Structure database (LMSD)

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LM IDLMSL01040002
Common NameLipid A -disaccharide-1-P
Systematic NameLipid A -disaccharide-1-phosphate
Synonyms-
Exact Mass
1324.8876 (neutral)    Calculate m/z:
FormulaC68H129N2O20P
CategorySaccharolipids [SL]
Main ClassAcylaminosugars [SL01]
Sub ClassTetraacylaminosugars [SL0104]
PubChem CID9776847
CHEBI ID18380
InChIKeyHLDJGHAAKRKPAV-NNLVAGNPSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C68H129N2O20P/c1-5-9-13-17-21-25-29-33-37-41-51(72)45-57(76)69-61-65(88
-59(78)47-53(74)43-39-35-31-27-23-19-15-11-7-3)63(80)55(49-71)86-67(61)85-50-56-
64(81)66(89-60(79)48-54(75)44-40-36-32-28-24-20-16-12-8-4)62(68(87-56)90-91(82,8
3)84)70-58(77)46-52(73)42-38-34-30-26-22-18-14-10-6-2/h51-56,61-68,71-75,80-81H,
5-50H2,1-4H3,(H,69,76)(H,70,77)(H2,82,83,84)/t51-,52-,53-,54-,55?,56?,61+,62+,63
-,64-,65?,66?,67-,68-/m1/s1
SMILESO1C(CO[C@H]2[C@H](C(OC(=O)C[C@H](O)CCCCCCCCCCC)[C@H](O)C(CO)O2)NC(=O)C[C@H](O)CC
CCCCCCCCC)[C@@H](O)C([C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@H]1OP(O)(=O)O)OC(=O)C[C
@H](O)CCCCCCCCCCC
MS Spectra-     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms91Rings2Aromatic Rings0Rotatable Bonds60
 van der Waals
Molecular Volume
1367.31Topological Polar
Surface Area
351.00Hydrogen
Bond Donors
11Hydrogen
Bond Acceptors
20
 logP15.68Molar
Refractivity
356.87