Structure database (LMSD)

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LM IDLMSP06020005
Common Name(3'-sulfo)Galβ-Cer(d18:1/20:0(2OH))
Systematic NameN-(2-hydroxy-eicosanoyl)-1-β-(3'-sulfo)-glucosyl-sphing-4-enine
SynonymsC20(OH) Sulfatide
Exact Mass
851.5793 (neutral)    Calculate m/z:
FormulaC44H85NO12S
CategorySphingolipids [SP]
Main ClassAcidic glycosphingolipids [SP06]
Sub ClassSulfoglycosphingolipids (sulfatides) [SP0602]
PubChem CID24779581
InChIKeyBSPHGAPKLMNQGB-PIWARLTLSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C44H85NO12S/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-33-38(48)43(
51)45-36(37(47)32-30-28-26-24-22-20-16-14-12-10-8-6-4-2)35-55-44-41(50)42(57-58(
52,53)54)40(49)39(34-46)56-44/h30,32,36-42,44,46-50H,3-29,31,33-35H2,1-2H3,(H,45
,51)(H,52,53,54)/b32-30+/t36-,37+,38?,39+,40-,41?,42?,44+/m0/s1
SMILES[C@](CO[C@@H]1O[C@H](CO)[C@H](O)C(OS(=O)(=O)O)C1O)([H])(NC(C(O)CCCCCCCCCCCCCCCCC
C)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms58Rings1Aromatic Rings0Rotatable Bonds39
 van der Waals
Molecular Volume
887.11Topological Polar
Surface Area
214.38Hydrogen
Bond Donors
7Hydrogen
Bond Acceptors
12
 logP11.86Molar
Refractivity
233.44