Structure Database (LMSD)

Systematic Name
UDP-3-(3R-hydroxy-tetradecanoyl)-αD-glucosamine
Synonyms
LM ID
LMSL01010001
Status
Active
Exact Mass
Calculate m/z
791.264293
Formula
C29H51N3O18P2
Show lipids differing only in stereochemistry/bond geometry
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MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

Category
Main Class
Sub Class
Saccharolipids [SL]
Acylaminosugars [SL01]
Monoacylaminosugars [SL0101]

String Representations

InChiKey (Click to copy)
ZFPNNOXCEDQJQS-SSVOXRMNSA-N
InChi (Click to copy)
InChI=1S/C29H51N3O18P2/c1-2-3-4-5-6-7-8-9-10-11-17(34)14-21(36)48-26-22(30)28(47-18(15-33)24(26)38)49-52(43,44)50-51(41,42)45-16-19-23(37)25(39)27(46-19)32-13-12-20(35)31-29(32)40/h12-13,17-19,22-28,33-34,37-39H,2-11,14-16,30H2,1H3,(H,41,42)(H,43,44)(H,31,35,40)/t17-,18-,19-,22-,23-,24-,25-,26-,27-,28-/m1/s1
SMILES (Click to copy)
O(P(O)(=O)OC[C@@H]1[C@@H](O)[C@@H](O)[C@H](N2C(=O)NC(=O)C=C2)O1)P(O[C@H]1O[C@@H]([C@H]([C@@H]([C@H]1N)OC(C[C@@H](CCCCCCCCCCC)O)=O)O)CO)(=O)O

References

Other Databases

KEGG ID
C11521
CHEBI ID
71619
PubChem CID
25201749

Calculated Physicochemical Properties

Heavy Atoms 52
Rings 3
Aromatic Rings 1
Rotatable Bonds 23
Van der Waals Molecular Volume 682.60
Topological Polar Surface Area 333.22
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 21
logP 4.53
Molar Refractivity 182.56

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Created at
-
Updated at
9th Dec 2021