Structure Database (LMSD)

N HN O O NH O O OH OH HO O HO O OH O O HO P O O HO P O HO O
Common Name
UDP-2,3-diacyl-GlcN
Systematic Name
UDP-2,3-bis-(3R-hydroxy-tetradecanoyl)-αD-glucosamine
Synonyms
LM ID
LMSL01020002
Formula
C43H77N3O20P2
Exact Mass
Calculate m/z
1017.457573
Status
Active
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Main

Classification

Category
Main Class
Sub Class
Saccharolipids [SL]
Acylaminosugars [SL01]
Diacylaminosugars [SL0102]

String Representations

InChiKey (Click to copy)
KOJCFMYSTWNMQW-RUAJDYCTSA-N
InChi (Click to copy)
InChI=1S/C43H77N3O20P2/c1-3-5-7-9-11-13-15-17-19-21-29(48)25-34(51)44-36-40(64-35(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)66-67(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)/t29-,30-,31-,32-,36-,37-,38-,39-,40-,41-,42-/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]1NC(C[C@@H](CCCCCCCCCCC)O)=O)OC(C[C@@H](CCCCCCCCCCC)O)=O)O)CO)(=O)O

References

Other Databases

CHEBI ID
82845
PubChem CID
25203769
PDB ID
UDG

Calculated Physicochemical Properties

Heavy Atoms 68
Rings 3
Aromatic Rings 1
Rotatable Bonds 36
Van der Waals Molecular Volume 939.74
Topological Polar Surface Area 356.53
Hydrogen Bond Donors 10
Hydrogen Bond Acceptors 23
logP 8.64
Molar Refractivity 249.49

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Created at
-
Updated at
9th Dec 2021