Structure database (LMSD)
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  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMSL01040001
Common NameLipid IVA (W)
Systematic NameLipid IVA
Synonyms-
Exact Mass
1404.8540 (neutral)    Calculate m/z:
FormulaC68H130N2O23P2
CategorySaccharolipids [SL]
Main ClassAcylaminosugars [SL01]
Sub ClassTetraacylaminosugars [SL0104]
PubChem CID5771769
CHEBI ID29056
InChIKeyKVJWZTLXIROHIL-NNLVAGNPSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
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
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SMILES
O1C(CO[C@H]2[C@H](C(OC(=O)C[C@H](O)CCCCCCCCCCC)[C@H](OP(O)(=O)O)C(CO)O2)NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](O)C([C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@H]1OP(=O)(O)O)OC(=O)C[C@H](O)CCCCCCCCCCC
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MS StandardView lipid standard
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms95Rings2Aromatic Rings0Rotatable Bonds62
 van der Waals
Molecular Volume		1413.51Topological Polar
Surface Area		397.53Hydrogen
Bond Donors		12Hydrogen
Bond Acceptors		25
 logP16.14Molar
Refractivity		367.50