Structure database (LMSD)

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LM IDLMSP0504AB05
Common Nameiso-LM1(d18:1/24:0)
Systematic NameGalβ1-3GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/24:0)
Synonyms-
Exact Mass
1338.8751 (neutral)    Calculate m/z:
FormulaC68H126N2O23
CategorySphingolipids [SP]
Main ClassNeutral glycosphingolipids [SP05]
Sub ClassGalβ1-3GlcNAcβ1-3Galβ1-4Glc- (Lacto series) [SP0504]
PubChem CID44260624
InChIKeyUFNRFGMPKULHSF-MDRLWBEHSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C68H126N2O23/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-27-29-31-33-3
5-37-39-52(77)70-46(47(76)38-36-34-32-30-28-26-17-15-13-11-9-7-5-2)44-86-66-60(8
4)58(82)62(51(43-74)90-66)91-68-61(85)64(56(80)50(42-73)89-68)93-65-53(69-45(3)7
5)63(55(79)49(41-72)87-65)92-67-59(83)57(81)54(78)48(40-71)88-67/h36,38,46-51,53
-68,71-74,76,78-85H,4-35,37,39-44H2,1-3H3,(H,69,75)(H,70,77)/b38-36+/t46-,47+,48
?,49?,50?,51?,53?,54-,55+,56-,57-,58+,59?,60?,61?,62+,63+,64-,65-,66+,67-,68-/m0
/s1
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](O[C@@H]4OC(CO)[C@H](O)[C@H](O)C4O)C3NC(=O)C)C2O)[C@H](O)C1O)([H])(NC(CCCCCCC
CCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
StatusActive (generated by computational methods)
Calculated physicochemical properties (?):
 Heavy Atoms93Rings4Aromatic Rings0Rotatable Bonds51
 van der Waals
Molecular Volume
1351.77Topological Polar
Surface Area
403.31Hydrogen
Bond Donors
15Hydrogen
Bond Acceptors
23
 logP11.85Molar
Refractivity
358.33