Structure database (LMSD)

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LM IDLMSP0501AB02
Common NameLacCer(d18:1/12:0)
Systematic NameN-(dodecanoyl)-1-b-lactosyl-sphing-4-enine
SynonymsC12 lactosyl ceramide
Exact Mass
805.5551 (neutral)    Calculate m/z:
FormulaC42H79NO13
CategorySphingolipids [SP]
Main ClassNeutral glycosphingolipids [SP05]
Sub ClassSimple Glc series [SP0501]
PubChem CID52931260
SWISSLIPIDS IDSLM:000395338
InChIKeyKNWHKVBHCLQVFX-XDVBGNTGSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C42H79NO13/c1-3-5-7-9-11-13-14-15-16-18-19-21-23-25-31(46)30(43-34(47)26-24-22-20-17-12-10-8-6-4-2)29-53-41-39(52)37(50)40(33(28-45)55-41)56-42-38(51)36(49)35(48)32(27-44)54-42/h23,25,30-33,35-42,44-46,48-52H,3-22,24,26-29H2,1-2H3,(H,43,47)/b25-23+/t30-,31+,32?,33?,35-,36-,37+,38?,39?,40+,41+,42-/m0/s1
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SMILES
[C@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O)C2O)[C@H](O)C1O)([H])(NC(CCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms56Rings2Aromatic Rings0Rotatable Bonds32
 van der Waals
Molecular Volume
830.43Topological Polar
Surface Area
232.00Hydrogen
Bond Donors
9Hydrogen
Bond Acceptors
13
 logP7.94Molar
Refractivity
219.97