Structure database (LMSD)

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LM IDLMSP0505AA02
Common NamenLc4Cer(d18:1/18:0)
Systematic NameGalβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/18:0)
Synonyms-
Exact Mass
1254.7812 (neutral)    Calculate m/z:
FormulaC62H114N2O23
CategorySphingolipids [SP]
Main ClassNeutral glycosphingolipids [SP05]
Sub ClassGalβ1-4GlcNAcβ1-3Galβ1-4Glc- (Neolacto series) [SP0505]
PubChem CID70699266
InChIKeyVZXAJXPKKRUFPM-YVYILJLHSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C62H114N2O23/c1-4-6-8-10-12-14-16-18-19-21-23-25-27-29-31-33-46(71)64-40(41(70)32-30-28-26-24-22-20-17-15-13-11-9-7-5-2)38-80-60-54(78)52(76)57(45(37-68)84-60)86-62-55(79)58(49(73)43(35-66)82-62)87-59-47(63-39(3)69)50(74)56(44(36-67)83-59)85-61-53(77)51(75)48(72)42(34-65)81-61/h30,32,40-45,47-62,65-68,70,72-79H,4-29,31,33-38H2,1-3H3,(H,63,69)(H,64,71)/b32-30+/t40-,41+,42?,43?,44?,45?,47?,48-,49-,50+,51-,52+,53?,54?,55?,56+,57+,58-,59-,60+,61-,62-/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(CCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
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StatusActive (generated by computational methods)
Calculated physicochemical properties (?):
 Heavy Atoms87Rings4Aromatic Rings0Rotatable Bonds45
 van der Waals
Molecular Volume
1247.97Topological Polar
Surface Area
403.31Hydrogen
Bond Donors
15Hydrogen
Bond Acceptors
23
 logP9.51Molar
Refractivity
330.63