Structure database (LMSD)

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LM IDLMSL01020002
Common NameUDP-2,3-diacyl-GlcN
Systematic NameUDP-2,3-bis-(3R-hydroxy-tetradecanoyl)-αD-glucosamine
Synonyms-
Exact Mass
1017.4576 (neutral)    Calculate m/z:
FormulaC43H77N3O20P2
CategorySaccharolipids [SL]
Main ClassAcylaminosugars [SL01]
Sub ClassDiacylaminosugars [SL0102]
PubChem CID3247033
InChIKeyKOJCFMYSTWNMQW-WZXDMHAYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C43H77N3O20P2/c1-3-5-7-9-11-13-15-17-19-21-29(48)25-34(51)44-36-40(64-3
5(52)26-30(49)22-20-18-16-14-12-10-8-6-4-2)38(54)31(27-47)63-42(36)65-68(59,60)6
6-67(57,58)61-28-32-37(53)39(55)41(62-32)46-24-23-33(50)45-43(46)56/h23-24,29-32
,36-42,47-49,53-55H,3-22,25-28H2,1-2H3,(H,44,51)(H,57,58)(H,59,60)(H,45,50,56)/t
29-,30-,31?,32-,36?,37?,38-,39+,40-,41-,42-/m1/s1
SMILES[C@H]1(O)[C@H](OC(=O)C[C@H](O)CCCCCCCCCCC)C(NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OP
(=O)(O)OP(O)(=O)OC[C@H]2O[C@@H](N3C=CC(=O)NC3=O)[C@@H](O)C2O)OC1CO
MS StandardView lipid standard
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms68Rings3Aromatic Rings1Rotatable Bonds36
 van der Waals
Molecular Volume
939.74Topological Polar
Surface Area
356.53Hydrogen
Bond Donors
10Hydrogen
Bond Acceptors
21
 logP8.64Molar
Refractivity
249.49