Structure Database (LMSD)

Common Name
Lipid A -disaccharide-1-P
Systematic Name
Lipid A -disaccharide-1-phosphate
Synonyms
LM ID
LMSL01040002
Formula
C68H129N2O20P
Exact Mass
Calculate m/z
1324.887636
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Saccharolipids [SL]
Acylaminosugars [SL01]
Tetraacylaminosugars [SL0104]

String Representations

InChiKey (Click to copy)
HLDJGHAAKRKPAV-QDORLFPLSA-N
InChi (Click to copy)
InChI=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(82,83)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
SMILES (Click to copy)
O(P(O)(=O)O)[C@@H]1[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@H](O)[C@@H](CO[C@H]2[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@H](O)[C@@H](CO)O2)O1

Other Databases

CHEBI ID
18380
PubChem CID
9776847

Calculated Physicochemical Properties

Heavy Atoms 91
Rings 2
Aromatic Rings 0
Rotatable Bonds 60
Van der Waals Molecular Volume 1367.31
Topological Polar Surface Area 351.00
Hydrogen Bond Donors 11
Hydrogen Bond Acceptors 22
logP 15.68
Molar Refractivity 356.87

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Created at
-
Updated at
22nd Nov 2021