Structure database (LMSD)

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LM IDLMSP0508AA07
Common Name-
Systematic NameGlcNAcβ1-4Manβ1-4Glcβ-Cer(d18:1/24:1(15Z))
Synonyms-
Exact Mass
1174.8067 (neutral)    Calculate m/z:
FormulaC62H114N2O18
CategorySphingolipids [SP]
Main ClassNeutral glycosphingolipids [SP05]
Sub ClassGlcNAcβ1-3Manβ1-4Glc- (Arthro series) [SP0508]
PubChem CID44261954
InChIKeyFTTSKPNEBSLOLQ-XOVUVBPHSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C62H114N2O18/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-27-29-31-33-3
5-37-39-50(70)64-45(46(69)38-36-34-32-30-28-26-17-15-13-11-9-7-5-2)43-77-61-56(7
5)54(73)59(48(41-66)79-61)82-62-57(76)55(74)58(49(42-67)80-62)81-60-51(63-44(3)6
8)53(72)52(71)47(40-65)78-60/h18-19,36,38,45-49,51-62,65-67,69,71-76H,4-17,20-35
,37,39-43H2,1-3H3,(H,63,68)(H,64,70)/b19-18-,38-36+/t45-,46+,47?,48?,49?,51?,52+
,53+,54+,55+,56?,57?,58+,59+,60-,61+,62-/m0/s1
SMILES[C@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@@H](O[C@@H]3OC(CO)[C@@H](O)[C@H](O)C
3NC(=O)C)[C@H](O)C2O)[C@H](O)C1O)([H])(NC(CCCCCCCCCCCCC/C=C\CCCCCCCC)=O)[C@]([H]
)(O)/C=C/CCCCCCCCCCCCC
StatusActive (generated by computational methods)
Calculated physicochemical properties (?):
 Heavy Atoms82Rings3Aromatic Rings0Rotatable Bonds47
 van der Waals
Molecular Volume
1213.74Topological Polar
Surface Area
322.09Hydrogen
Bond Donors
12Hydrogen
Bond Acceptors
18
 logP12.08Molar
Refractivity
322.56