Structure Database (LMSD)
Common Name
Lipid IVA
Systematic Name
Lipid IVA
Synonyms
3D model of Lipid IVA
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
Category
Main Class
Sub Class
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
References
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
Admin
Created at
-
Updated at
18th Nov 2021