Structure database (LMSD)

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LM IDLMFA01160002
Common Nameα,α'-Trehalose 6,6'-bismycolate
Systematic Name6-O-[3-hydroxy-2-tetradecyloctadec-11E-enoyl]-α-D-glucopyranosyl 6-O-[3-
hydroxy-2-tetradecyloctadec-11E-enoyl]-α-D-glucopyranoside
Synonyms-
Exact Mass
1295.0349 (neutral)    Calculate m/z:
FormulaC76H142O15
CategoryFatty Acyls [FA]
Main ClassFatty Acids and Conjugates [FA01]
Sub ClassMycolic acids [FA0116]
Alternative ClassesUnsaturated fatty acids[FA0103], Hydroxy fatty acids[FA0105]
PubChem CID44256510
KEGG IDC04465
InChIKeyVTTNQXWXPJHFRB-MXTBEFPESA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C76H142O15/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-63(77)61(55-51-47
-43-39-35-31-27-23-19-15-11-7-3)73(85)87-59-65-67(79)69(81)71(83)75(89-65)91-76-
72(84)70(82)68(80)66(90-76)60-88-74(86)62(56-52-48-44-40-36-32-28-24-20-16-12-8-
4)64(78)58-54-50-46-42-38-34-30-26-22-18-14-10-6-2/h25-26,29-30,61-72,75-84H,5-2
4,27-28,31-60H2,1-4H3/b29-25+,30-26+/t61?,62?,63?,64?,65?,66?,67-,68-,69?,70?,71
-,72?,75-,76-/m1/s1
SMILES-
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms91Rings2Aromatic Rings0Rotatable Bonds64
 van der Waals
Molecular Volume
1419.93Topological Polar
Surface Area
246.27Hydrogen
Bond Donors
8Hydrogen
Bond Acceptors
15
 logP20.36Molar
Refractivity
374.31