Structure database (LMSD)

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LM IDLMSP0508AA08
Common Name-
Systematic NameGlcNAcβ1-4Manβ1-4Glcβ-Cer(d18:1/26:1(17Z))
Synonyms-
Exact Mass
1202.8380 (neutral)    Calculate m/z:
FormulaC64H118N2O18
CategorySphingolipids [SP]
Main ClassNeutral glycosphingolipids [SP05]
Sub ClassGlcNAcβ1-3Manβ1-4Glc- (Arthro series) [SP0508]
PubChem CID44261955
InChIKeyRLUQFQOWDXKFCR-WJSIRJATSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C64H118N2O18/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-29-31-3
3-35-37-39-41-52(72)66-47(48(71)40-38-36-34-32-30-28-17-15-13-11-9-7-5-2)45-79-6
3-58(77)56(75)61(50(43-68)81-63)84-64-59(78)57(76)60(51(44-69)82-64)83-62-53(65-
46(3)70)55(74)54(73)49(42-67)80-62/h18-19,38,40,47-51,53-64,67-69,71,73-78H,4-17
,20-37,39,41-45H2,1-3H3,(H,65,70)(H,66,72)/b19-18-,40-38+/t47-,48+,49?,50?,51?,5
3?,54+,55+,56+,57+,58?,59?,60+,61+,62-,63+,64-/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(CCCCCCCCCCCCCCC/C=C\CCCCCCCC)=O)[C@]([
H])(O)/C=C/CCCCCCCCCCCCC
StatusActive (generated by computational methods)
Calculated physicochemical properties (?):
 Heavy Atoms84Rings3Aromatic Rings0Rotatable Bonds49
 van der Waals
Molecular Volume
1248.34Topological Polar
Surface Area
322.09Hydrogen
Bond Donors
12Hydrogen
Bond Acceptors
18
 logP12.86Molar
Refractivity
331.79