Structure database (LMSD)

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LM IDLMFA01160001
Common Nameα,α'-Trehalose 6-mycolate
Systematic Name6-O-[3-hydroxy-2-tetradecyloctadec-11E-enoyl]-α-D-glucopyranosyl α-D-
glucopyranoside
Synonyms-
Exact Mass
818.5755 (neutral)    Calculate m/z:
FormulaC44H82O13
CategoryFatty Acyls [FA]
Main ClassFatty Acids and Conjugates [FA01]
Sub ClassMycolic acids [FA0116]
Alternative ClassesUnsaturated fatty acids[FA0103], Hydroxy fatty acids[FA0105]
PubChem CID44256509
KEGG IDC04218
InChIKeyDIYJLQPZULMTGY-NMNNBBGYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C44H82O13/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(46)32(28-26-24-22
-20-18-16-14-12-10-8-6-4-2)42(53)54-31-35-37(48)39(50)41(52)44(56-35)57-43-40(51
)38(49)36(47)34(30-45)55-43/h13,15,32-41,43-52H,3-12,14,16-31H2,1-2H3/b15-13+/t3
2?,33?,34?,35?,36-,37-,38?,39?,40-,41?,43-,44-/m1/s1
SMILES-
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms57Rings2Aromatic Rings0Rotatable Bonds34
 van der Waals
Molecular Volume
854.03Topological Polar
Surface Area
219.97Hydrogen
Bond Donors
8Hydrogen
Bond Acceptors
13
 logP9.20Molar
Refractivity
224.51