Structure Database (LMSD)

Common Name
Lauroyl-Kdo2-Lipid IVA
Systematic Name
Dodecanoyl-Kdo2-Lipid IVA
Synonyms
LM ID
LMSL02000002
Formula
C96H176N2O38P2
Exact Mass
Calculate m/z
2027.137644
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Saccharolipids [SL]
Acylaminosugar glycans [SL02]

String Representations

InChiKey (Click to copy)
JVUUYJGQIVCMIU-BKRVPYRZSA-N
InChi (Click to copy)
InChI=1S/C96H176N2O38P2/c1-6-11-16-21-26-31-36-41-46-51-66(101)56-76(107)97-81-89(130-79(110)57-67(102)52-47-42-37-32-27-22-17-12-7-2)85(114)74(128-92(81)136-138(122,123)124)64-125-91-82(98-77(108)59-69(54-49-44-39-34-29-24-19-14-9-4)127-78(109)55-50-45-40-35-30-25-20-15-10-5)90(131-80(111)58-68(103)53-48-43-38-33-28-23-18-13-8-3)88(135-137(119,120)121)75(129-91)65-126-95(93(115)116)61-73(84(113)87(133-95)72(106)63-100)132-96(94(117)118)60-70(104)83(112)86(134-96)71(105)62-99/h66-75,81-92,99-106,112-114H,6-65H2,1-5H3,(H,97,107)(H,98,108)(H,115,116)(H,117,118)(H2,119,120,121)(H2,122,123,124)/t66-,67-,68-,69-,70?,71-,72-,73-,74?,75?,81+,82+,83-,84-,85-,86?,87?,88-,89?,90?,91-,92-,95-,96-/m1/s1
SMILES (Click to copy)

Other Databases

PubChem CID
9776848

Calculated Physicochemical Properties

Heavy Atoms 138
Rings 4
Aromatic Rings 0
Rotatable Bonds 84
Van der Waals Molecular Volume 1997.12
Topological Polar Surface Area 640.64
Hydrogen Bond Donors 19
Hydrogen Bond Acceptors 38
logP 19.38
Molar Refractivity 516.98

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Created at
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Updated at
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