Structure database (LMSD)

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LM IDLMSP0505AA07
Common NamenLc4Cer(d18:1/24:1(15Z))
Systematic NameGalβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/24:1(15Z))
Synonyms-
Exact Mass
1336.8595 (neutral)    Calculate m/z:
FormulaC68H124N2O23
CategorySphingolipids [SP]
Main ClassNeutral glycosphingolipids [SP05]
Sub ClassGalβ1-4GlcNAcβ1-3Galβ1-4Glc- (Neolacto series) [SP0505]
PubChem CID70699271
InChIKeyJUAAESYHBJPAHT-HYFJNGGSSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C68H124N2O23/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-27-29-31-33-35-37-39-52(77)70-46(47(76)38-36-34-32-30-28-26-17-15-13-11-9-7-5-2)44-86-66-60(84)58(82)63(51(43-74)90-66)92-68-61(85)64(55(79)49(41-72)88-68)93-65-53(69-45(3)75)56(80)62(50(42-73)89-65)91-67-59(83)57(81)54(78)48(40-71)87-67/h18-19,36,38,46-51,53-68,71-74,76,78-85H,4-17,20-35,37,39-44H2,1-3H3,(H,69,75)(H,70,77)/b19-18-,38-36+/t46-,47+,48?,49?,50?,51?,53?,54-,55-,56+,57-,58+,59?,60?,61?,62+,63+,64-,65-,66+,67-,68-/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[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O)C4O)[C@H](O)C3NC(=O)C)C2O)[C@H](O)C1O)([H])(NC(CCCCCCCCCCCCC/C=C\CCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
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StatusActive (generated by computational methods)
Calculated physicochemical properties (?):
 Heavy Atoms93Rings4Aromatic Rings0Rotatable Bonds50
 van der Waals
Molecular Volume
1349.13Topological Polar
Surface Area
403.31Hydrogen
Bond Donors
15Hydrogen
Bond Acceptors
23
 logP11.62Molar
Refractivity
358.24