285232

String Representations

InChiKey (Click to copy)
JNYYJNOETVDTQW-DKGLGEQWSA-N
InChi (Click to copy)
InChI=1S/C66H126O17S/c1-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-54(69)52(7)44-50(5)42-48(3)41-49(4)43-51(6)45-53(8)64(74)81-61-59(72)56(47-68)79-66(82-65-62(83-84(75,76)77)60(73)58(71)55(46-67)78-65)63(61)80-57(70)40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-2/h48-56,58-63,65-69,71-73H,9-47H2,1-8H3,(H,75,76,77)/t48-,49+,50-,51+,52-,53+,54?,55-,56-,58-,59-,60+,61+,62-,63-,65-,66-/m1/s1
SMILES (Click to copy)
C(O[C@@H]1[C@@H](OC([C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C(O)CCCCCCCCCCCCCCCCC)=O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@H](OS(O)(=O)=O)[C@@H](O)[C@H](O)[C@@H](CO)O1)(CCCCCCCCCCCCCCCCC)=O

Other Databases

PubChem CID
126457730

Calculated Physicochemical Properties

Heavy Atoms 84
Rings 2
Aromatic Rings 0
Rotatable Bonds 54
Van der Waals Molecular Volume 1288.30
Topological Polar Surface Area 269.41
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 17
logP 18.15
Molar Refractivity 336.47

Admin

Created at
-
Updated at
26th Oct 2021