Structure database (LMSD)

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LM IDLMSL02000001
Common NameKdo2-lipid A
Systematic NameKdo2-lipid A
Synonyms-
Exact Mass
2237.3360 (neutral)    Calculate m/z:
FormulaC110H202N2O39P2
CategorySaccharolipids [SL]
Main ClassAcylaminosugar glycans [SL02]
Sub Class-
PubChem CID5771770
CHEBI ID27963
InChIKeyDIXUKJUHGLIZGU-AWSPPZEXSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C110H202N2O39P2/c1-7-13-19-25-31-37-38-44-50-56-62-68-92(123)142-82(66-60-54-48-42-35-29-23-17-11-5)72-94(125)146-104-96(112-90(121)71-81(65-59-53-47-41-34-28-22-16-10-4)141-91(122)67-61-55-49-43-36-30-24-18-12-6)105(144-88(102(104)150-152(133,134)135)78-140-109(107(129)130)74-86(98(127)101(148-109)85(119)76-114)147-110(108(131)132)73-83(117)97(126)100(149-110)84(118)75-113)139-77-87-99(128)103(145-93(124)70-80(116)64-58-52-46-40-33-27-21-15-9-3)95(106(143-87)151-153(136,137)138)111-89(120)69-79(115)63-57-51-45-39-32-26-20-14-8-2/h79-88,95-106,113-119,126-128H,7-78H2,1-6H3,(H,111,120)(H,112,121)(H,129,130)(H,131,132)(H2,133,134,135)(H2,136,137,138)/t79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105+,106-,109-,110-/m1/s1
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SMILES
P(O[C@@H]1[C@@H](CO[C@]2(C(=O)O)C[C@@H](O[C@]3(C(=O)O)C[C@@H](O)[C@@H](O)[C@@H]([C@@H](CO)O)O3)[C@@H](O)[C@@H]([C@@H](CO)O)O2)O[C@H](OC[C@@H]2[C@@H](O)[C@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OP(O)(=O)O)O2)[C@H](NC(=O)C[C@H](OC(=O)CCCCCCCCCCC)CCCCCCCCCCC)[C@H]1OC(=O)C[C@H](OC(=O)CCCCCCCCCCCCC)CCCCCCCCCCC)(=O)(O)O
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MS StandardView lipid standard
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms153Rings4Aromatic Rings0Rotatable Bonds98
 van der Waals
Molecular Volume
2245.47Topological Polar
Surface Area
646.71Hydrogen
Bond Donors
18Hydrogen
Bond Acceptors
41
 logP24.63Molar
Refractivity
581.93