Structure Database (LMSD)

OH OH O O O OH OH O HO HO O HO O O S O O O
Common Name
AC2SGL(16:0/34:0(2Me[S],4Me[S],6Me[S],8Me[S],10Me[S],12Me[R],14Me[R],16Me[R],18Me[R],19OH))
Systematic Name
2-O-hexadecanoyl,3-O-(2S,4S,6S,8R,10R,12R,14R,16R,18R-nonamethyl)-19-hydroxy-tetratriacontanoyl)-2'-sulfotrehalose
Synonyms
LM ID
LMSL03001282
Formula
C71H136O17S
Exact Mass
Calculate m/z
1292.949827
Status
Active (generated by computational methods)
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

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

String Representations

InChiKey (Click to copy)
FBCCPGWFTOZAPS-YLHDVPAASA-N
InChi (Click to copy)
InChI=1S/C71H136O17S/c1-12-14-16-18-20-22-24-26-28-30-32-34-36-38-59(74)57(10)46-55(8)44-53(6)42-51(4)40-50(3)41-52(5)43-54(7)45-56(9)47-58(11)69(79)86-66-64(77)61(49-73)84-71(87-70-67(88-89(80,81)82)65(78)63(76)60(48-72)83-70)68(66)85-62(75)39-37-35-33-31-29-27-25-23-21-19-17-15-13-2/h50-61,63-68,70-74,76-78H,12-49H2,1-11H3,(H,80,81,82)/t50-,51+,52-,53+,54-,55+,56-,57+,58-,59?,60+,61+,63+,64+,65-,66-,67+,68+,70+,71+/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[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)(CCCCCCCCCCCCCCC)=O

References

Taxonomy Information

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

Other Databases

PubChem CID
126457723

Calculated Physicochemical Properties

Heavy Atoms 89
Rings 2
Aromatic Rings 0
Rotatable Bonds 56
Van der Waals Molecular Volume 1374.80
Topological Polar Surface Area 269.41
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 17
logP 19.67
Molar Refractivity 359.34

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Created at
-
Updated at
26th Oct 2021