Structure Database (LMSD)

Common Name
Lipid IVA
Systematic Name
Lipid IVA
Synonyms
LM ID
LMSL01040001
Formula
C68H130N2O23P2
Exact Mass
Calculate m/z
1404.853969
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)
KVJWZTLXIROHIL-QDORLFPLSA-N
InChi (Click to copy)
InChI=1S/C68H130N2O23P2/c1-5-9-13-17-21-25-29-33-37-41-51(72)45-57(76)69-61-65(90-59(78)47-53(74)43-39-35-31-27-23-19-15-11-7-3)63(80)56(89-68(61)93-95(84,85)86)50-87-67-62(70-58(77)46-52(73)42-38-34-30-26-22-18-14-10-6-2)66(64(55(49-71)88-67)92-94(81,82)83)91-60(79)48-54(75)44-40-36-32-28-24-20-16-12-8-4/h51-56,61-68,71-75,80H,5-50H2,1-4H3,(H,69,76)(H,70,77)(H2,81,82,83)(H2,84,85,86)/t51-,52-,53-,54-,55-,56-,61-,62-,63-,64-,65-,66-,67-,68-/m1/s1
SMILES (Click to copy)
OP(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](OP(O)(=O)O)[C@@H](CO)O2)O1)(=O)O

Other Databases

Wikipedia
lipid_a
CHEBI ID
29056
PubChem CID
5771769

Calculated Physicochemical Properties

Heavy Atoms 95
Rings 2
Aromatic Rings 0
Rotatable Bonds 62
Van der Waals Molecular Volume 1413.51
Topological Polar Surface Area 397.53
Hydrogen Bond Donors 12
Hydrogen Bond Acceptors 25
logP 16.14
Molar Refractivity 367.50

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Created at
-
Updated at
18th Nov 2021