Structure Database (LMSD)

Common Name
AC2SGL(18:0/30:0(2Me[S],4Me[S],6Me[S],8Me[S],10Me[R],12Me[R],14Me[R],15OH))
Systematic Name
2-O-octadecanoyl,3-O-(2S,4S,6S,8R,10R,12R,14R-heptamethyl)-15-hydroxy-triacontanoyl)-2'-sulfotrehalose
Synonyms
LM ID
LMSL03001290
Formula
C67H128O17S
Exact Mass
Calculate m/z
1236.887227
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)
WQMBSIMZSKYVIG-FYEICLEOSA-N
InChi (Click to copy)
InChI=1S/C67H128O17S/c1-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-39-58(71)81-64-62(60(73)57(47-69)80-67(64)83-66-63(84-85(76,77)78)61(74)59(72)56(46-68)79-66)82-65(75)54(9)45-52(7)43-50(5)41-48(3)40-49(4)42-51(6)44-53(8)55(70)38-36-34-32-30-28-26-23-21-19-17-15-13-11-2/h48-57,59-64,66-70,72-74H,10-47H2,1-9H3,(H,76,77,78)/t48-,49+,50-,51+,52-,53+,54-,55?,56+,57+,59+,60+,61-,62-,63+,64+,66+,67+/m0/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[C@@H](C)C(O)CCCCCCCCCCCCCCC)=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
126457731

Calculated Physicochemical Properties

Heavy Atoms 85
Rings 2
Aromatic Rings 0
Rotatable Bonds 54
Van der Waals Molecular Volume 1305.60
Topological Polar Surface Area 269.41
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 17
logP 18.40
Molar Refractivity 341.01

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Created at
-
Updated at
26th Oct 2021