Structure Database (LMSD)

OH OH O O O OH O OH O HO HO O HO O O S O O
Common Name
AC2SGL(16:0/36:0(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-hexatriacontanoyl)-2'-sulfotrehalose
Synonyms
LM ID
LMSL03001283
Formula
C73H140O17S
Exact Mass
Calculate m/z
1320.981127
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)
KVXZVVZOAUCBNA-NFCBJJTCSA-N
InChi (Click to copy)
InChI=1S/C73H140O17S/c1-12-14-16-18-20-22-24-26-27-29-30-32-34-36-38-40-61(76)59(10)48-57(8)46-55(6)44-53(4)42-52(3)43-54(5)45-56(7)47-58(9)49-60(11)71(81)88-68-66(79)63(51-75)86-73(89-72-69(90-91(82,83)84)67(80)65(78)62(50-74)85-72)70(68)87-64(77)41-39-37-35-33-31-28-25-23-21-19-17-15-13-2/h52-63,65-70,72-76,78-80H,12-51H2,1-11H3,(H,82,83,84)/t52-,53+,54-,55+,56-,57+,58-,59+,60-,61?,62+,63+,65+,66+,67-,68-,69+,70+,72+,73+/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)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)(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
126457724

Calculated Physicochemical Properties

Heavy Atoms 91
Rings 2
Aromatic Rings 0
Rotatable Bonds 58
Van der Waals Molecular Volume 1409.40
Topological Polar Surface Area 269.41
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 17
logP 20.45
Molar Refractivity 368.58

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Created at
-
Updated at
26th Oct 2021