Structure database (LMSD)

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LM IDLMSP06030001
Common NameGlcAβ-Cer(d18:1/18:0)
Systematic NameN-(octadecanoyl)-1-β-glucuronosyl-sphing-4-enine
SynonymsN-(stearoyl)-1-β-glucuronosyl-sphing-4-enine
Exact Mass
741.5755 (neutral)    Calculate m/z:
FormulaC42H79NO9
CategorySphingolipids [SP]
Main ClassAcidic glycosphingolipids [SP06]
Sub ClassGlucuronosphingolipids [SP0603]
PubChem CID5771776
InChIKeySXHBKSLGLTVIHI-CYNUKGOJSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C42H79NO9/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-36(45)43-34(33-51-42-39(48)37(46)38(47)40(52-42)41(49)50)35(44)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h29,31,34-35,37-40,42,44,46-48H,3-28,30,32-33H2,1-2H3,(H,43,45)(H,49,50)/b31-29+/t34-,35+,37-,38-,39+,40-,42+/m0/s1
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SMILES
O=C(CCCCCCCCCCCCCCCCC)N[C@@]([H])(CO[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](C(O)=O)O1)[C@@](O)([H])/C=C/CCCCCCCCCCCCC
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms52Rings1Aromatic Rings0Rotatable Bonds35
 van der Waals
Molecular Volume
804.99Topological Polar
Surface Area
167.85Hydrogen
Bond Donors
6Hydrogen
Bond Acceptors
10
 logP10.55Molar
Refractivity
212.04